Kitagawa Yasutaka 北河康隆

… Alternative Names

KITAGAWA Yasutaka 北河康隆

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Researcher Number	60362612
Other IDs	https://orcid.org/0000-0002-6583-7026
External Links
Affiliation (Current)	2025: 大阪大学, 大学院基礎工学研究科, 教授
Affiliation (based on the past Project Information) *help	2023 – 2024: 大阪大学, 大学院基礎工学研究科, 教授 2021 – 2022: 大阪大学, 大学院基礎工学研究科, 准教授 2014 – 2021: 大阪大学, 基礎工学研究科, 准教授 2013: 大阪大学, 大学院・理学研究科, 助教 2012 – 2013: 大阪大学, 理学(系)研究科(研究院), 助教 … More 2010 – 2011: 大阪大学, 理学研究科, 助教 2007 – 2010: Osaka University, 大学院・理学研究科, 助教 2004 – 2006: 大阪大学, 理学研究科, 助手 2003 – 2004: 大阪大学, 大学院・理学研究科, 助手 Less
Review Section/Research Field	Principal Investigator Basic Section 32020:Functional solid state chemistry-related / Science and Engineering / Inorganic chemistry / Transition State Control / Functional solid state chemistry Except Principal Investigator Science and Engineering / Functional materials chemistry / Physical chemistry / Medium-sized Section 33:Organic chemistry and related fields / Basic Section 34010:Inorganic/coordination chemistry-related / Science and Engineering / Physical chemistry
Keywords	Principal Investigator 量子化学 / 多核遷移金属錯体 / 磁性 / 分子素子 / 電気伝導性 / 光物性 / DNA-metal錯体 / 第一原理計算 / 物性 / 伝導性 … More / スピン射影構造最適化法 / 電子状態理論 / d-π複合電子系機能材料 / 双安定性 / バンド計算 / 量子化学計算 / d-π複合電子系機能性材料 / In silico分子デザイン / EMACs / 単分子磁石 / 分子設計 / 理論計算 / 金属錯体 / 開殻電子状態 / 単分子トランジスタ / 分子回路 / 単分子電気伝導 / 分子エレクトロニクス / 理論設計 / １分子トランジスタ / スピン非制限（BS）法 / 遷移状態 / ビラジカル / スピン射影（AP）法 / ビラジカル構造 / 近似スピン射影法 / スピン混入誤差 / スピン非制限(BS)法 / 密度汎関数（DFT）計算 / 物性予測 / 遷移金属錯体 / 分子素子設計 / 強相関電子系 / スピン射影(AP)エネルギー微分法 / 物性パラメータ / AP-opt法 / MMX錯体 / スピン射影構造適化(AP-opt)法 / 金属酵素活性中心 / MX錯体 / スピン射影エネルギー微分法 / 生物無機量子化学 / 磁気的相互作用 / 無機量子化学 / J値 / 生体内活性中心 / 有効交換積分値 / ハイブリッド密度汎関数法 / 高精度量子化学計算 / 一次元多核遷移金属錯体 … More Except Principal Investigator クラスター / 擬縮重多電子系 / 化学反応性 / 伝導性 / メゾスコピック / 構造最適化 / 対称性の破れ / 貴金属 / ナノ構造 / 低次元細孔 / ヘテロ接合 / スピンフラストレーション / 一般化スピン軌道(GSO) / 第一原理計算 / 磁気異方性 / 開殻性 / フルオレニル / フェナレニル / スピン間相互作用 / 有機マルチラジカル種 / 核化学 / 相対論的量子化学計算 / 相対論効果 / 微量分析 / 化学 / 重元素 / 電子状態理論 / 時間分解分光法 / ３重項-３重項消光 / 分光測定 / 分子軌道法 / 分子動力学 / 高速分光 / 分子動力法 / 三重項-三重項消滅 / 時間分解分光 / 高精度量子化学計算 / 三重項-三重項消光 / 高速分光測定 / ３重項消光 / １重項分裂 / 分子動力学計算 / エネルギー移動 / 三重項消光 / 一重項分裂 / 分子動力学法 / 電子状態計算 / spin fluctuation / quantum chemistry / high temperature superconductor / effective exchange integral (Jab) / molecular magnetic metal / noncollinear magnetism / strong electron correlation / generalized spin orbital(GSO) / Mn_4O_4クラスター / Cr_3,Cr_4クラスター / GSO DFT / GSO HF / 一般化スピン軌道 / 一般化スピン軌動(GSO) / 有効交換積分(Jab)値 / スピン揺らぎ / 量子化学 / 高温超伝導 / 有効交換積分(J_<ab>)値 / 分子磁性金属 / ノンコリニア磁性 / 強相関電子系 / 磁気特性 / 光特性 / サブナノクラスター / 理論計算 / ナノ材料 / 量子化学計算 / 光物性 / 磁性 / 金属錯体 / コロイド・超微粒子 / ラジカル機構 / p450 / UB3LYP / MRCC / CaMn405クラスター / 反応機構 / 光合成活性中心 / 遷移状態計算 / 酸素添加反応 / メタンモノオキシゲネース / 水分解反応 / 光合成PSII / OEC / CaMn_4O_5クラスター / p-450 / MMO, OEC, PSII / p. 450 / 理論的研究 / 機能発現 / 電子構造 / 生体内多核遷移金属錯体 / 磁気的相互作 / スピンシミュレーション / 有効交換相互作用 / 有機金属錯体 / 磁気的相互作用 / 有機磁性体 / カイラル磁石 / ジャロシンスキー・守谷項 / DおよびE値 / MnCu二核錯体 / ノンコリニアー磁性 / 単分子磁石 / スピン軌道相互作用 / ジャロシンスキー-守谷パラメータ / P450 / 鉄イオウ錯体 / ヘモシアニン / エネルギー勾配法 / 近似遮蔽 / 電荷 / スピン / 軌道 / 密度汎関数法 / カイラル分子磁性体 / 単分子磁性体 / スピンカイラリティ Less

Synthesis and electronic structure of multi-spin compounds
- Principal Investigator
  
  久保孝史
- Project Period (FY)
  2024 – 2027
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Review Section
  
  Medium-sized Section 33:Organic chemistry and related fields
- Research Institution
  Osaka University
In silico design of innovative functional materials bearing bistability based on d-pi electron hybrid systemsPrincipal Investigator
- Principal Investigator
  
  北河康隆
- Project Period (FY)
  2022 – 2025
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32020:Functional solid state chemistry-related
- Research Institution
  Osaka University
Chemical researches for micro amounts of metals toward heavy element chemistry
- Principal Investigator
  
  Kasamatsu Yoshitaka
- Project Period (FY)
  2021 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 34010:Inorganic/coordination chemistry-related
- Research Institution
  Osaka University
Theoretical design of single molecule transistor using metal complexes with open-shell electronic statesPrincipal Investigator
- Principal Investigator
  
  Kitagawa Yasutaka
- Project Period (FY)
  2019 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 32020:Functional solid state chemistry-related
- Research Institution
  Osaka University
Deepening of biradical transition state calculation method and elucidation of reaction mechanism in real molecule systemsPrincipal Investigator
- Principal Investigator
  
  Kitagawa Yasutaka
- Project Period (FY)
  2015 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Transition State Control
- Research Institution
  Osaka University
Theoretical design of molecular devices using metal complexes and theoretical prediction of their properties by quantum chemical calculationsPrincipal Investigator
- Principal Investigator
  
  Yasutaka Kitagawa
- Project Period (FY)
  2014 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Functional solid state chemistry
- Research Institution
  Osaka University
Control of multiple spin exciton states by synergetic studies of theory and experiment
- Principal Investigator
  
  Yasuteru Shigeta
- Project Period (FY)
  2014 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  University of Tsukuba
量子化学計算に基づいた多核金属錯体による分子素子設計指針の構築と物性予測Principal Investigator
- Principal Investigator
  
  北河康隆
- Project Period (FY)
  2012 – 2013
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
Theoretical investigaiton for the generation of the properties by the control of spin and geometry of a small number atom containing cluster materials
- Principal Investigator
  
  OKUMURA Mitsutaka
- Project Period (FY)
  2011 – 2013
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Functional materials chemistry
- Research Institution
  Osaka University
量子化学計算による多核金属錯体の物性発現機構の解明と分子素子設計への展開Principal Investigator
- Principal Investigator
  
  北河康隆
- Project Period (FY)
  2010 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
Theoretical studies of electronic structure, chemical reaction and function of multi-nuclear transition-metal complexes in biological systems
- Principal Investigator
  
  YAMAGUCHI Kizashi
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  公益財団法人豊田理化学研究所
   Toyota Physical & Chemical Research Institute
貴金属クラスター触媒の原子レベル接合効果による協奏機能発現の理論的解明
- Principal Investigator
  
  奥村光隆
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
擬縮重多電子系の理論展開と実在系の解明
- Principal Investigator
  
  奥村光隆
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
不均一系触媒の原子レベル接合構造制御と触媒機能の理論的解明
- Principal Investigator
  
  OKUMURA Mitsutaka
- Project Period (FY)
  2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
擬縮重多電子系の理論の深化と実在系への展開
- Principal Investigator
  
  奥村光隆
- Project Period (FY)
  2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
Theoretical Investigation of Macroscopic Magnetism for Molecular Magnets using Statistical Theory and ab initio calculations
- Principal Investigator
  
  OKUMURA Mitsutaka
- Project Period (FY)
  2007 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Functional materials chemistry
- Research Institution
  Osaka University
First principle calculations for intraand inter-molecular interactions of polynuclear metal complexes and theoretical elucidation of mechanisms of their physical properties.Principal Investigator
- Principal Investigator
  
  KITAGAWA Yasutaka
- Project Period (FY)
  2007 – 2009
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Inorganic chemistry
- Research Institution
  Osaka University
Theoretical studies of magnetic anisotropy and spin chirality
- Principal Investigator
  
  YAMAGUCHI Kizashi
- Project Period (FY)
  2006 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University
一次元多核遷移金属錯体の構造・電子状態と物性発現に関する理論的研究Principal Investigator
- Principal Investigator
  
  北河康隆
- Project Period (FY)
  2004 – 2006
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Inorganic chemistry
- Research Institution
  Osaka University
Theoretical studies on molecular magnetism and superconductivity with the generalized spin orbital(GSO)
- Principal Investigator
  
  YAMAGUCHI Kizashi
- Project Period (FY)
  2002 – 2004
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University

[Book] SYMMETRY (GROUP THEORY) AND MATHEMATICAL TREATMENT IN CHEMISTRY2018
- Author(s)
  Y. Kitagawa, T. Saito, K. Yamaguchi
- Publisher
  InTech
- ISBN
  9789535156796
- Data Source
  KAKENHI-PROJECT-15KT0143
[Book] 錯体化学選書10 金属錯体の量子・計算化学 4.1章2015
- Author(s)
  重田育照、北河康隆
- Publisher
  三共出版
- Data Source
  KAKENHI-PLANNED-26107004
[Book] Syntheses and X-Ray Crystal Structures of Magnesium- Substituted Polyoxometalates in 'Advanced Topics in Crystallization'2015
- Author(s)
  Chika Nozaki Kato, Nami Ukai, Daisuke Miyamae, Shunya Arata, Toshifumi Kashiwagi, Masaru Nagami, Toshiya Mori, Yusuke Kataoka, Yasutaka Kitagawa, Hidemitsu Uno
- Total Pages
  20
- Publisher
  InTech
- Data Source
  KAKENHI-PROJECT-26410093
[Book] 錯体化学選書１０　金属錯体の量子・計算化学2014
- Author(s)
  北河康隆（分担執筆）
- Total Pages
  529
- Publisher
  三共出版
- Data Source
  KAKENHI-PROJECT-26410093
[Book] スピン化学が拓く分子磁性の新展開2014
- Author(s)
  北河康隆（分担執筆）
- Total Pages
  201
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-26410093
[Book] Carbon Magnet, Elsevier2006
- Author(s)
  K. Yamaguchi, S. Yamanaka and Y. Kitagawa, F. Palacio et.al.Eds
- Publisher
  The nature of effective exchange interactions
- Data Source
  KAKENHI-PROJECT-18350008
[Book] K. Scharnburg Ed. Elsevier2006
- Author(s)
  K. Yamaguchi, Y. Kitagawa, S. Yamanaka, D. Yamaki, T. Kawakami, M. Okumura, H. Nagao and S. K. Kruchinin
- Publisher
  First Principle Calculations of Effective Exchange Integrals for Copper Oxides and Isoelectronic Species, in NATO Series
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical Study on Thermal Structural Fluctuation Effects of Intermolecular Configurations on Singlet Fission in Pentacene Crystal Models2023
- Author(s)
  Tonami Takayoshi、Miyamoto Hajime、Nakano Masayoshi、Kishi Ryohei、Kitagawa Yasutaka
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 127 Issue: 8 Pages: 1883-1893
- DOI
  10.1021/acs.jpca.2c08864
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K04995, KAKENHI-PUBLICLY-21H05489, KAKENHI-PROJECT-19H00912, KAKENHI-PROJECT-20J20287, KAKENHI-PROJECT-22H04974, KAKENHI-PROJECT-23K23318
[Journal Article] Bilayered lanthanide squarate hydrates (Ln = Eu to Lu) and magnetization reversal barriers of 21 K for Ln = Tm and 57 K for Yb2023
- Author(s)
  Rina Takano, Koki Masuda, Keigo Cho, Yasutaka Kitagawa, Takayuki Ishida
- Journal Title
  
  Dalton Transaction
  
  Volume: 52 Issue: 26 Pages: 8873-8882
- DOI
  10.1039/d2dt03878a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23KJ0970, KAKENHI-PROJECT-21H01951, KAKENHI-PROJECT-23K23318
[Journal Article] Issues on DFT+U calculations of organic diradicals2023
- Author(s)
  Tada Kohei、Kitagawa Yasutaka
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 25 Issue: 46 Pages: 32110-32122
- DOI
  10.1039/d3cp04187e
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K23318
[Journal Article] Theoretical Study on the Open-Shell Electronic Structure and Electron Conductivity of [18]Annulene as a Molecular Parallel Circuit Model2023
- Author(s)
  Amamizu Naoka、Nishida Mitsuhiro、Sasaki Keisuke、Kishi Ryohei、Kitagawa Yasutaka
- Journal Title
  
  Nanomaterials
  
  Volume: 14 Issue: 1 Pages: 98-98
- DOI
  10.3390/nano14010098
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21K04995, KAKENHI-PROJECT-21H01951
[Journal Article] Generation and Characterization of a Tetraradical Embedded in a Curved Cyclic Paraphenylene Unit2023
- Author(s)
  Miyazawa Yuki、Wang Zhe、Hatano Sayaka、Takagi Ryukichi、Matsuoka Hideto、Amamizu Naoka、Kitagawa Yasutaka、Kayahara Eiichi、Yamago Shigeru、Abe Manabu
- Journal Title
  
  Chemistry A European Journal
  
  Volume: － Issue: 42
- DOI
  10.1002/chem.202301009
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K05039, KAKENHI-PROJECT-22KJ2323, KAKENHI-PROJECT-21H05027, KAKENHI-PROJECT-21H01921, KAKENHI-PROJECT-21H01951, KAKENHI-PROJECT-23K23318
[Journal Article] Structure determination and magnetic studies of triazole chelated Co(II) coordination polymers2023
- Author(s)
  Chen Bo‐Hao、Xu Jun‐Jia、Lai Wei‐Ren、Chang Chung‐Kai、Chen Jeng‐Lung、Lee Jyh‐Fu、Chen Jin‐Ming、Sheu Hwo‐Shuenn、Lee Jey‐Jau、Kubota Yoshiki、Chiang Ming‐Hsi、Kitagawa Yasutaka、Chuang Yu‐Chun、Hsu I‐Jui
- Journal Title
  
  Journal of the Chinese Chemical Society
  
  Volume: 70 Issue: 5 Pages: 1187-1199
- DOI
  10.1002/jccs.202300061
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Journal Article] Effects of introducing nitrogen atoms into oligoacene skeleton on vibronic coupling and singlet fission dynamics2023
- Author(s)
  Tonami Takayoshi、Nakano Masayoshi、Kishi Ryohei、Kitagawa Yasutaka
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 813 Pages: 140311-140311
- DOI
  10.1016/j.cplett.2023.140311
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21K04995, KAKENHI-PUBLICLY-21H05489, KAKENHI-PROJECT-19H00912, KAKENHI-PROJECT-20J20287, KAKENHI-PROJECT-22H04974, KAKENHI-PROJECT-23K23318
[Journal Article] Densely Packed CO2 Aids Charge, Spin, and Lattice Ordering Partially Fluctuated in a Porous Metal-Organic Framework Magnet2023
- Author(s)
  Kosaka Wataru、Hiwatashi Yoshie、Amamizu Naoka、Kitagawa Yasutaka、Zhang Jun、Miyasaka Hitoshi
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 62 Issue: 48
- DOI
  10.1002/anie.202312205
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K17899, KAKENHI-PROJECT-18H05208, KAKENHI-PROJECT-20H00381, KAKENHI-PROJECT-23K21104, KAKENHI-PROJECT-23K23318
[Journal Article] CO2-Sensitive Porous Magnet: Antiferromagnet Creation from a Paramagnetic Charge-Transfer Layered Metal-Organic Framework2023
- Author(s)
  Zhang Jun、Kosaka Wataru、Liu Qingxin、Amamizu Naoka、Kitagawa Yasutaka、Miyasaka Hitoshi
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 145 Issue: 48 Pages: 26179-26189
- DOI
  10.1021/jacs.3c08583
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K17899, KAKENHI-PROJECT-18H05208, KAKENHI-PROJECT-20H00381, KAKENHI-PROJECT-23K21104, KAKENHI-PROJECT-21H01951, KAKENHI-PROJECT-23K23318
[Journal Article] Open-Shell Germylene Stabilized by a Phenalenyl-Based Ligand2023
- Author(s)
  Kodama Takuya、Uchida Kenta、Nakasuji Chihiro、Kishi Ryohei、Kitagawa Yasutaka、Tobisu Mamoru
- Journal Title
  
  Inorganic Chemistry
  
  Volume: 62 Issue: 20 Pages: 7861-7867
- DOI
  10.1021/acs.inorgchem.3c00583
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K13729, KAKENHI-PROJECT-21K04995, KAKENHI-PROJECT-23K23318
[Journal Article] A metal-organic framework that exhibits CO2-induced transitions between paramagnetism and ferrimagnetism2021
- Author(s)
  Zhang Jun、Kosaka Wataru、Kitagawa Yasutaka、Miyasaka Hitoshi
- Journal Title
  
  Nature Chemistry
  
  Volume: 13 Issue: 2 Pages: 191-199
- DOI
  10.1038/s41557-020-00577-y
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H00381, KAKENHI-PROJECT-18K05055, KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-20K15294, KAKENHI-PROJECT-18H05208
[Journal Article] Formate-driven catalysis and mechanism of an iridium-copper complex for selective aerobic oxidation of aromatic olefins in water2021
- Author(s)
  Shimoyama Yoshihiro、Kitagawa Yasutaka、Ohgomori Yuji、Kon Yoshihiro、Hong Dachao
- Journal Title
  
  Chemical Science
  
  Volume: 12 Issue: 16 Pages: 5796-5803
- DOI
  10.1039/d0sc06634f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K15328, KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-21K05104
[Journal Article] Theoretical Study on Redox Potential Control of Iron-Sulfur Cluster by Hydrogen Bonds: A Possibility of Redox Potential Programming2021
- Author(s)
  Era Iori、Kitagawa Yasutaka、Yasuda Natsumi、Kamimura Taigo、Amamizu Naoka、Sato Hiromasa、Cho Keigo、Okumura Mitsutaka、Nakano Masayoshi
- Journal Title
  
  Molecules
  
  Volume: 26 Issue: 20 Pages: 6129-6129
- DOI
  10.3390/molecules26206129
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-21H01887
[Journal Article] Anion- and cation-exchange studies of Zr, Hf, and Th using ion-exchange resin and fiber in H2SO4 media for chemical characterization of sulfate complex of Rf2021
- Author(s)
  E. Watanabe, Y. Kasamatsu, T. Yokokita, S. Hayami, K. Tonai, H. Ninomiya, N. Kondo, Y. Shigekawa, H. Haba, Y. Kitagawa, M. Nakano, and A. Shinohara
- Journal Title
  
  Solvent Extr. Ion Exch.
  
  Volume: 未定 Issue: 6 Pages: 1-16
- DOI
  10.1080/07366299.2021.2020956
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17H01081, KAKENHI-PROJECT-20K14500, KAKENHI-PROJECT-20K15317, KAKENHI-PROJECT-21H01951
[Journal Article] Chiral Octapalladium Chains Supported by Enantiopure P-Stereogenic Linear Tetraphosphines, (R,R)- and (S,S)-Ph2PCH2P(Ph)CH2P(Ph)CH2PPh22021
- Author(s)
  Tanase Tomoaki、Nakamae Kanako、Hayashi Suzui、Okue Ayumi、Otaki Risa、Nishida Tomoko、Ura Yasuyuki、Kitagawa Yasutaka、Nakajima Takayuki
- Journal Title
  
  Inorganic Chemistry
  
  Volume: 60 Issue: 5 Pages: 3259-3273
- DOI
  10.1021/acs.inorgchem.0c03684
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-19H04582, KAKENHI-PROJECT-20K15300, KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-18H03914
[Journal Article] Synthesis of Hexaazatriphenylene Charge-Transfer Complexes and Their Application in Cathode Active Materials for Lithium-Ion Batteries2021
- Author(s)
  Nakao Keisuke、Kamakura Yoshinobu、Fujiwara Makoto、Shimizu Takeshi、Yoshida Yukihiro、Kitagawa Hiroshi、Yoshikawa Hirofumi、Kitagawa Yasutaka、Tanaka Daisuke
- Journal Title
  
  Crystal Growth & Design
  
  Volume: 22 Issue: 1 Pages: 26-31
- DOI
  10.1021/acs.cgd.1c00793
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05401, KAKENHI-PUBLICLY-20H04646, KAKENHI-PUBLICLY-20H04680, KAKENHI-PROJECT-20H02577, KAKENHI-PROJECT-19K22222
[Journal Article] Ferroelectric and Spin Crossover Behavior in a Cobalt(II) Compound Induced by Polar-Ligand-Substituent Motion2021
- Author(s)
  Akiyoshi Ryohei、Komatsumaru Yuki、Donoshita Masaki、Dekura Shun、Yoshida Yukihiro、Kitagawa Hiroshi、Kitagawa Yasutaka、Lindoy Leonard F.、Hayami Shinya
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: - Issue: 23 Pages: 12717-12722
- DOI
  10.1002/anie.202015322
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19J23309, KAKENHI-PROJECT-20J11519, KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-20K15240
[Journal Article] A new design strategy for redox-active molecular assemblies with crystalline porous structures for lithium-ion batteries2020
- Author(s)
  Nakashima Kensuke、Shimizu Takeshi、Kamakura Yoshinobu、Hinokimoto Akira、Kitagawa Yasutaka、Yoshikawa Hirofumi、Tanaka Daisuke
- Journal Title
  
  Chemical Science
  
  Volume: 11 Issue: 1 Pages: 37-43
- DOI
  10.1039/c9sc04175c
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-19K22222, KAKENHI-PUBLICLY-18H04491, KAKENHI-PUBLICLY-18H04528, KAKENHI-PROJECT-17H03048
[Journal Article] Highly Oxidized States of Phthalocyaninato Terbium(III) Multiple‐Decker Complexes Showing Structural Deformations, Biradical Properties and Decreases in Magnetic Anisotropy2020
- Author(s)
  Horii Yoji、Damjanovi? Marko、Ajayakumar M. R.、Katoh Keiichi、Kitagawa Yasutaka、Chibotaru Liviu、Ungur Liviu、Mas‐Torrent Marta、Wernsdorfer Wolfgang、Breedlove Brian K.、Enders Markus、Veciana Jaume、Yamashita Masahiro
- Journal Title
  
  Chemistry ? A European Journal
  
  Volume: 26 Issue: 39 Pages: 8621-8630
- DOI
  10.1002/chem.202001365
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-19H05631
[Journal Article] 多核遷移金属錯体へのスピン非制限計算法の適用2020
- Author(s)
  北河康隆
- Journal Title
  
  理論化学会誌「フロンティア」
  
  Volume: 2 Pages: 66-71
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05401
[Journal Article] Immobilization of CO 2 at Room Temperature Using the Specific Sub‐NM Space of 1D Uneven‐Structured C 60 Polymer Film2020
- Author(s)
  Nakaya Masato、Kitagawa Yasutaka、Watanabe Shinta、Teramoto Rena、Era Iori、Nakano Masayoshi、Onoe Jun
- Journal Title
  
  Advanced Sustainable Systems
  
  Volume: 5 Issue: 1 Pages: 2000156-2000156
- DOI
  10.1002/adsu.202000156
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-20H02463, KAKENHI-PROJECT-19K22049, KAKENHI-PROJECT-18H01826
[Journal Article] Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study2020
- Author(s)
  Tada Kohei、Kawakami Takashi、Kitagawa Yasutaka、Okumura Mitsutaka、Yamaguchi Kizashi、Tanaka Shingo
- Journal Title
  
  Chemistry Letters
  
  Volume: 49 Issue: 2 Pages: 137-140
- DOI
  10.1246/cl.190806
- NAID
  130007795179
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-20K05528
[Journal Article] Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity2020
- Author(s)
  Fujii Takuya、Kitagawa Yasutaka、Ikenaga Kazuki、Tada Hayato、Era Iori、Nakano Masayoshi
- Journal Title
  
  Magnetochemistry
  
  Volume: 6 Issue: 1 Pages: 10-10
- DOI
  10.3390/magnetochemistry6010010
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05401
[Journal Article] Facially Dispersed Polyhydride Cu9 and Cu16 Clusters Comprising Apex‐Truncated Supertetrahedral and Square‐Face‐Capped Cuboctahedral Copper Frameworks2020
- Author(s)
  Nakamae Kanako、Nakajima Takayuki、Ura Yasuyuki、Kitagawa Yasutaka、Tanase Tomoaki
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 59 Issue: 6 Pages: 2262-2267
- DOI
  10.1002/anie.201913533
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05401, KAKENHI-PUBLICLY-19H04582, KAKENHI-PROJECT-18H03914, KAKENHI-PROJECT-17K05812, KAKENHI-PROJECT-18K14243
[Journal Article] Resorcinol?formaldehyde resins as metal-free semiconductor photocatalysts for solar-to-hydrogen peroxide energy conversion2019
- Author(s)
  Shiraishi Yasuhiro、Takii Takahiro、Hagi Takumi、Mori Shinnosuke、Kofuji Yusuke、Kitagawa Yasutaka、Tanaka Shunsuke、Ichikawa Satoshi、Hirai Takayuki
- Journal Title
  
  Nature Materials
  
  Volume: 18 Issue: 9 Pages: 985-993
- DOI
  10.1038/s41563-019-0398-0
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05401
[Journal Article] Theoretical Study on the Difference in Electron Conductivity of a One-Dimensional Penta-Nickel(II) Complex between Anti-Ferromagnetic and Ferromagnetic States?Possibility of Molecular Switch with Open-Shell Molecules2019
- Author(s)
  Kitagawa Yasutaka、Tada Hayato、Era Iori、Fujii Takuya、Ikenaga Kazuki、Nakano Masayoshi
- Journal Title
  
  Molecules
  
  Volume: 24 Issue: 10 Pages: 1956-1956
- DOI
  10.3390/molecules24101956
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05401
[Journal Article] Correlation between Slow Magnetic Relaxations and Molecular Structures of Dy(III) Complexes with N5O4 Nona-Coordination2019
- Author(s)
  Kobayashi Kaede、Harada Yukina、Ikenaga Kazuki、Kitagawa Yasutaka、Nakano Masayoshi、Kajiwara Takashi
- Journal Title
  
  Magnetochemistry
  
  Volume: 5 Issue: 2 Pages: 27-27
- DOI
  10.3390/magnetochemistry5020027
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-17K05811
[Journal Article] Host-Guest Hydrogen Bonding Varies the Charge-State Behavior of Magnetic Sponges2019
- Author(s)
  Zhang Jun、Kosaka Wataru、Kitagawa Yasutaka、Miyasaka Hitoshi
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 印刷中 Issue: 22 Pages: 7351-7356
- DOI
  10.1002/anie.201902301
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K05055, KAKENHI-PROJECT-17J02497, KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-18H05208, KAKENHI-PROJECT-18K19050
[Journal Article] Theoretical Study on the Effects of Environment around the Active Site on Ionization Potential in [2Fe-2S] Ferredoxin2019
- Author(s)
  ERA Iori、KITAGAWA Yasutaka、TADA Hayato、FUJII Takuya、IKENAGA Kazuki、NAKANO Masayoshi
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 18 Issue: 5 Pages: 239-240
- DOI
  10.2477/jccj.2019-0044
- NAID
  130007815058
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05401
[Journal Article] Quantum Chemical Design Guidelines for Absorption and Emission Color Tuning of fac-Ir(ppy)3 Complexes2018
- Author(s)
  Natori Yoshiki、Kitagawa Yasutaka、Aoki Shogo、Teramoto Rena、Tada Hayato、Era Iori、Nakano Masayoshi
- Journal Title
  
  Molecules
  
  Volume: 23 Issue: 3 Pages: 577-577
- DOI
  10.3390/molecules23030577
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-15KT0143
[Journal Article] A simple zinc (ii) complex that features multi-functional luminochromism induced by reversible ligand dissociation2017
- Author(s)
  Takamasa Tsukamoto, Risa Aoki, Ryota Sakamoto, Ryojun Toyoda, Masaki Shimada, Yohei Hattori, Mizuki Asaoka, Yasutaka Kitagawa, Eiji Nishibori, Masayoshi Nakano, Hiroshi Nishihara
- Journal Title
  
  Chemical Communications
  
  Volume: 53 Issue: 35 Pages: 3657-3660
- DOI
  10.1002/chem.201700201
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093, KAKENHI-PROJECT-26620039, KAKENHI-PROJECT-26708005, KAKENHI-PROJECT-16K17918, KAKENHI-PUBLICLY-16H00900, KAKENHI-PROJECT-26220801
[Journal Article] Tuning nonlinear optical properties by diradical and charge transfer characters of Chichibabin’s hydrocar-bon derivatives2017
- Author(s)
  K. Fukuda, Y. Suzuki, H. Matsui, T. Nagami, Y. Kitagawa, B. Champagne, K. Kamada, Y. Yamamoto, M. Nakano
- Journal Title
  
  ChemPhysChem
  
  Volume: 18 Issue: 1 Pages: 142-148
- DOI
  10.1002/cphc.201601226
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00966, KAKENHI-PUBLICLY-15H00999, KAKENHI-PLANNED-24109002, KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-25248007, KAKENHI-PROJECT-15J04949, KAKENHI-PROJECT-26288017
[Journal Article] Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt (II) Complex2017
- Author(s)
  Zi‐Shuo Yao, Shu‐Qi Wu, Yasutaka Kitagawa, Sheng‐Qun Su, You‐Gui Huang, Guo‐Ling Li, Zhong‐Hai Ni, Hiroyuki Nojiri, Yoshihito Shiota, Kazunari Yoshizawa, Soonchul Kang, Shinji Kanegawa, Osamu Sato
- Journal Title
  
  Angewandte Chemie
  
  Volume: 129 Issue: 3 Pages: 735-739
- DOI
  10.1002/ange.201606165
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Journal Article] Origin of solvent-independent optical property of unsubstituted BODIPY revisited2017
- Author(s)
  M. Asaoka, Y. Kitagawa, R. Teramoto, K. Miyagi, Y. Natori, M. Nakano
- Journal Title
  
  Chem Lett.
  
  Volume: 46 Issue: 4 Pages: 536-538
- DOI
  10.1246/cl.170024
- NAID
  130005549065
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-24109002, KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-26410093
[Journal Article] Theoretical study on S1 and T1 states of homoleptic bis(dipyrrinato)zinc(II) model complex2017
- Author(s)
  M. Asaoka, Y. Kitagawa, R. Teramoto, K. Miyagi, Y. Natori, R. Sakamoto, H. Nishihara, M. Nakano
- Journal Title
  
  Polyhedron
  
  Volume: ー Pages: 113-116
- DOI
  10.1016/j.poly.2017.01.058
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-26410093, KAKENHI-PROJECT-26620039, KAKENHI-PROJECT-15KT0143
[Journal Article] A simple zinc(II) complex that features multi‐functional luminochromism induced by reversible ligand dissociation2017
- Author(s)
  Takamasa Tsukamoto, Risa Aoki, Ryota Sakamoto, Ryojun Toyoda, Masaki Shimada, Yohei Hattori, Mizuki Asaoka, Yasutaka Kitagawa, Eiji Nishibori, Masayoshi Nakano, Hiroshi Nishihara
- Journal Title
  
  Chem. Commun.
  
  Volume: 53 Issue: 26 Pages: 3657-3660
- DOI
  10.1039/c6cc10190a
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-24109002, KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-26220801, KAKENHI-PUBLICLY-15H00862, KAKENHI-PUBLICLY-16H00900, KAKENHI-PROJECT-26708005, KAKENHI-PROJECT-17J04958
[Journal Article] Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions2017
- Author(s)
  T. Saito, T. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, Y. Takano
- Journal Title
  
  Polyhedron
  
  Volume: 印刷中 Pages: 52-57
- DOI
  10.1016/j.poly.2017.02.029
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K05390, KAKENHI-PROJECT-15KT0143, KAKENHI-PROJECT-16K17856, KAKENHI-PROJECT-16K07325, KAKENHI-INTERNATIONAL-15K21719, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012
[Journal Article] Theoretical study of magnetic interaction in pyrazole-bridged dinuclear Cu(II) complex2017
- Author(s)
  K. Miyagi, Y. Kitagawa, M. Asaoka, R. Teramoto, Y. Natori, T. Saito, M. Nakano
- Journal Title
  
  Polyhedron
  
  Volume: 印刷中 Pages: 132-135
- DOI
  10.1016/j.poly.2017.03.017
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-24109002, KAKENHI-PROJECT-26410093, KAKENHI-PROJECT-15KT0143
[Journal Article] Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel (II) complex2017
- Author(s)
  Yasutaka Kitagawa, Mizuki Asaoka, Yoshiki Natori, Koji Miyagi, Rena Teramoto, Toru Matsui, Yasuteru Shigeta, Mitsutaka Okumura, Masayoshi Nakano
- Journal Title
  
  Polyhedron
  
  Volume: 印刷中 Pages: 125-131
- DOI
  10.1016/j.poly.2017.02.020
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410093, KAKENHI-PROJECT-26810012, KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-15KT0143
[Journal Article] Reparameterization of PM6 applied to organic diradical molecules2016
- Author(s)
  *T. Saito, Y. Kitagawa, Y. Takano
- Journal Title
  
  J. Phys. Chem. A,
  
  Volume: 120 Issue: 43 Pages: 8750-8760
- DOI
  10.1021/acs.jpca.6b08530
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-15KT0143, KAKENHI-PROJECT-16K07325, KAKENHI-PROJECT-16K17856, KAKENHI-INTERNATIONAL-15K21719
[Journal Article] Heteroleptic [Bis (oxazoline)](dipyrrinato) zinc (II) Complexes: Bright and Circularly Polarized Luminescence from an Originally Achiral Dipyrrinato Ligand2016
- Author(s)
  Julius F Kogel, Shinpei Kusaka, Ryota Sakamoto, Toshiki Iwashima, Mizuho Tsuchiya, Ryojun Toyoda, Ryota Matsuoka, Takamasa Tsukamoto, Junpei Yuasa, Yasutaka Kitagawa, Tsuyoshi Kawai, Hiroshi Nishihara
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 55 Issue: 4 Pages: 1377-1381
- DOI
  10.1002/anie.201509411
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410093, KAKENHI-PROJECT-26620039, KAKENHI-PROJECT-25248019, KAKENHI-PUBLICLY-15H00862, KAKENHI-PUBLICLY-26107510, KAKENHI-PROJECT-26220801, KAKENHI-PROJECT-26708005
[Journal Article] Dissymmetric Bis(dipyrrinato)zinc(II) Complexes: Rich Variety and Bright Red to Near-Infrared Luminescence with a Large Pseudo Stokes Shift2016
- Author(s)
  Ryota Sakamoto, Toshiki Iwashima, Julius F. Kögel, Shinpei Kusaka, Mizuho Tsuchiya, Yasutaka Kitagawa, Hiroshi Nishihara
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 138 Issue: 17 Pages: 5666-5677
- DOI
  10.1021/jacs.6b02128
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26620039, KAKENHI-PUBLICLY-15H00862, KAKENHI-PUBLICLY-26107510, KAKENHI-PROJECT-26220801, KAKENHI-PROJECT-26410093, KAKENHI-PROJECT-26708005
[Journal Article] A photofunctional bottom-up bis(dipyrrinato)zinc(II) complex nanosheet2015
- Author(s)
  Ryota Sakamoto, Ken Hoshiko, Qian Liu, Toshiki Yagi, Tatsuhiro Nagayama, Shinpei Kusaka, Mizuho Tsuchiya, Yasutaka Kitagawa, Wai-Yeung Wong, Hiroshi Nishihara
- Journal Title
  
  Nature Commun. 2015, 6,
  
  Volume: 6 Issue: 1 Pages: 6713-6713
- DOI
  10.1038/ncomms7713
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-23245029, KAKENHI-PUBLICLY-25107510, KAKENHI-PROJECT-25620037, KAKENHI-PROJECT-26410093, KAKENHI-PUBLICLY-26107510, KAKENHI-PUBLICLY-26110505, KAKENHI-PROJECT-26220801, KAKENHI-PROJECT-26708005
[Journal Article] Diradical Character and Nonlinear Optical Properties of Buckyferrocenes: Focusing the Use of Suitably Modified Fullerene Fragments2015
- Author(s)
  M. SHABBIR, S. Ito, M. Nakano, R. Kishi, K. Yoneda, Y. Kitagawa, M. Shkir, A. Irfan, A. R Chaudhry, S. AlFaify, A. Kalam, A. G. Al-Sehemi
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 17 Issue: 8 Pages: 5805-5816
- DOI
  10.1039/c4cp05175k
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-24109002, KAKENHI-PROJECT-24750017, KAKENHI-PROJECT-25248007, KAKENHI-PLANNED-26107004, KAKENHI-PUBLICLY-26107525, KAKENHI-PROJECT-26410093
[Journal Article] First principle calculations of effective exchange integrals: Comparison between SR (BS) and MR computational results2015
- Author(s)
  Kizashi Yamaguchi, Satomichi Nishihara, Toru Saito, Shusuke Yamanaka, Yasutaka Kitagawa, Takashi Kawakami, Satoru Yamada, Hiroshi Isobe, Mitsutaka Okumura
- Journal Title
  
  AIP Conference Proceedings
  
  Volume: 1642 Pages: 15-29
- DOI
  10.1063/1.4906626
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410093
[Journal Article] Self‐Alignment of Low‐Valent Octanuclear Palladium Atoms2015
- Author(s)
  Kanako Nakamae, Yukie Takemura, Bunsho Kure, Takayuki Nakajima, Yasutaka Kitagawa, Tomoaki Tanase
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 127 Issue: 3 Pages: 1030-1035
- DOI
  10.1002/ange.201409511
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410093
[Journal Article] Theoretical Study of Electronic Properties of Phenalenyl Radical and Zethrene Diradical Species: Possibility of Triplet Oxygen Adsorption onto Graphene Surface2015
- Author(s)
  Keiji Kinoshita, Takashi Kawakami, Shohei Yoshimura, Toru Saito, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 88 Issue: 1 Pages: 149-161
- DOI
  10.1246/bcsj.20140232
- NAID
  130004690772
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410093
[Journal Article] Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH2015
- Author(s)
  T. Matsui, Y. Kitagawa, M. Okumura, Y. Shigeta
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 119 Issue: 2 Pages: 369-376
- DOI
  10.1021/jp508308y
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-26810012, KAKENHI-PROJECT-26410093
[Journal Article] Proton Order－Disorder Phenomena in a Hydrogen-Bonded Rhodium－η5-Semiquinone Complex: A Possible Dielectric Response Mechanism2015
- Author(s)
  Minoru Mitsumi, Kazunari Ezaki, Yuuki Komatsu, Koshiro Toriumi, Tatsuya Miyatou, Motohiro Mizuno, Nobuaki Azuma, Yuji Miyazaki, Motohiro Nakano, Yasutaka Kitagawa, Takayasu Hanashima, Ryoji Kiyanagi, Takashi Ohhara, and Kazuhiro Nakasuji
- Journal Title
  
  Chemistry - A European Journal
  
  Volume: 21 Issue: 27 Pages: 9682-9696
- DOI
  10.1002/chem.201500796
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24550162, KAKENHI-PROJECT-26410093, KAKENHI-PROJECT-26286002
[Journal Article] Theoretical study on the second hyperpolarizabilities of one-dimensional heteronuclear transition-metal-metal bonded systems: Metal alignment effects2015
- Author(s)
  Shota Takamuku, Yasutaka Kitagawa, Takanori Nagami, Masayoshi Nakano
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 640 Pages: 165-171
- DOI
  10.1016/j.cplett.2015.10.011
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410093, KAKENHI-PUBLICLY-15H00999, KAKENHI-PLANNED-24109002, KAKENHI-PROJECT-25248007, KAKENHI-PLANNED-26107004
[Journal Article] DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex2015
- Author(s)
  Yasutaka Kitagawa, Mizuki Asaoka, Koji Miyagi, Toru Matsui, Masayuki Nihei, Hiroshi Oshio, Mitsutaka Okumura, Masayoshi Nakan
- Journal Title
  
  Inorganic Chemistry Frontiers
  
  Volume: 2 Issue: 8 Pages: 771-779
- DOI
  10.1039/c5qi00091b
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093, KAKENHI-PROJECT-26810012, KAKENHI-PROJECT-25248014, KAKENHI-PROJECT-26288021, KAKENHI-PLANNED-26107004
[Journal Article] Bistable Multifunctionality and Switchable Strong Ferromagnetic-to-Anti ferromagnetic Coupling in a One-Dimen sional Rhodium(I)-Semiquinonato Complex2014
- Author(s)
  Mitsumi M., Nishitani T., Yamasaki S., Shimada N., Komatsu Y., Toriumi K., Kitagawa Y., Okumura M., Miyazaki Y., Gorska N., Inaba A., Kanda A., Hanasaki N
- Journal Title
  
  J. Am. Chem. Soc
  
  Volume: 136 Issue: 19 Pages: 7026-7037
- DOI
  10.1021/ja5017014
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550015, KAKENHI-PROJECT-24340084, KAKENHI-PROJECT-24550162, KAKENHI-PROJECT-26410093
[Journal Article] Asymmetric dinuclear bis (dipyrrinato) Zinc (II) complexes : Broad absorption and unidirectional quantitative exciton transmission2014
- Author(s)
  Mizuho Tsuchiya, Ryota Sakamoto, Shinpei Kusaka, Yasutaka Kitagawa, Mitsutaka Okumura, Hiroshi Nishihara
- Journal Title
  
  Chemical Communications
  
  Volume: (In press) Issue: 44 Pages: 5881-5883
- DOI
  10.1039/c4cc01573h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J10492, KAKENHI-PROJECT-23245029, KAKENHI-PLANNED-25107002, KAKENHI-PUBLICLY-25107510, KAKENHI-PROJECT-26410093, KAKENHI-PROJECT-26220801
[Journal Article] DFT and DFT-D studies on molecular structure of double-decker phthalocyaninato-terbium (III) complex2014
- Author(s)
  Y Kitagawa, T Kawakami, S Yamanaka, M Okumura
- Journal Title
  
  Molecular Physics
  
  Volume: 112 Issue: 7 Pages: 995-1001
- DOI
  10.1080/00268976.2013.825341
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410093
[Journal Article] Strongly Luminous Tetranuclear Gold(I) Complexes Supported by Tetraphosphine Ligands, meso- or rac-Bis[(diphenylphosphinomethyl)phenylphosphino]methane2014
- Author(s)
  T. Tanase, R. Otaki, T. Nishida, H. Takenaka, Y. Takemura, B. Kure, T. Nakajima, Y. Kitagawa, T. Tsubomura
- Journal Title
  
  Chem. Euro. J.
  
  Volume: 20 Issue: 6 Pages: 1577-1596
- DOI
  10.1002/chem.201303729
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-24108721, KAKENHI-PUBLICLY-24108727, KAKENHI-PROJECT-25410069, KAKENHI-PROJECT-25620045, KAKENHI-PROJECT-26288025, KAKENHI-PROJECT-26410093
[Journal Article] Theoretical Investigation on the Optical Properties of Diphosphine-protected Au8 Cluster Complexes2014
- Author(s)
  Sachio Hayashi, Kohei Tada, Kohei Sakata, Hiroaki Koga, Shusuke Yamanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura
- Journal Title
  
  Chemistry Letters
  
  Volume: 43 Issue: 6 Pages: 880-882
- DOI
  10.1246/cl.140149
- NAID
  130004868199
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410093
[Journal Article] Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems2013
- Author(s)
  Y. Kitagawa, N. Yasuda, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem
  
  Volume: 113 Issue: 3 Pages: 290-295
- DOI
  10.1002/qua.24018
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PUBLICLY-24108721
[Journal Article] Photophysical Properties of Mono- and Di-nuclear Platinum (II) Complexes with the Tridentate Ligand 2-phenyl-6-(1H-pyrazol-3-y1)-pyridine : A DF T and TDDFT Study2013
- Author(s)
  Yusuke Kataoka, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura
- Journal Title
  
  Journal of Organometallic Chemistry
  
  Volume: 743 Pages: 163-169
- DOI
  10.1016/j.jorganchem.2013.06.042
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-13J05656, KAKENHI-PUBLICLY-24108721
[Journal Article] DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex2013
- Author(s)
  Y. Kitagawa, T. Matsui, N. Yasuda, H. Hatake, T. Kawakami, S. Yamanaka, M. Nihei, M. Okumura, H. Oshio and K. Yamaguchi
- Journal Title
  
  Polyhedron
  
  Volume: 66 Pages: 97-101
- DOI
  10.1016/j.poly.2013.02.040
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J06630, KAKENHI-PLANNED-21108006, KAKENHI-PUBLICLY-24108721, KAKENHI-PROJECT-24655042, KAKENHI-PROJECT-24655043
[Journal Article] Consistent Scheme for Computing Standard Hydrogen Electrode and Redox Potentials2013
- Author(s)
  Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta, and Shigeyoshi Sakaki
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 34 Issue: 1 Pages: 21-26
- DOI
  10.1002/jcc.23100
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J06630, KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-22685003, KAKENHI-PUBLICLY-25104716, KAKENHI-PUBLICLY-24108721
[Journal Article] meso -Alkynyl BODIPYs: Structure, Photoproperties, π-Extension, and Manipulation of Frontier Orbitals2013
- Author(s)
  Shinpei Kusaka, 他4名
- Journal Title
  
  Chemistry An Asian Journal
  
  Volume: 8 Issue: 4 Pages: 723-727
- DOI
  10.1002/asia.201201176
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J10492, KAKENHI-ORGANIZER-21108001, KAKENHI-PLANNED-21108002, KAKENHI-PROJECT-23245029, KAKENHI-PUBLICLY-24108721, KAKENHI-PROJECT-24750054
[Journal Article] DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen2013
- Author(s)
  K. Tada, K. Sakata, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 579 Pages: 94-99
- DOI
  10.1016/j.cplett.2013.06.023
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-24550024
[Journal Article] DFT calculations for Au adsorption onto a reduced TiO2 (110) surface with the coexistence of Cl2013
- Author(s)
  K. Tada, K. Sakata, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Mol. Phys.
  
  Volume: 112 Issue: 3-4 Pages: 365-378
- DOI
  10.1080/00268976.2013.822113
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-24550024
[Journal Article] π-Conjugated Trinuclear Group-9 Metalladithiolenes with a Triphenylene Backbone2013
- Author(s)
  R. Sakamoto, Tetsuya Kambe, S. Tsukada, K. Takada, K. Hoshiko, Y. Kitagawa, M. Okumura, H. Nishihara
- Journal Title
  
  Inorg. Chem.
  
  Volume: 52 Issue: 13 Pages: 7411-7416
- DOI
  10.1021/ic400110z
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J10449, KAKENHI-PROJECT-13J08382, KAKENHI-ORGANIZER-21108001, KAKENHI-PLANNED-21108002, KAKENHI-PROJECT-23245029, KAKENHI-PUBLICLY-24108721, KAKENHI-PROJECT-24750054, KAKENHI-PUBLICLY-25107510, KAKENHI-PROJECT-25620037
[Journal Article] X-ray Magnetic Circular Dichroism Investigation of the Electron Transfer Phenomena Responsible for Magnetic Switching in a Cyanide-Bridged [CoFe] Chain2013
- Author(s)
  M. L. Baker, Y. Kitagawa, T. Nakamura, K. Tazoe, Y. Narumi, Y. Kotani, F. Iijima, G. N. Newton, M. Okumura, H. Oshio, H. Noiiri
- Journal Title
  
  Inorg. Chem.
  
  Volume: 52 Issue: 24 Pages: 13956-13962
- DOI
  10.1021/ic402580n
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11F01326, KAKENHI-PROJECT-13J00204, KAKENHI-PLANNED-21108006, KAKENHI-PROJECT-23224009, KAKENHI-PROJECT-23340094, KAKENHI-PUBLICLY-24108704, KAKENHI-PUBLICLY-24108721, KAKENHI-PROJECT-24655042, KAKENHI-PROJECT-24750176, KAKENHI-PROJECT-25248014
[Journal Article] DFT calculations for aerobic oxidation of alcohols over neutral Au-6 cluster2013
- Author(s)
  K. Sakata, K. Tada, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Mol. Phys
  
  Volume: 112 Issue: 3-4 Pages: 385-392
- DOI
  10.1080/00268976.2013.828857
- Data Source
  KAKENHI-PROJECT-23350064
[Journal Article] Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Nin (n= 3,5,7) com plexes2013
- Author(s)
  Y. Kitagawa, T. Matsui, Y. Nakanishi, Y. Shigeta, T. Kawakami, M. Okumura and K. Yamaguchi
- Journal Title
  
  Dalton Transaction
  
  Volume: 42 Issue: 45 Pages: 16200-16208
- DOI
  10.1039/c3dt51466h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J06630, KAKENHI-PROJECT-22685003, KAKENHI-PUBLICLY-24108721, KAKENHI-PUBLICLY-25104716
[Journal Article] Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene2012
- Author(s)
  M. Okumura, Y. Nakanishi, K. Kinoshita, S. Yamada, Y. Kitagawa, T. Kawakami, S. Yamanaka, T. Amaya, T. Hirao
- Journal Title
  
  Int. J. Quant. Chem.
  
  Volume: 113 Issue: 4 Pages: 437-442
- DOI
  10.1002/qua.24057
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-24550024
[Journal Article] Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?2012
- Author(s)
  S. Yamanaka, K. kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  CHEMICAL PHYSICS LETTERS
  
  Volume: 519-20 Pages: 134-140
- DOI
  10.1016/j.cplett.2011.11.025
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] An Extremely Bright Heteroleptic Bis(dipyrrinato)zinc(II) Complex2012
- Author(s)
  Shinpei Kusaka, 他4名
- Journal Title
  
  Chemistry An Asian Journal
  
  Volume: 7 Issue: 5 Pages: 907-910
- DOI
  10.1002/asia.201200131
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J10492, KAKENHI-ORGANIZER-21108001, KAKENHI-PLANNED-21108002, KAKENHI-PROJECT-23245029, KAKENHI-PUBLICLY-24108721
[Journal Article] Vibrational frequency without spin contamination error- approximately spin projected force constant-2012
- Author(s)
  Y. Kitagwa, T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  AIP Conf. Proc.
  
  Volume: 1504 Pages: 879-882
- DOI
  10.1063/1.4771835
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PUBLICLY-24108721
[Journal Article] Fluorescent azadipyrrinato zinc(II) complex: hybridisation with a dipyrrinato ligand2012
- Author(s)
  Shinpei Kusaka, 他19名
- Journal Title
  
  Dalton Transactions
  
  Volume: 41 Issue: 46 Pages: 14035-14037
- DOI
  10.1039/c2dt32039h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J10492, KAKENHI-ORGANIZER-21108001, KAKENHI-PLANNED-21108002, KAKENHI-PROJECT-23245029, KAKENHI-PROJECT-24750054, KAKENHI-PUBLICLY-24108721
[Journal Article] Approximate spin projection for geometry optimization of biradical systems: Case studies of through-space and through-bond systems2012
- Author(s)
  N. Yasuda, Y. Kitagawa, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M.Okumura, K. Yamaguchi
- Journal Title
  
  Progress in Theoretical Chemistry and Physics
  
  Volume: 26 Pages: 345-359
- DOI
  10.1007/978-94-007-5297-9_18
- ISBN
  9789400752962, 9789400752979
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24550024, KAKENHI-PUBLICLY-24108721
[Journal Article] Theoretical Study of Absorption Spectrum of Dirhodium Tetracarboxylate Complex [Rh_2(CH_3COO)_4(H_2O)_2] in Aqueous Solution Revisited2011
- Author(s)
  片岡祐介
- Journal Title
  
  Supramolecuar Chemistry
  
  Volume: 23 Issue: 3-4 Pages: 329-336
- DOI
  10.1080/10610278.2010.534553
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J05994, KAKENHI-PUBLICLY-22108515
[Journal Article] Theoretical Studies on the Electronic Structure of the Synthetic Complex of Soluble Methanemonooxygenase Intermediate Q2011
- Author(s)
  T.Saito, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  Suplamol.Chem.
  
  Volume: 23 Issue: 1-2 Pages: 83-87
- DOI
  10.1080/10610278.2010.510560
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)_2Br]Br_22011
- Author(s)
  Y.Kitagawa, et al
- Journal Title
  
  POLYHEDRON
  
  Volume: 30 Issue: 18 Pages: 3116-3120
- DOI
  10.1016/j.poly.2011.03.006
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515
[Journal Article] Potential Energy Curve for Ring-Opening Reactions : Comparison Between Broken-Symmetry and Multireference Coupled Cluster Methods2011
- Author(s)
  Toru Saito
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 115 Issue: 22 Pages: 5625-5631
- DOI
  10.1021/jp201463h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Singlet-Triplet Energy Gap for Trimethylenemethane, Oxyallyl Diradical and Related Species : Single and Multi-reference Computational Results2011
- Author(s)
  Toru Saito
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 130 Issue: 4-6 Pages: 739-748
- DOI
  10.1007/s00214-011-0914-z
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Broken-symmetry Natural Orbital(BANO)-Mk-MRCC Study on the Exchange Coupling in the Bunuclear Copper(II) Compounds2011
- Author(s)
  T. Saito, N. Yasuda, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 505 Pages: 11-15
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Symmetry and Broken Symmetry in Molecular Orbital Description of Unstable Molecules IV. Comparison between Single- and Multi-reference Computational Results for Antiaromtic Molecules2011
- Author(s)
  Toru Saito
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 130 Issue: 4-6 Pages: 749-763
- DOI
  10.1007/s00214-011-0941-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Broken-symmetry Natural Orbital (BSNO)-Mk-MRCC Study on the Exchange Coupling in the Binuclear Copper (II) Compounds2011
- Author(s)
  T.Saito, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume: 505 Issue: 1-3 Pages: 11-15
- DOI
  10.1016/j.cplett.2011.02.018
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)(2)Br]Br(2)2011
- Author(s)
  Y.Kitagawa, M.Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 30 Pages: 3116-3120
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064
[Journal Article] Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory (Selected Paper)2011
- Author(s)
  Y.Nakanishi, Y.Kitagawa, et al
- Journal Title
  
  BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
  
  Volume: 84 Issue: 4 Pages: 366-375
- DOI
  10.1246/bcsj.20100207
- NAID
  130004152889
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515, KAKENHI-PROJECT-22685003, KAKENHI-PROJECT-23350064
[Journal Article] Theoretical Studies on the Structural and Magnetic Property of Arginase Active Site2011
- Author(s)
  Y.Kitagawa, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  Suplamol.Chem.
  
  Volume: 23 Issue: 1-2 Pages: 22-29
- DOI
  10.1080/10610278.2010.506552
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the Fe02 core in oxymyoglobin2010
- Author(s)
  T.Saito, Y.Kataoka, Y.Nishihara, T.Matsui, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  
  Volume: 954 Pages: 98-104
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Spin contamination error in optimized geometry of singlet crbene by broken-symmetry method.2010
- Author(s)
  Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  J.Chem.Phys.A 113
  
  Pages: 15041-15046
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] MRCC, APUCC and APUBD Calculations of Didehydropolyene Diradicals, The Nature of Through-Bond Effective Exchange Integrals for Diradicals2010
- Author(s)
  S, Nishihara, T. Saito, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Mol. Phys
  
  Volume: 19 Pages: 2559-2578
- DOI
  10.1155/2010/908132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] MkMRCC, APUCC and APUBD approaches to 1, n-didehydropolyene diradicals : the nature of through-bond exchange interactions2010
- Author(s)
  S.Nishihara, T.Saito, S.Yamanaka, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  MOLECULAR PHYSICS
  
  Volume: 108 Pages: 2559-2578
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical Study on the Electronic Configurations and Nature of Chemical Bonds of Dirhodium Tetraacetato Complexes[Rh_2(CH_3COO)_4(L)_2](L=H_2O, Free): Broken Symmetry Approach2010
- Author(s)
  Y.Kataoka, Y.Kitagawa, et al.
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 83 Pages: 1481-1488
- NAID
  10027653603
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515
[Journal Article] Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules.3.The Nature of Chemical Bonds of Spin Frustrated Systems2010
- Author(s)
  T.Kawakami, R.Takeda, S.Nishihara, T.Saito, M.Shoji, S.Yamada, S.Yamanaka, Y.Kitagawa, M.Okumura, K.Yamaguchi
- Journal Title
  
  JOURNAL OF PHYSICAL CHEMISTRY A
  
  Volume: 113 Pages: 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multi-reference Coupled-Cluster Calculations2010
- Author(s)
  T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. Phys. Chem
  
  Volume: A114 Issue: 30 Pages: 7969-7874
- DOI
  10.1021/jp102772v
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO-and DNO-MRCC methods2010
- Author(s)
  T.Saito, Y.Kitagawa, et al.
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 498 Pages: 253-258
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515
[Journal Article] Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity2010
- Author(s)
  Y. Nakanishi, T. Matsui, Y. Shigeta, Y. Kitagawa, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 110
  
  Pages: 2221-2230
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] MkMRCC, APUCC, APUBD calculations of didehydronated species : comparison among calculated through-bond effective exchange integrals for diradicals2010
- Author(s)
  T.Saito, S.Nakanishi, S.Yamanaka, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  MOLECULAR PHYSICS
  
  Volume: 108 Pages: 2533-2541
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical study on the electronic configurations and nature of chemical bonds of dirodium tetraacete complexes [Rh2(CH3COO)4(L)2(L=H2O, Free) : Broken symmetry approach2010
- Author(s)
  Y.Kitagawa, T.Saito, Y.Nakanishi, Y.Kataoka, K.Yamaguchi, et al
- Journal Title
  
  Bull.Chem.Soc.Jpn.
  
  Volume: 83 Pages: 1481-1488
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Which hybrid GGA DFT is suitable for Cu_2O_2 systems if the spin contamination error is removed? (Cover figure article)2010
- Author(s)
  T.Saito, Y.Kitagawa, et al.
- Journal Title
  
  Chemical Physics
  
  Volume: 368 Pages: 1-6
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515
[Journal Article] Development of Approximately Spin Projected Energy Derivatives for Biradical Systems2010
- Author(s)
  Y.Kitagawa, T.Saito, Y.Nakanishi, Y.Kataoka, K.Yamaguchi, et al
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume: 110 Pages: 3053-3060
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Symmetry and Broken-Symmetry in molecular Orbital descriptions of unstable molecules. 3. The nature of Chemical bonds of spin frustrated systems2010
- Author(s)
  T. Kawakami, R. Takeda, S. Nishihara, T. Saito, M. Shoji, S. Yamada, S. Yamanaka, Y. Kitagawa, M. Okumura, K. Yamaguchi
- Journal Title
  
  J.Phys.Chem.A 113
  
  Pages: 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Development of approximately spin projected energy derivatives for biradical systems2010
- Author(s)
  Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 110
  
  Pages: 3053-3060
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Multireference Character of 1, 3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile2010
- Author(s)
  T.Saito, Y.Kitagawa, et al.
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 114 Pages: 12116-12123
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515
[Journal Article] Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multireference Coupled-Cluster Calculations,2010
- Author(s)
  T.Saito, Y.Kitagawa, et al.
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 114 Pages: 7967-7974
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515
[Journal Article] Theory of Chemical Bonds in Metalloenzymes.XV.Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex2010
- Author(s)
  K.Yamaguchi, M.Shoji, amanaka, M.Okumura Y.Kitagawa, T.Saito, Y.Nakanishi, Y.Kataoka, et al
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume: 110 Pages: 3101-3128
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Which Hybrid GGA DFT is Suitable for Cu2O2 Systems if the Spin Contamination Error Is Removed2010
- Author(s)
  T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys
  
  Volume: 368 Issue: 1-2 Pages: 1-6
- DOI
  10.1016/j.chemphys.2009.12.014
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed?2010
- Author(s)
  T.Satio, Y.Kataoka, Y.Nakanishi, T.Matsui, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  CHEMICAL PHYSICS
  
  Volume: 368 Pages: 1-6
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals2010
- Author(s)
  T. Saito, S. Nakanishi, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Molecular Physics 108
  
  Pages: 2533-2541
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD Approaches to Diradical Systems2010
- Author(s)
  S.Nishihara, S.Yamanaka, T.Saito, Y.Kitagawa, T.Kawakami, M.Okumura, K.Kitagawa
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  
  Volume: 110 Pages: 3015-3026
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theory of Chemical Bonds in Metalloenzymes. XIV. Correspondence Between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Monooxygenase and Related Species2010
- Author(s)
  T.Saito, Y.Kitagawa, et al.
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 110 Pages: 2955-2981
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515
[Journal Article] Spin Contamination Error in Optimized Geometry of Singlet Carbene ((1)A(1)) by Broken-Symmetry Method2010
- Author(s)
  Y.Kitagawa, T.Saito, Y.Nakanishi, Y.Kataoka, T.Matsui, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  JOURNAL OF PHYSICAL CHEMISTRY A
  
  Volume: 113 Pages: 15041-15046
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Development of approximately spin projected energy derivatives for biradical systems2010
- Author(s)
  Y.Kitagawa, et al.
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 110 Pages: 3053-3060
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515
[Journal Article] Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III : The Influence of Proton Transfer to Conductivity2010
- Author(s)
  Y.Nakanishi, Y.Kitagawa, et al
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 110 Pages: 2221-2230
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515
[Journal Article] Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO_2 core in oxymyoglobin2010
- Author(s)
  T.Saito, Y.Kitagawa, et al.
- Journal Title
  
  Journal of Molecular Structure (Theochem)
  
  Volume: 954 Pages: 98-104
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515
[Journal Article] Multireference Character of 1, 3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile2010
- Author(s)
  T.Saito, S.Nishihara, Y.Kataoka, Y.Nakanishi, Y.Kitagawa, T.Kawakami, S.Yamanaka, M.okumura, K.Yamaguchi
- Journal Title
  
  JOURNAL OF PHYSICAL CHEMISTRY A
  
  Volume: 114 Pages: 12116-12123
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theory of Chemical Bonds in Metalloenzymes. XV. Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex2010
- Author(s)
  K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Nishihara, K. Koizumi, S. Yamada, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura
- Journal Title
  
  Int. J. Quant. Chem
  
  Volume: 110 Pages: 3101-3128
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] DFT Calculations for the Heterojunction Effect Between Metal Clusters and the Stabilizer Molecules2010
- Author(s)
  M.Okumura, Y.Kitagawa, T.Kawakami
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  
  Volume: 110 Pages: 2903-2911
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theory of Chemical Bonds in Metalloenzymes.XIV.Correspondence Between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Monooxygenase and Related Species2010
- Author(s)
  T.Saito, M.Shoji, H.Isobe, S.Yamanaka, Y.Kitagawa, S.Yamada, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  
  Volume: 110 Pages: 2955-2981
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III : The Influence of Proton Transfer to Conductivity2010
- Author(s)
  Y.Nakanishi, T.Matsui, Y.Shigeta, Y.Kitagawa, T.Saito, Y.Kataoka, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  
  Volume: 110 Pages: 2221-2230
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Development of Approximately Spin Projected Energy Derivatives for Biradical Systems2010
- Author(s)
  Y.Kitagawa, T.Kawakami, M.Okumura, 他4名
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  
  Volume: 110 Pages: 3053-3060
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the Fe02 core in oxymyoglobin2010
- Author(s)
  Y.Kitagawa, T.Saito, Y.Nakanishi, Y.Kataoka, K.Yamaguchi, et al
- Journal Title
  
  J.Mol.Struct.Theochem
  
  Volume: 954 Pages: 98-104
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical Studies on Electronic Structures and Magnetic Interactions of K_4[Pt_2(pop)_4X]・22H_2O(X=Cl, Br) Complexes2009
- Author(s)
  Y.Kitagawa, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages: 1668-1671
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on electronic structures and magnetic interactions of K_4[Pt_2(pop)_4X]・2H_2O(X=Cl, Br)complexes2009
- Author(s)
  Y.Kitagawa, K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages: 1668-1671
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases2009
- Author(s)
  Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, Y. Kitagawa
- Journal Title
  
  Polyhedron 28
  
  Pages: 1945-1949
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters2009
- Author(s)
  Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 108
  
  Pages: 2881-2887
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases2009
- Author(s)
  Y.Nakanishi, Y.Kitagawa, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages: 1714-1717
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on electronic structures and magnetic interactions of K-4[Pt-2(pop)(4)X] center dot 2H(2)O (X=Cl, Br) complexes2009
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Polyhedron 28
  
  Pages: 1668-1671
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038036
[Journal Article] BS DFT and BS HDFT studies of Cr-Cr sextuple bond from the viewpoint of electron correlation effects2009
- Author(s)
  Y.Kitagawa, et al.
- Journal Title
  
  International Journal of Quantum Chemistry 109
  
  Pages: 3315-3324
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Spin contamination error in optimized geometry of singlet carbene(^1A_1) by broken-symmetry method2009
- Author(s)
  Y.Kitagawa, K.Yamaguchi, et al.
- Journal Title
  
  J.Phys.Chem. A113
  
  Pages: 15041-15046
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Transition State Optimization Based on Approximate Spin-projected(AP) method2009
- Author(s)
  T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 483 Pages: 168-171
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical studies on magnetic interactions between Cu (II) ions in hydroxypyridone nucleobases2009
- Author(s)
  Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 28
  
  Pages: 1714-1717
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical Study of Magnetic Interaction between C60 Anion Radicals2009
- Author(s)
  Y. Kitagawa, Y. Nakanishi, T. Saito, K. Koizumi, M. Shoji, S. Yamada, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 28
  
  Pages: 1750-1753
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins2009
- Author(s)
  T.Saito, Y.Kitagawa, et al.
- Journal Title
  
  International Journal of Quantum Chemistry 109
  
  Pages: 3649-3658
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical Study of Magnetic Interaction between C_60 Anion Radicals2009
- Author(s)
  Y.Kitagawa, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages: 1750-1753
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical Studies on Electronic Structures and Magnetic Interactions of K_4[Pt_2(pop)_4X]・2H_2O (X=Cl, Br) Complexes2009
- Author(s)
  Y. Kitagawa, M. Ito, Y. Nakanishi, T. Saito, S. Yamada, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 28
  
  Pages: 1668-1671
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases2009
- Author(s)
  Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 28
  
  Pages: 1714-1717
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] BS DFT and BS HDFT studies of Cr-Cr sextuple bond from the view point of electron correlation effects2009
- Author(s)
  Y.Kitagawa, K.Yamaguchi, et al.
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages: 3315-3324
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical calculations of magnetic properties of the alpha-, beta-, gamma- and delta-phases of p-NPNN2009
- Author(s)
  M. Okumura, Y. Nishimura, Y. Kitagawa, T. Kawakami, K. Yamaguchi
- Journal Title
  
  Polyhedron 28
  
  Pages: 1768-1775
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Syntheses, Structures and Solid-State Properties of MMX Mixed-Valence Chains, [NiII/III 2(RCS2)4I]∞(R = Et, n-Pr and n- Bu): Evidence of a Spin-Peierls Transition2009
- Author(s)
  M. Mitsumi, Y. Yoshida, A. Kohyama, Y. Kitagawa, Y. Ozawa, M. Kobayashi, K. Toriumi, M. Tadokoro, N. Ikeda, M. Okumura, M. Kurmoo
- Journal Title
  
  Inorg. Chem. 48
  
  Pages: 6680-6691
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Estimation of effective exchange integral value of polyradical systems based on the band calculation2009
- Author(s)
  Y.Nakanishi, Y.Kitagawa, et al.
- Journal Title
  
  International Journal of Quantum Chemistry 109
  
  Pages: 3632-3640
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases2009
- Author(s)
  Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 28
  
  Pages: 1945-1949
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Symmetry and Broken Symmetry in Molecular Orbital Descriptions of Unstable Molecules 3.The Nature of Chemical Bonds of Spin Frustrated Systems2009
- Author(s)
  T. Kawakami, R. Takeda, S. Nishihara, S. Yamanaka, T. Saito, M. Shoji, S. Yamada, Y. Kitagawa, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. Phys. Chem
  
  Volume: A113 Issue: 52 Pages: 15281-15297
- DOI
  10.1021/jp905991r
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Approximately Spin Projected Hessian for Broken Symmetry Method and Stretching Frequencies of F2 and Singlet O22009
- Author(s)
  Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, M. Shoji, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 109
  
  Pages: 3641-3648
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical study of magnetic interaction between C_<60> anion radicals2009
- Author(s)
  Y.Kitagawa, K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages: 1750-1753
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Electroconductive Porous Coordination Polymer Cu[Cu(pdt)2] Composed of Donor and Acceptor Building Units2009
- Author(s)
  S. Takaishi, M. Hosoda, T. Kajiwara, H. Miyasaka, M. Yamashita, Y. Nakanishi, Y. Kitagawa, K. Yamaguchi, A. Kobayashi, H. Kitagawa
- Journal Title
  
  Inorg. Chem. 48
  
  Pages: 9048-9050
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Approximately Spin-Projected Hessian for Broken Symmetry Method and Stretching Frequencies of F-2 and Singlet O-22009
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages: 3641-4648
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038036
[Journal Article] SpinContamination Error in Optimized Geometry of Singlet Carbene (1A1) by Broken-Symmetry Method2009
- Author(s)
  Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. Phys. Chem. A. 113
  
  Pages: 15041-15046
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Transition state optimization based on approximate spin-projection (AP) method2009
- Author(s)
  T.Saito, Y.Kitagawa, et al.
- Journal Title
  
  Chemical Physics Letters 483
  
  Pages: 168-171
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] BS DFT and BS HDFT Studies of Cr-Cr Sextuple Bond from the Viewpoint of Electron Correlation Effects2009
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages: 3315-3324
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20037048
[Journal Article] Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules. 3. The Nature Bonds of Spin Frustrated Systems2009
- Author(s)
  T. Kawakami, Y. Kitagawa (8番), M. Okumura (9番), 他7名
- Journal Title
  
  J. Phys. Chem. A 113
  
  Pages: 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins2009
- Author(s)
  T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 109
  
  Pages: 3649-3658
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Approximately spin-projected Hessian for broken symmetry method and stretching frequencies of F_2 and singlet O_22009
- Author(s)
  Y.Kitagawa, K.Yamaguchi, et al.
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages: 3641-3648
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] BS DFT and BS HDFT Studies of Cr-Cr Sextuple Bond from the Viewpoint of Electron Correlation Effects2009
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages: 3315-3324
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038036
[Journal Article] Approximately Spin Projected Hessian for Broken Symmetry Method and Stretching Frequencies of F_2 and Singlet O_22009
- Author(s)
  Y.Kitagawa, et al.
- Journal Title
  
  International Journal of Quantum Chemistry 109
  
  Pages: 3641-3648
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases2009
- Author(s)
  Y.Nakanishi, Y.Kitagawa, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages: 1945-1949
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on electronic structures and magnetic interactions K-4[Pt-2(pop)(4)X] center 2H2O(X=Cl,Br) complexes2009
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Polyhedron 28
  
  Pages: 1668-1671
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical study of magnetic interaction between C60 anion radicals2009
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Polyhedron 28
  
  Pages: 1750-1753
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Quantum dynamic simulations for single molecular magnets using anisotropic spin models2009
- Author(s)
  T. Kawakami, H. Nitta, M. Takahata, M. Shoji, Y. Kitagawa, M. Nakano, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 28
  
  Pages: 2092-2096
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Estimation of effective exchange integral value of polyradical systems based on the band calculation2009
- Author(s)
  Y. Nakanishi, Y. Kitagawa, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 109
  
  Pages: 3632-3640
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA2009
- Author(s)
  T. Matsui, H. Miyachi, Y. Nakanishi, Y. Shigeta, T. Sato, Y. Kitagawa, M. Okumura, K. Hirao
- Journal Title
  
  J. Phys. Chem. B 113
  
  Pages: 12790-12795
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Transition state optimization based on approximate spin-projection (AP) method2009
- Author(s)
  T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 483
  
  Pages: 168-171
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] BS DFT and BS HDFT studies of Cr-Cr sextuple bond from the viewpoint of electron correlation effects2009
- Author(s)
  Y. Kitagawa, Y. Nakanishi, T. Saito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 109
  
  Pages: 3315-3324
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Spin Contamination Error in Optimized Geometry of Singlet Carbene (^1A_1) by Broken-Symmetrv Method2009
- Author(s)
  Y.Kitagawa, et al.
- Journal Title
  
  Journal of Physical Chemistry A 113
  
  Pages: 15041-15046
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method2008
- Author(s)
  T. Saito, Y. Kitagawa, M. Shoji, Y. Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 456
  
  Pages: 76-79
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters2008
- Author(s)
  Y. Kitagawa
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 108
  
  Pages: 2881-2887
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] BS DFT and BS HDFT studies of Cr-Cr sextuple bond from the view point of electron correlation effects2008
- Author(s)
  Y. Kitagawa, Y. Nakanishi, T. Saito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem., 108 (2008)2888-2895 108
  
  Pages: 2888-2895
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical investigation of the magnetic interactions of Ni9 complexes2008
- Author(s)
  M. Shoji, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. Phys. Chem. A. 112
  
  Pages: 4020-4028
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theory of chemical bonds in metalloenzymes XI: Full geometry optimization and vibration analysis of porphyrin iron-oxo species2008
- Author(s)
  M. Shoji, H. Isobe, T. Saito, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages: 2950-2965
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters2008
- Author(s)
  Y. Kitagawa
- Journal Title
  
  AIP conf. Proc. 108
  
  Pages: 28-31
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038036
[Journal Article] Theoretical investigation of the magnetic interactions of Ni_9 complexes2008
- Author(s)
  M. Shoji, Y Kitagawa, T . Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. phys. Chem A. 112
  
  Pages: 4020-4028
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters2008
- Author(s)
  Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Jnt. J. Quant. Chem. 108
  
  Pages: 2881-2887
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theory of chemical bonds in metalloenzymes XI. Full geometry optimization and vibration analysis of porphyrin iron-oxo species2008
- Author(s)
  M. Shoji, H. Isobe, T. Saito, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura. K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages: 2950-2965
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters2008
- Author(s)
  Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages: 2881-2887
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on the structure and effectiveexchange integral (J_<ab>) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method2008
- Author(s)
  T. Saito, Y. Kitagawa, M. Shoji, Y.Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 456
  
  Pages: 76-79
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theory of Chemical Bonds in Metalloenzymes. VII. Hybrid-Density Functional Theory Studies on the Electronic Structures of P452008
- Author(s)
  M. Shoii, H. Isobe, T. Saito, H. Yabushita, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, M. Hagiwara, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages: 631-650
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] N-bands Hubbard models IV. Copmparisons of electron- or hole-doped quatemary oxypictides LaOMPn superconductors with cuprates2008
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, M. Hagihara, D. Yamaki, M. Nishihara, Y. Kitagawa, T. Kawakami, M. Okumura
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages: 3016-3041
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method2008
- Author(s)
  T. Saito, Y. Kitagawa, M. Shoji, Y. Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 456
  
  Pages: 76-79
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Assignments of the Mossbauer spectra of an inorganic [8Fe-7S] complex based on the first-principle calculations2007
- Author(s)
  M. Shoji, T. Saito, R. Takeda, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 446
  
  Pages: 228-232
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] A GSO-HDFT study of noncollinear spin structures of [2Fe-2S] cluster2007
- Author(s)
  M. shoji, K. Koizumi, R. Takeda, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 26
  
  Pages: 2335-2341
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Approximately spin projected (AP) geometry optimization method and its application to di-chromium systems2007
- Author(s)
  Y. Kitagawa, T. Saito, M. Ito, M. Shoji, K. Koizumi, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 442
  
  Pages: 445-450
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theory of chemical bonds in metallo-enzymes VI : Manganese-oxo bonds in the photosynthesis II system2007
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura
- Journal Title
  
  Polyhedron 26
  
  Pages: 2216-2224
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Assignments of the Mossbauer spectra of an inorganic [8Fe-7S] complex based on the firstprinciple calculations2007
- Author(s)
  M. Shoji, T. Saito, R. Takeda, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 446
  
  Pages: 228-232
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Approximately spin projected (AP) geometry optimization method and its applicatiOn to di-chromium systems2007
- Author(s)
  Y. Kitagawa
- Journal Title
  
  Chemical Physics Letters 442
  
  Pages: 445-450
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO and active site of Urease2007
- Author(s)
  Y. Kitagawa, T. Saito, M. Ito, M. Shoji, K. Koizumi, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 107
  
  Pages: 3094-3102
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Geometry Optimization without Spin Contamination Error - Approximately Spin Projected Optimization Method -2007
- Author(s)
  Y. Kitagawa, T. Saito, Y. Nakanishi, M. Ito, M. Shoji, K. Koizumi, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  AIP conference proceedings 963
  
  Pages: 334-337
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes2007
- Author(s)
  Y. Kitagawa
- Journal Title
  
  Polyhedron 26
  
  Pages: 2154-2160
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes2007
- Author(s)
  Y.Kitagawa et al.
- Journal Title
  
  Polyhedron (印刷中)
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe-2S] clusters2007
- Author(s)
  M. Shoji, K. Koizumi, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 107
  
  Pages: 609-627
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes2007
- Author(s)
  Y. Kitagawa, M. Shoji, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 26
  
  Pages: 2154-2160
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] A GSO-HDFT study of noncollinear spin structures of [2Fe-2S] cluster2007
- Author(s)
  M. Shoji, K. Koizumi, R. Takeda, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 26
  
  Pages: 2335-2341
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Geometry optimization method based on approximate spin projection and its application to F_z, CH_z, CH_2OO and active site of Urease2007
- Author(s)
  Y. Kitagawa
- Journal Title
  
  International Journal of Quantam Chemistry 107
  
  Pages: 3094-3102
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on ferromagnetic behavior of [Cr(C_5(CH_3)_5)_2]^+[TCNE]^- and [Mn(C_5(C H_3)_5)_2]^+[TCNQ]^-2007
- Author(s)
  K. Koizumi, M. Shoji, Y. Kitagawa, R. Takeda, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 26
  
  Pages: 2135-2141
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies on relation among structures, electric structures and magnetIcinteractions in MMX complexes2007
- Author(s)
  Y. Kitagawa
- Journal Title
  
  Polyhedron 26
  
  Pages: 2154-2160
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical study of the change in the magnetism and conductivity of diethylspirobiphenalenyl2007
- Author(s)
  M. Takenaka, T. Taniguchi, T. Kawakami, Y. Kitagawa, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Lett. 36
  
  Pages: 1000-1001
- NAID
  10019744092
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe-2S] cluster2007
- Author(s)
  M. Shoji, K. Koizumi, T. Taniguchi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 107
  
  Pages: 116-133
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Theoretical studies of magnetic interaction of organic pi-radicals on gold surface2007
- Author(s)
  M. Okumura, Y. kitagawa, T. Kawakami, K. yamaguchi
- Journal Title
  
  Polyhedron 26
  
  Pages: 2179-2182
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Approximately spin-projected geometry optimization method and its application to di-chromium systems2007
- Author(s)
  Y., Kitagawa
- Journal Title
  
  Chem. Phys. Lett. 422
  
  Pages: 445-450
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029028
[Journal Article] Geometry Optimization without Spin Contamination Error・Approximately Spin Projected Optimization Method2007
- Author(s)
  Y. Kitagawa
- Journal Title
  
  AlP comerence proceedings 963
  
  Pages: 334-337
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO, and active site of urease2007
- Author(s)
  Y., Kitagawa
- Journal Title
  
  Int. J. Quant Chem 107
  
  Pages: 3094-3265
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029028
[Journal Article] Preparation, structure, and magnetic interaction of a Mn(hfac)2-bridged [2-(3-pyridyl)(nitronyl nitroxide)-Mn(hfac)2]2 chain complex2007
- Author(s)
  K. Okada, S. Beppu, K. Tanaka, M. Karatsu, K. Furuichi, M. Kozaki, S. Suzuki, D. Shiomi, K. Sato, T. Takui, Y. Kitagawa, K. Yamaguchi
- Journal Title
  
  Chem. Commun.
  
  Pages: 2485-2487
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750046
[Journal Article] Hybrid-density functional study of magnetism and ligand control in Ni_9 complexes2006
- Author(s)
  M. Shoji, K. Koizumi, T. Hamamoto, Y. Kitagawa, S. Yamanaka, M. Okumura and K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 421
  
  Pages: 483-487
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] A general algorithm for calculation of Heisenberg exchange integral J in multispin systems2006
- Author(s)
  M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 432
  
  Pages: 343-347
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Chemical bonding, less screening, and Hund's rule revisited2005
- Author(s)
  S.Yamanaka, K.Koizumi, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 105
  
  Pages: 687-700
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Quantum spin correction scheme for ab initio spin-unrestricted solutions : Multiple bonds case2005
- Author(s)
  S.Yamanaka, R.Takeda, M.Shoji, Y.Kitagawa, H.Honda, K.Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 105
  
  Pages: 605-614
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] The interaction of neutral and charged Au clusters with O_2,CO and H_22005
- Author(s)
  M.Okumura, Y.Kitagawa, Y.Haruta, K.Yamaguchi
- Journal Title
  
  Appl.Cat.A 291
  
  Pages: 37-44
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Possibilities of molecule-based spintoronics of DNA wires, sheets, and related materials2005
- Author(s)
  T.Kawakami, T.Taniguchi, T.Hamamoto, Y.Kitagawa, M.Okumura, K.Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem 105
  
  Pages: 655-671
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theoretical studies on magnetic interactions and charge-dope effects in one-dimensional Ni_5 and Ni_7 complexes2005
- Author(s)
  Y.Kitagawa, M.Shoji, K.Koizumi, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  Polyhedron 24
  
  Pages: 2778-2783
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theoretical studies on magnetic interaction in one-dimensional Cun Brm (S=1/2) chains2005
- Author(s)
  T.Kawakami, T.Taniguchi, Y.Kitagawa, T.Matsumoto, Y.Kamada, T.Sugimoto, M.Okumura.K.Yamaguchi
- Journal Title
  
  Synthetic Metals 154
  
  Pages: 317-320
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theoretical studies on magnetic interactions between Ni(II) ions in Urease2005
- Author(s)
  Y.Maruno, M.Shoji, K.Koizumi, Y.Nishiyama, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  Polyhedron 24
  
  Pages: 2751-2757
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theoretical study on the magnetic interactions of active site in hemerythrin2005
- Author(s)
  M.Shoji, T.Hamamoto, K.Koizumi, H.Isobe, Y.Kitagawa, Y.Takano, S.Yamanaka.M.Okumura.K.Yamaguchi
- Journal Title
  
  Polyhedron 40
  
  Pages: 2701-2707
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theory of chemical bonds in metalloenzymes II : Hybrid-DFT studies in iron-sulfur clusters2005
- Author(s)
  M.Shoji, K.Koizumi, Y.Kitagawa, S.Yamanaka, T.kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 105
  
  Pages: 628-644
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theoretical studies on ferrimagnetic behavior of TCNE and manganese porphyrin dimer2005
- Author(s)
  K.Koizumi, M.Shoji, Y.Kitagawa, T.Taniguchi, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  Polyhedron 24
  
  Pages: 2720-2725
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] 分子磁性の理論(その9)低遮蔽則とフント則再訪2005
- Author(s)
  山中秀介, 北河康隆, 奥村光隆, 山口兆
- Journal Title
  
  固体物理 40
  
  Pages: 315-325
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] 分子磁性の理論(その7)遺伝的アルゴリズムのモンテカルロ法への導入2005
- Author(s)
  小田彰史, 北河康隆, 重田育照, 長尾秀実, 奥村光隆, 山口兆
- Journal Title
  
  固体物理 40
  
  Pages: 163-175
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems2005
- Author(s)
  M.Okumura, Y.Kitagawa, T.Kawakami, T.Taniguchi, K.Yamaguchi
- Journal Title
  
  Synthetic Metals 154
  
  Pages: 313-316
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] 分子磁性の理論(その12)(MX)_n、(MMX)_n錯体における金属-金属間相互作用の理論2005
- Author(s)
  北河康隆, 山中秀介, 奥村光隆, 山口兆
- Journal Title
  
  固体物理 40
  
  Pages: 559-570
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Search for the ground states of Ising spin clusters by using the genetic algorithms2005
- Author(s)
  A.Oda, H.Nagao, Y.Kitagawa, Y.Shigeta, M.Shoji, H.Nitta, M.Okumura, K.Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 105
  
  Pages: 645-654
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] 分子磁性の理論(その10)原子・分子系で用いられているKS-DFT/Hybrid DFTの基礎2005
- Author(s)
  山中秀介, 北河康隆, 奥村光隆, 山口兆
- Journal Title
  
  固体物理 40
  
  Pages: 389-405
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theoretical studies on dissociation of metal-carbon bond in Cobalamin ; -formulation and calculation2005
- Author(s)
  Y.Nishiyama, M.Shoji, K.Koizumi, Y.Maruno, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  Polyhedron 24
  
  Pages: 2745-2750
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] 分子磁性の理論(その11)金属-金属結合の理論と強相関電子系への展開2005
- Author(s)
  北河康隆, 山中秀介, 奥村光隆, 山口兆
- Journal Title
  
  固体物理 40
  
  Pages: 471-483
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theoretical studies on effective exchange integrals by using spin correlation function analysis and magnetic effective density functional (MEDF) method2004
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Int.J.Quant.Chem. 100
  
  Pages: 927-936
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical studies on effective exchange integrals using spin correlation function analysis and magnetic effective density functional (MEDF) method2004
- Author(s)
  Y.Kitagawa, K.Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 100
  
  Pages: 927-936
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theory of chemical bonds in metalloenzymes I : Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores2004
- Author(s)
  M.Shoji, Y.Kitagawa et al.
- Journal Title
  
  International Journal of Quantum Chemistry 100
  
  Pages: 887-906
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theoretical studies on effective exchange integrals by using spin correlation function analysis and magnetic effective density functional (MEDF) method2004
- Author(s)
  Y.Kitagawa et al.
- Journal Title
  
  International Journal of Quantum Chemistry 100
  
  Pages: 927-936
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theoretical studies on effective exchange integrals by using spin correlation function analysis and magnetic effective density functional(MEDF) method2004
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Int.J.Quant.Chem. 100
  
  Pages: 927-936
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical Studies on Electronic States of Rh-C60 Possibility of a Room-temperature Organic Ferromagnet2004
- Author(s)
  S.Nakano, Y.Kitagawa et al.
- Journal Title
  
  Molecules 9
  
  Pages: 792-807
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] The electronic structure and magnetic property of metal-oxo, porphyrin manganese-oxo, and -oxo-bridged manganese porphyrin dimer2004
- Author(s)
  K.Koizumi, Y.Kitagawa et al.
- Journal Title
  
  International Journal of Quantum Chemistry 100
  
  Pages: 943-956
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (Hn) and copper bromide (CunBrm)2004
- Author(s)
  T.Kawakami, Y.Kitagawa et al.
- Journal Title
  
  International Journal of Quantum Chemistry 100
  
  Pages: 907-917
- Data Source
  KAKENHI-PROJECT-16750049
[Journal Article] Magnetic effective density functional studies on electronic states of Pt2Cr2(pyphos)4(CH3)42003
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Polyhedron 22
  
  Pages: 2019-2025
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Instability of a system and its estimation in terms of the hybrid density functional theory method. A magnetic effective density functional(MEDF) approach2002
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Mol.Phys. 100
  
  Pages: 1829-1839
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical studies on magnetic interactions of aligned tetrametal systems by using magnetic effective density functional(MEDF) method2002
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Mol.Cryst.Liq.Cryst. 379
  
  Pages: 525-530
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Instability of a system and its estimation in terms of the hybrid density functional theory method. A magnetic effective density functional (MEDF) approach2002
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Mol.Phys. 100
  
  Pages: 1829-1839
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical studies on magnetic interactions of aligned tetrametal systems by using magnetic effective density functional (MEDF) method2002
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Mol.Cryst.Liq.Cryst. 379
  
  Pages: 525-530
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical Studies on Magnetic Interactions of Aligned Tetrametal System by Using Hybrid Density Functional Method2002
- Author(s)
  Y.Kitagawa
- Journal Title
  
  Mol.Cryst.Liq.Cryst. 376
  
  Pages: 347-352
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical Investigation for the Optical Properties of Diphosphine Protected Au8 Cluster Complexes
- Author(s)
  S. Hayashi, M. Okumura, Y. Kitagawa, T. Kawakami, S. Yamanaka
- Journal Title
  
  Chem. Lett
  
  Volume: (in press)
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] ニトロゲナーゼの反応活性中心の電子状態に関する理論研究2024
- Author(s)
  本城一樹、岸亮平、北河康隆
- Organizer
  第21回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] フェナレニル型配位子を有するゲルミレンにおける反応に関する理論研究2024
- Author(s)
  島岡諒、中筋千尋、岸亮平、兒玉拓也、鳶巣守、北河康隆
- Organizer
  第22回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] フェナレニル型配位子を有するガリレンの励起状態計算2024
- Author(s)
  川崎愛矢、中筋千尋、岸亮平、向井虹渡、兒玉拓也、鳶巣守、北河康隆
- Organizer
  第24回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ジスプロシウム(III)メタロセン錯体の磁気異方性に対して密度汎関数理論法の Hartree_Fock 交換エネルギーが与える影響に関する理論研究2024
- Author(s)
  井上廉、高海斗、益田晃希、岸亮平、北河康隆
- Organizer
  第19回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ビス－ペリアズレンの連結二量体における電子状態に関する理論研究2024
- Author(s)
  島田魁智、岸亮平、北河康隆
- Organizer
  第28回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Redox Potential of Iron-Sulfur Cluster in Ferredoxin: A Possibility of Design for Redox Potential by Hydrogen Bonds2024
- Author(s)
  Yasutaka Kitagawa
- Organizer
  13th Japan-China Joint Symposium on Metal Cluster Compounds (13JCJSMCC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01951
[Presentation] メタロセン錯体の構造と磁気異方性に関する理論研究2024
- Author(s)
  益田晃希、井上廉、高海斗、岸亮平、北河康隆
- Organizer
  第26回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 局所的に分子間相互作用が変化した一次元分子集合系モデルにおける一重項分裂過程に関する理論研究2024
- Author(s)
  宮本孟、岡田健治、岸亮平、北河康隆
- Organizer
  第27回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 配位子にニトロキシドラジカルを有するランタノイド錯体の磁気特性に関する理論研究2024
- Author(s)
  高海斗、井上廉、益田晃希、岸亮平、北河康隆
- Organizer
  第29回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ニトロゲナーゼの P クラスターの周囲の水素結合が活性中心の電子状態に与える影響に関する理論研究2024
- Author(s)
  本城一樹，甘水君佳，林優太，佐々木啓介，津田雅大，西田光博，益田晃希，岸亮平，北河康隆
- Organizer
  第29回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Redox Potential of Iron-Sulfur Cluster in Ferredoxin: A Possibility of Design for Redox Potential by Hydrogen Bonds2024
- Author(s)
  Yasutaka Kitagawa
- Organizer
  13th Japan-China Joint Symposium on Metal Cluster Compounds (13JCJSMCC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 理論模型に基づく空間を介した共役系の電子状態の解析2024
- Author(s)
  吉田　航, 岸　亮平, 北河　康隆
- Organizer
  研究会「凝縮系の理論化学」
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 実在反芳香族分子からなる近接π積層した二量体の安定化機構に関する理論研究2024
- Author(s)
  杉森亮太、岸亮平、北河康隆
- Organizer
  第25回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] アヌレン分子並列回路モデルの電子状態と電気伝導性に関する理論研究2024
- Author(s)
  甘水君佳、西田光博、岸亮平、北河康隆
- Organizer
  第20回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ヘテロ原子置換がアントラセンの単分子電気伝導性に与える影響に関する理論研究2024
- Author(s)
  西田光博、甘水君佳、岸亮平、北河康隆
- Organizer
  第23回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 密度汎関数理論法を用いたダブルデッカー型テルビウム(III)フタロシアニン錯体の構造と磁気異方性に関する理論研究2023
- Author(s)
  益田晃希, 津田雅大, 甘水君佳, 林優太, 佐々木啓介, 西田光博, 本城一樹, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ビス-ペリアズレン連結二量体モデルの軌道相互作用・開殻性についての理論研究2023
- Author(s)
  島田魁智, 坂井亮太, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 近接したπ積層反芳香族分子集合系における開殻性と分子間相互作用エネルギーの関係についての理論研究2023
- Author(s)
  杉森亮太, 池内雅登, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical study on frontier orbital energy control of IrIIIMII (M = Mn, Fe, Co, Ni, Cu, Zn) complexes using machine learning2023
- Author(s)
  Yuta Hayashi, Naoka Amamizu, Keisuke Sasaki, Masahiro Tsuda, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  The 1st bilateral symposium of scientific exchange between OU and NTUT
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] π電子系を架橋配位子に導入したルテニウム二核錯体の電子状態に関する理論研究：π電子系の軌道対称性と軌道エネルギーによる考察2023
- Author(s)
  佐々木啓介, 甘水君佳, 片岡祐介, 陳秀慧, 許益瑞, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ヒドリドが反応に関わる Ir-M（M = Mn, Fe, Co, Ni, Cu, Zn）ヘテロ金属二核錯体触媒のフロンティア軌道エネルギー制御に関する理論研究2023
- Author(s)
  林優太，甘水君佳，佐々木啓介，津田雅大，岸亮平，北河康隆
- Organizer
  第26回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 一次元ジラジカル分子集合体の開殻性に関する理論研究2023
- Author(s)
  吉田航，宮本孟，岸亮平，北河康隆
- Organizer
  第24回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 近接積層反芳香族分子集合系のエネルギー安定化機構と開殻性の関係に関する理論研究2023
- Author(s)
  杉森亮太, 池内雅登, 岸亮平, 北河康隆
- Organizer
  令和4年度第2回高密度共役領域会議
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] フェナレニル型配位子を有するゲルミレン錯体の開殻電子構造に関する理論研究2023
- Author(s)
  中筋千尋，岸亮平，北河康隆，内田健太，兒玉拓也，鳶巣守
- Organizer
  第29回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] フェナレニル型配位子を有するゲルミレン錯体の二量体構造に関する理論研究2023
- Author(s)
  中筋千尋，岸亮平，北河康隆，内田健太，兒玉拓也，鳶巣守
- Organizer
  第39回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 一次元分子集合系における一重項分裂ダイナミクスに関する理論研究：相関三重項対の空間分布の集合系構造依存性2023
- Author(s)
  宮本孟, 岡田健治, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ビス-ペリアズレンの連結二量体モデルの電子構造についての理論研究2023
- Author(s)
  島田魁智, 坂井亮太, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical study on design guideline for single-molecule electronics based on d-π conjugated compounds2023
- Author(s)
  Naoka Amamizu, Mitsuhiro Nishida, Keisuke Sasaki, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  The 1st bilateral symposium of scientific exchange between OU and NTUT
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] π電子系を導入したパドルホイール型ルテニウム二核錯体の電子状態に関する理論研究2023
- Author(s)
  佐々木啓介，甘水君佳，片岡祐介，陳秀慧，許益瑞，岸亮平，北河康隆
- Organizer
  第21回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 多核金属錯体の機能発現機構解明に向けた量子化学的アプローチ2023
- Author(s)
  北河康隆
- Organizer
  スーパーコンピュータワークショップ2022「複雑電子状態の理論・計算科学」
- Invited
- Data Source
  KAKENHI-PROJECT-21H01951
[Presentation] ヒドリドが反応に関わる Ir-M (M = Mn, Fe, Co, Ni, Cu, Zn)ヘテロ金属二核錯体触媒の分子軌道エネルギー制御に関する理論研究2023
- Author(s)
  林優太, 甘水君佳, 佐々木啓介, 津田雅大, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] アヌレンを用いた分子並列回路モデルの電子状態と電気伝導特性の関係に関する理論研究2023
- Author(s)
  甘水君佳, 佐々木啓介, 西田光博, 津田雅大, 林優太, 本城一樹, 益田晃希, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] グラフェン上における遷移金属錯体の磁気挙動に関する理論研究2023
- Author(s)
  津田雅大, 金井康, 小野新平,岸亮平,千葉大地, 北河康隆
- Organizer
  錯体化学会第74回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 反芳香族分子の近接π積層多量体における分子内構造についての理論研究2023
- Author(s)
  池内雅登, 杉森亮太, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 多核金属錯体の機能発現機構解明に向けた量子化学的アプローチ2023
- Author(s)
  北河康隆
- Organizer
  スーパーコンピュータワークショップ2022「複雑電子状態の理論・計算科学」
- Invited
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 単分子磁石の設計に向けたDy錯体の置換基効果における理論研究2023
- Author(s)
  益田晃希，津田雅大，岸亮平，北河康隆
- Organizer
  第28回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical study on magnetization reversal barriers in Dy complexes2023
- Author(s)
  Koki Masuda, Masahiro Tsuda, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  The 1st bilateral symposium of scientific exchange between OU and NTUT
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] バソクプロインコバルト(II)錯体における電子状態と磁気異方性の相関に関する理論研究2023
- Author(s)
  津田雅大, 北河康隆, 岸亮平, 益田晃希, 甘水君佳, 佐々木啓介, 林優太, 西田光博, 本城一樹
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ジフェノキノン骨格を含有する縮合環化合物の一重項分裂過程に関与する低励起状態の理論研究2023
- Author(s)
  岡田健治, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 八員環を含有する開殻縮環共役分子の構造と電子状態に関する理論研究2023
- Author(s)
  土田聖也, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 密度汎関数理論法を用いたダブルデッカー型テルビウム（III）フタロシアニン錯体の構造と磁気異方性に関する理論研究2023
- Author(s)
  益田晃希, 津田雅大, 林優太, 佐々木啓介, 西田光博, 本城一樹, 甘水君佳, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ニトロゲナーゼのMクラスターへのプロトン導入に関する理論研究2023
- Author(s)
  本城一樹, 岸亮平, 北河康隆
- Organizer
  錯体化学会第79回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 原子価結合理論に基づく有限π共役分子集積体における電荷分布の積層構造依存性に関する理論研究2023
- Author(s)
  吉田航, 重田育照, 松井啓史, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 架橋配位子に導入したπ電子系の軌道対称性と軌道エネルギーによるルテニウム二核錯体の電子状態制御に関する理論研究2023
- Author(s)
  佐々木啓介, 甘水君佳, 片岡祐介, 陳秀慧, 許益瑞, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 架橋配位子に導入したπ共役系の軌道対称性と軌道エネルギーに着目したパドルホイール型ルテニウム二核錯体の酸化還元特性制御に関する理論研究2023
- Author(s)
  佐々木啓介，甘水君佳，片岡祐介，陳秀慧，許益瑞，岸亮平，北河康隆
- Organizer
  第30回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 開殻フェナレニルπ積層多量体の二光子吸収特性の積層距離依存性についての理論研究2023
- Author(s)
  横山麻紗子，岸亮平，北河康隆
- Organizer
  第33回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] π 共役分子の有限集積体の電子酸化状態における電荷密度分布に関する理論研究2023
- Author(s)
  吉田航，重田育照，松井啓史，宮本孟，岸亮平，北河康隆
- Organizer
  第25回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ヘリセン骨格を有する分子の一重項分裂過程に関する電子励起状態についての理論研究2023
- Author(s)
  中山直哉，岡田健治，岸亮平，北河康隆
- Organizer
  第38回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ジラジカル分子に対する表面吸着効果の検討2023
- Author(s)
  多田幸平, 藤丸航志, 尾崎弘幸, 北河康隆, 川上貴資, 奥村光隆, 田中真悟
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] バソクプロインコバルト(II)単イオン磁石における電子状態と磁気異方性の相関に関する理論研究2023
- Author(s)
  津田雅大, 益田晃希, 甘水君佳, 佐々木啓介, 林優太, 西田光博, 本城一樹, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ニトロゲナーゼの P クラスター周囲の水素結合がフロンティア軌道に与える影響に関する理論研究2023
- Author(s)
  本城一樹, 甘水君佳, 林優太, 佐々木啓介, 津田雅大, 西田光博, 益田晃希, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 一次元開殻分子集合系の開殻性と三次非線形光学物性の解析についての理論研究2023
- Author(s)
  岸亮平，正田迅己，吉田航，北河康隆
- Organizer
  第35回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 局所的に分子間相互作用が変化した一次元分子集合系モデルにおけるシングレットフィッションダイナミクスに関する理論研究2023
- Author(s)
  宮本孟，岡田健治，岸亮平，北河康隆
- Organizer
  第18回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ペンタセン分子集合系における一重項分裂ダイナミクスに関する理論研究2023
- Author(s)
  當波孝凱, 岸亮平, 北河康隆
- Organizer
  凝縮系の理論化学研究会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] コバルト(II)単イオン磁石における電子状態と磁気異方性の相関に関する理論研究2023
- Author(s)
  津田雅大，益田晃希，甘水君佳，佐々木啓介，林優太，西田光博，本城一樹，中山直哉，北河康隆
- Organizer
  第27回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] コバルト（II）単イオン磁石の電子状態と磁性に関する理論研究2023
- Author(s)
  津田雅大, 益田晃希, 甘水君佳, 佐々木啓介, 林優太, 西田光博, 本城一樹, 岸亮平, 北河康隆
- Organizer
  第28回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] In silico frontier orbital energy design of photosensitizer by multivariate analysis and density functional theory calculation2023
- Author(s)
  Yasutaka Kitagawa, Kazuaki Tokuyama, Hiromasa Sato, Mitsuhiro Nishida, Naoka Amamizu, Yuta Hayashi, Keisuke Sasaki, Masahiro Tsuda, Ryohei Kishi
- Organizer
  The 31st International Conference on Photochemistry (ICP2023)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] らせん状骨格を有する開殻一重項分子の一重項分裂過程に関する電子励起状態についての理論研究2023
- Author(s)
  中山直哉, 岡田健治, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical study on redox control of paddlewheel-type diruthenium complexes with π-electron groups2023
- Author(s)
  Keisuke Sasaki, Naoka Amamizu, Yusuke Kataoka, Hsiu-Hui Chen, I-Jui Hsu, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  The 1st bilateral symposium of scientific exchange between OU and NTUT
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 金属有機ナノ空間材料を用いた白金族元素の回収ルシアンブルーナノ空間内におけるRh(III)イオン拡散の電場印加効果に関する理論研究2023
- Author(s)
  北河康隆、本城一樹、中谷真人、尾上順
- Organizer
  日本原子力学会2023年秋の大会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 有限直鎖分子集合系における局所的な相互作用の変化が一重項分裂ダイナミクスにもたらす影響についての理論研究2023
- Author(s)
  宮本孟，岡田健治，岸亮平，北河康隆
- Organizer
  第37回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 金属有機ナノ空間材料を用いた白金族元素の回収ルシアンブルーナノ空間内におけるRh(III)イオン拡散の電場印加効果に関する理論研究2023
- Author(s)
  北河康隆、本城一樹、中谷真人、尾上順
- Organizer
  日本原子力学会2023年秋の大会
- Data Source
  KAKENHI-PROJECT-21H01951
[Presentation] ピラゾールで架橋されたIr-M (M = Mn, Fe, Co, Ni, Cu, Zn)ヘテロ二核錯体のフロンティア軌道エネルギー制御に関する理論研究2023
- Author(s)
  林優太, 甘水君佳, 佐々木啓介, 津田雅大, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] A possibility of single-molecule transistor by spin coupling states2023
- Author(s)
  Yasutaka Kitagawa, Naoka Amamizu, Mitsuhiro Nishida, Keisuke Sasaki, Ryohei Kishi
- Organizer
  1st International Conference on Spin Transition (ICST2023)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01951
[Presentation] ピラゾールで架橋されたIrIII-MII (MII = Mn, Fe, Co, Ni, Cu, Zn)ヘテロ二核錯体の配位子修飾の効果に関する理論研究2023
- Author(s)
  林優太，甘水君佳，佐々木啓介，津田雅大，岸亮平，北河康隆
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] d-π複合電子系単分子素子の設計指針構築に向けたテトラベンゾアザ[14]アヌレン金属錯体の電気伝導特性に関する理論研究2023
- Author(s)
  甘水君佳, 西田光博, 佐々木啓介,岸亮平, 北河康隆
- Organizer
  錯体化学会第77回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] [18]アヌレンへの置換基導入による電子状態変化が電気伝導性に与える影響に関する理論研究2023
- Author(s)
  甘水君佳，西田光博，佐々木啓介，津田雅大，林優太，本城一樹，益田晃希，岸亮平，北河康隆
- Organizer
  第25回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Magneticaly Diluted Systems of Polymeric Bilayer Complexes with Heavy Lanthanide and Squarate Ions2023
- Author(s)
  Rina TAKANO, Yasutaka KITAGAWA, Maiko KOFU, Seiko OHIRA-KAWAMURA, Takayuki ISHIDA
- Organizer
  錯体化学会第73回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 近接積層した反芳香族分子集合系の分子間相互作用エネルギーと開殻性の関係に関する理論研究2023
- Author(s)
  杉森亮太, 池内雅登, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 化学量論に基づく2種のNi-BHTの構造選択的合成と同定2023
- Author(s)
  伊藤実祐, 甘水君佳, 福居直哉, 高田健司, 前田啓明, 長島佐代子, 北河康隆, 西原寛
- Organizer
  錯体化学会第73回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Tb 錯体の置換基が電子状態と磁気異方性に与える影響に関する理論研究2023
- Author(s)
  益田晃希, 津田雅大, 甘水君佳, 林優太, 佐々木啓介, 西田光博, 本城一樹, 岸亮平, 北河康隆
- Organizer
  第27回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ペンタレンπ拡張系における構造と電子状態の制御についての理論研究2023
- Author(s)
  土田聖也，杉森亮太，岸亮平，北河康隆
- Organizer
  第30回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] In silico frontier orbital energy design of photosensitizer by multivariate analysis and density functional theory calculation2023
- Author(s)
  Yasutaka Kitagawa, Kazuaki Tokuyama, Hiromasa Sato, Mitsuhiro Nishida, Naoka Amamizu, Yuta Hayashi, Keisuke Sasaki, Masahiro Tsuda, Ryohei Kishi
- Organizer
  The 31st International Conference on Photochemistry (ICP2023)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01951
[Presentation] 有限π共役分子集積体における電荷分布の積層構造依存性に関する理論研究2023
- Author(s)
  吉田航, 重田育照, 松井啓史, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Valence configuration interaction analysis for excitation properties of open-shell singlet molecules and molecular aggregates2023
- Author(s)
  Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  The 31st International Conference on Photochemistry (ICP2023)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 白金族元素に対するプルシアンブルー収着性能の電気化学的向上に関する研究：(2) 理論的解析2023
- Author(s)
  北河康隆, 上村泰五, 渡邉紘貴, 中谷真人, 尾上順
- Organizer
  日本原子力学会2023年春の年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ポリアセンにおけるヘテロ原子置換が単分子電気伝導性に与える影響に関する理論研究2023
- Author(s)
  西田光博, 甘水君佳, 佐々木啓介, 津田雅大, 林優太, 本城一樹, 益田晃希, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ポリアセンにおけるヘテロ原子置換が電極-分子間相互作用に与える影響に関する理論研究2023
- Author(s)
  西田光博，甘水君佳，岸亮平，北河康隆
- Organizer
  第20回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ポリアセンの電流-電圧特性におけるヘテロ原子置換効果に関する理論研究2023
- Author(s)
  西田光博, 甘水君佳, 佐々木啓介, 津田雅広, 林優太, 本城一樹, 益田晃希, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 一次元不均一分子集合系における一重項分裂ダイナミクスの構造-特性相関に関する理論研究2023
- Author(s)
  宮本孟, 岡田健治, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] A possibility of single-molecule transistor by spin coupling states2023
- Author(s)
  Yasutaka Kitagawa, Naoka Amamizu, Mitsuhiro Nishida, Keisuke Sasaki, Ryohei Kishi
- Organizer
  1st International Conference on Spin Transition (ICST2023)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ジフェノキノン骨格を含有する縮合環化合物のシングレットフィッション過程に関与する低励起状態に関する理論研究2023
- Author(s)
  岡田健治, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ビス-ペリアズレンの連結系における構造・電子状態に関する理論研究2023
- Author(s)
  島田魁智，岸亮平，北河康隆
- Organizer
  第26回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 金属有機ナノ空間材料を用いた白金族元素の回収(II) プルシアンブルーの荷電状態制御による収着特性2023
- Author(s)
  中谷真人、奥村光希、北河康隆、尾上順
- Organizer
  日本原子力学会2023年秋の大会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 積層反芳香族分子二量体の核独立化学シフト計算2023
- Author(s)
  杉森亮太，岸亮平，北河康隆
- Organizer
  第36回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ジフェノキノン骨格を含有する縮環系の一重項分裂過程に関与する低励起状態に関する理論研究2023
- Author(s)
  岡田健治，岸亮平，北河康隆
- Organizer
  第34回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ビス-ペリアズレンの連結二量体モデルにおける構造・電子状態についての理論研究2023
- Author(s)
  島田魁智，岸亮平，北河康隆
- Organizer
  第31回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ヘリセン骨格を有する開殻一重項分子の一重項-分裂過程に関する電子励起状態についての理論研究2023
- Author(s)
  中山直哉, 岡田健治, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] β-diketiminate配位子を持つ低原子価14属元素錯体の構造と電子状態に関する理論研究2023
- Author(s)
  中筋千尋, 岸亮平, 北河康隆
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 分子回路設計指針構築に向けたアヌレンの電子状態と単分子電気伝導性に関する理論研究2023
- Author(s)
  甘水君佳, 佐々木啓介, 西田光博, 津田雅大, 林優太, 本城一樹, 益田晃希, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ヒドリドが反応に関わるIrIII-MII (MII = Mn, Fe, Co, Ni, Cu, Zn)ヘテロ二核錯体の配位子変更の効果に関する理論研究2023
- Author(s)
  林優太,甘水君佳,佐々木啓介,津田雅大,岸亮平,北河康隆
- Organizer
  錯体化学会第78回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ジラジカル性に対する表面相互作用の影響解明へ向けた理論研究2023
- Author(s)
  多田幸平, 尾崎弘幸, 藤丸航志, 北河康隆, 川上貴資, 奥村光隆
- Organizer
  第70回応用物理学会春季学術講演会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ポリアセンの電流-電圧特性におけるヘテロ原子置換効果に関する理論研究2023
- Author(s)
  西田光博，甘水君佳，佐々木啓介，津田雅大，林優太，本城一樹，益田晃希，岸亮平，北河康隆
- Organizer
  第32回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ニトロゲナーゼのPクラスター周囲の水素結合がフロンティア軌道に与える影響に関する理論研究2023
- Author(s)
  本城一樹, 甘水君佳, 林優太, 佐々木啓介, 津田雅大, 西田光博, 益田晃希, 岸亮平, 北河康隆
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 積層した反芳香族分子二量体の磁場応答物性の計算と解析2023
- Author(s)
  杉森亮太，岸亮平，北河康隆
- Organizer
  第23回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 単分子磁石の設計に向けたTb錯体の置換基効果についての理論研究2023
- Author(s)
  益田晃希, 津田雅大, 岸亮平, 北河康隆
- Organizer
  錯体化学会第75回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] π電子系を導入したパドルホイール型ルテニウム二核錯体の軌道エネルギー制御に関する理論研究2023
- Author(s)
  佐々木啓介, 甘水君佳, 片岡祐介, 陳秀慧, 許益瑞, 岸亮平, 北河康隆
- Organizer
  錯体化学会第76回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] フェナレニル型配位子を有するゲルミレン錯体の二量体構造と電子状態に関する理論研究2023
- Author(s)
  中筋千尋, 岸亮平, 北河康隆, 内田健太, 兒玉拓也, 鳶巣守
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] fac-Ir(ppy)3錯体における置換基導入がリン光発光エネルギーに及ぼす影響に関する理論研究2023
- Author(s)
  中山直哉，北河康隆，岸亮平
- Organizer
  第25回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ニトロゲナーゼのPクラスター活性中心に周囲環境が与える影響に関する理論研究2023
- Author(s)
  本城一樹，岸亮平，北河康隆
- Organizer
  第22回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] d-π複合電子系化合物による単分子素子の設計指針に関する理論研究2023
- Author(s)
  甘水君佳，西田光博，佐々木啓介，岸亮平，北河康隆
- Organizer
  第19回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 一重項分裂過程における分子内電荷分極と分子間相互作用の関係についての理論研究2022
- Author(s)
  坂井亮太, 土田聖也, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Quantum Chemical Analysis on Diradical Properties of Open-Shell pi-Conjugated Molecular Systems2022
- Author(s)
  Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Single-Molecule Electron Conductivity of Annulene as Molecular Parallel Circuit Models2022
- Author(s)
  Naoka Amamizu, Keisuke Sasaki, Keigo Cho, Taigo Kamimura, Kazuaki Tokuyama, Yuta Hayashi, Masahiro Tsuda, Masayoshi Nakano, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 単分子トランジスタ設計指針構築に向けたパドルホイール型二核錯体の単分子電気伝導性に関する理論研究2022
- Author(s)
  甘水君佳, 佐々木啓介, 長奎吾, 上村泰五, 徳山和明, 林優太, 津田雅大, 岸亮平, 北河康隆
- Organizer
  錯体化学会第72回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Electronic Structures of Neutral Complexes of Low-Valent Group 14 Elements Supported by beta-Diketiminate Ligand2022
- Author(s)
  Chihiro Nakasuji, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] バソクプロインコバルト(II)錯体の電子状態と磁性に関する理論研究2022
- Author(s)
  津田雅大, 長奎吾, 甘水君佳, 佐々木啓介, 林優太, 徳山和明, 上村泰五, 岸亮平, 北河康隆
- Organizer
  錯体化学会第72回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] カルバゾールオリゴマーの開殻性と三次非線形光学物性の連結位置および荷電状態依存性に関する理論研究2022
- Author(s)
  白井尚樹, 吉田航, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] トリス(2,2'-ビピリジン)ルテニウム(II)錯体のフロンティア軌道エネルギーにおける置換基効果に関する理論研究2022
- Author(s)
  徳山和明, 佐藤宏賢, 甘水君佳, 長奎吾, 上村泰五, 佐々木啓介, 津田雅大, 林優太, 岸亮平, 北河康隆
- Organizer
  錯体化学会第72回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical study on magnetic anisotropy of bathocuproine cobalt(II) complexes2022
- Author(s)
  Masahiro Tsuda, Keigo Cho, Naoka Amamizu, Taigo Kamimura, Kazuaki Tokuyama, Keisuke Sasaki, Yuta Hayashi, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  The 73rd Yamada Conference & IMR International Symposium
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] A Quantum Chemical Approach to Magnetic Molecules and Its Application2022
- Author(s)
  Yasutaka Kitagawa
- Organizer
  The 73rd Yamada Conference & IMR International Symposium, Invited talk, Tohoku University, Japan, October 8-11, 2022.
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01951
[Presentation] β-diketiminate配位子を基盤とした低原子価14属元素(C, Si, Ge)中性錯体の電子状態に関する理論研究2022
- Author(s)
  中筋千尋, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 八員環を含む開殻縮環共役分子系における構造-物性相関に関する理論研究2022
- Author(s)
  土田聖也, 坂井亮太, 池内雅登, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 多参照摂動論に基づくフェナレニルπ積層集合系の励起特性計算2022
- Author(s)
  横山麻紗子, 中野雅由, 岸亮平, 北河康隆
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Open-Shell Electronic Structures of Closely pi-Stacked Antiaromatic Molecules2022
- Author(s)
  Masato Ikeuchi, Ryohei Kishi, Ryota Sugimori, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ボウル型分子の一次元集合系における一重項分裂に関する理論研究2022
- Author(s)
  岡田健治, 中野雅由, 岸亮平, 北河康隆
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] アヌレンを用いた分子回路モデルの単分子電気伝導性と電子状態の関係に関する理論研究2022
- Author(s)
  甘水君佳, 佐々木啓介, 長奎吾, 上村泰吾, 徳山和明, 林優太, 津田雅大, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Electronic Structure and Magnetic Anisotropy of Bathocuproine Cobalt(II) Complexes2022
- Author(s)
  Masahiro Tsuda, Keigo Cho, Naoka Amamizu, Taigo Kamimura, Kazuaki Tokuyama, Keisuke Sasaki, Yuta Hayashi, Ryohei Kishi, Masayoshi Nakano, Yasutaka Kitagawa
- Organizer
  8th Asian Conference on Coordination Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Frontier Orbitals of Paddle-Wheel Type Dinuclear Ruthenium(II,II) Complexes Bearing Polycyclic Aromatic Hydrocarbons in Bridging Ligands2022
- Author(s)
  Keisuke Sasaki, Naoka Amamizu, Yusuke Kataoka, Hsiu-Hui Chen, I-Jui Hsu, Ryohei Kishi, Masayoshi Nakano, Yasutaka Kitagawa
- Organizer
  8th Asian Conference on Coordination Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical study on singlet fission dynamics in multiple ring-shaped aggregate models2022
- Author(s)
  Hajime Miyamoto, Kenji Okada, Kazuaki Tokuyama, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 密度汎関数理論(DFT)法を用いたジスプロシウム錯体の電子状態に関する理論研究2022
- Author(s)
  長奎吾, 津田雅大, 甘水君佳, 上村泰五, 林優太, 佐々木啓介, 岸亮平, 北河康隆, 中野雅由
- Organizer
  京都大学福井謙一記念研究センターオンラインシンポジウム
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] フェナレニル骨格を配位子に有するゲルミレンの合成と反応性2022
- Author(s)
  内田健太, 兒玉拓也, 中筋千尋, 岸亮平, 北河康隆, 中野雅由, 鳶巣守
- Organizer
  錯体化学会第72回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical study on the electronic structure of dysprosium metallocene complexes using density functional theory (DFT) method2022
- Author(s)
  Keigo Cho, Masahiro Tsuda, Naoka Amamizu, Taigo Kamimura, Kazuaki Tokuyama, Keisuke Sasaki, Yuta Hayashi, Ryouhei Kishi, Yasutaka Kitagawa
- Organizer
  The 73rd Yamada Conference & IMR International Symposium
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Spin- and Charge-Polarized Electronic Structures and Properties of Fused-Ring Conjugated Molecules Involving Azulene Units2022
- Author(s)
  Ryota Sakai, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] パドルホイール型ルテニウム二核錯体におけるアセテート配位子に導入された多環芳香族炭化水素によるフロンティア軌道の変化に関する研究2022
- Author(s)
  佐々木啓介, 甘水君佳, 片岡祐介, 陳秀慧, 許益瑞, 岸亮平, 北河康隆, 中野雅由
- Organizer
  京都大学福井謙一記念研究センターオンラインシンポジウム
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 対称 2 電子 2 軌道モデルに基づく開殻 BN 置換アントラセンの三次非線形光学特性に関する理論研究2022
- Author(s)
  杉森亮太, 當波孝凱, 吉田航, 坂井亮太, 中野雅由, 岸亮平, 北河康隆
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] p-スチレンスルホン酸が配位した3,5-ビス(2-ピリジル)ピラゾール架橋イリジウム－銅二核錯体における分散力補正の効果に関する理論研究2022
- Author(s)
  林優太, 下山祥弘, 洪達超, 北河康隆, 中野雅由
- Organizer
  日本化学会第102回春季年会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 密度汎関数理論(DFT)法を用いたジスプロシウムメタロセン錯体の電子状態と磁気異方性に関する理論研究2022
- Author(s)
  長奎吾, 津田雅大, 徳山和明, 上村泰五, 甘水君佳, 林優太, 佐々木啓介, 岸亮平, 北河康隆
- Organizer
  錯体化学会第72回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Vibronic Couplings of Excited States Contributing to Singlet Fission in Pentacene Crystal2022
- Author(s)
  Takayoshi Tonami, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] トリス(2,2’-ビピリジン)ルテニウム(II)錯体のフロンティア軌道エネルギーにおける置換基効果に関する理論研究2022
- Author(s)
  佐藤宏賢, 北河康隆, 甘水君佳, 長奎吾, 上村泰吾, 岸亮平, 中野雅由
- Organizer
  日本化学会第102回春季年会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] p-スチレンスルホン酸が配位した 3,5-ビス(2-ピリジル)ピラゾール架橋イリジウム-銅二核錯体における分散力補正の有無による構造変化に関する理論研究2022
- Author(s)
  林優太, 甘水君佳, 上村泰吾, 長奎吾, 金崎良紀, 佐々木啓介, 津田雅大, 岸亮平, 北河康隆, 中野雅由
- Organizer
  京都大学福井謙一記念研究センターオンラインシンポジウム
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 複数の環状構造からなる分子集合系の一重項分裂ダイナミクスに関する理論研究2022
- Author(s)
  宮本孟, 岡田健治, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study of Substituent Effect on Frontier Orbital Energies of Tris(2,2-bipyridine) Ruthenium(II) Complex Using Multivariate Analysis2022
- Author(s)
  Kazuaki Tokuyama, Hiromasa Sato, Naoka Amamizu, Keigo Cho, Taigo Kamimura, Keisuke Sasaki, Masahiro Tsuda, Yuta Hayashi, Ryohei Kishi, Masayoshi Nakano, Yasutaka Kitagawa
- Organizer
  8th Asian Conference on Coordination Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical design for single-molecule transistors based on electron conductivity of paddle-wheel type binuclear complexes in two spin states2022
- Author(s)
  Naoka Amamizu, Keisuke Sasaki, Keigo Cho, Taigo Kamimura, Kazuaki Tokuyama, Yuta Hayashi, Masahiro Tsuda, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  The 73rd Yamada Conference & IMR International Symposium
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] HiPIPの[4Fe-4S]活性中心周囲の水素結合がイオン化ポテンシャルに与える影響に関する理論研究2022
- Author(s)
  上村泰五, 甘水君佳, 長奎吾, 徳山和明, 佐々木啓介, 林優太, 津田雅大, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] バソクプロインコバルト(II)錯体の電子状態に関する理論研究2022
- Author(s)
  津田雅大, 長奎吾, 甘水君佳, 上村泰五, 林優太, 佐々木啓介, 岸亮平, 北河康隆, 中野雅由
- Organizer
  京都大学福井謙一記念研究センターオンラインシンポジウム
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical Study on Structure-Property Relationship in Open-Shell Fused-Ring Conjugated Molecules Involving both Five- and Eight-Membered Rings2022
- Author(s)
  Seiya Tsuchida, Ryohei Kishi, Ryota Sakai, Ikeuchi Masato, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Approximately Spin-Projected Geometry Optimization Method for Spin-Polarized Molecular Systems - Spin Contamination Error of Broken-Symmetry Method and Its Correction-2022
- Author(s)
  Yasutaka Kitagawa, Naoka Amamizu, Ryohei Kishi
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] マテリアルズインフォマティクスを用いた光増感剤の還元電位設計2022
- Author(s)
  北河康隆, 徳山和明, 甘水君佳, 岸亮平
- Organizer
  化学工学会第５３回秋季大会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 配位ハロゲン種によるバソクプロインコバルト(II)錯体の電子状態変化に関する理論研究2022
- Author(s)
  津田雅大, 長奎吾, 甘水君圭, 上村泰五, 林優太, 佐々木啓介, 岸亮平, 北河康隆, 中野雅由
- Organizer
  日本化学会第102回春季年会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical Study on Electron Conductivity of Paddle-Wheel Type Binuclear Complexes for Design Guideline of Single-Molecule Transistors2022
- Author(s)
  Naoka Amamizu, Keisuke Sasaki, Keigo Cho, Taigo Kamimura, Kazuaki Tokuyama, Yuta Hayashi, Masahiro Tsuda, Ryohei Kishi, Masayoshi Nakano, Yasutaka Kitagawa
- Organizer
  8th Asian Conference on Coordination Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] HiPIP の[4Fe-4S]活性中心周囲の水素結合がイオン化ポテンシャルに与える影響に関する理論研究2022
- Author(s)
  上村泰五, 甘水君佳, 長奎吾, 林優太, 津田雅大, 佐々木啓介, 岸亮平, 北河康隆, 中野雅由
- Organizer
  京都大学福井謙一記念研究センターオンラインシンポジウム
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical Study on Electronic States and Magnetic Anisotropy of Dysprosium Complexes by Using Density Functional Theory2022
- Author(s)
  Keigo Cho, Masahiro Tsuda, Naoka Amamizu, Taigo Kamimura, Kazuaki Tokuyama, Keisuke Sasaki, Yuta Hayashi, Ryohei Kishi, Masayoshi Nakano, Yasutaka Kitagawa
- Organizer
  8th Asian Conference on Coordination Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study On The Open-Shell Electronic Structure and Third-Order Nonlinear Optical Properties of BN-Substituted Oligoacenes2022
- Author(s)
  Ryota Sugimori, Ryohei Kish, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Frontier Orbitals of Paddle-Wheel Type Dinuclear Ruthenium Complexes Bearing Polycyclic Aromatic Hydrocarbons2022
- Author(s)
  Keisuke Sasaki, Naoka Amamizu, Yusuke Kataoka, Hsiu-Hui Chen, I-Jui Hsu, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  The 73rd Yamada Conference & IMR International Symposium
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 密度汎関数(DFT)法を用いたジスプロシウム(III)メタロセン錯体の電子状態と磁気異方性に関する理論研究2022
- Author(s)
  長奎吾, 津田雅大, 甘水君佳, 上村泰五, 林優太, 佐々木啓介, 岸亮平, 北河康隆, 中野雅由
- Organizer
  日本化学会第102回春季年会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] HiPIPの[4Fe-4S]活性中心周囲の水素結合がイオン化ポテンシャルに与える影響に関する理論研究2022
- Author(s)
  上村泰五, 甘水君佳, 長奎吾, 佐々木啓介, 林優太, 津田雅大, 岸亮平, 北河康隆, 中野雅由
- Organizer
  日本化学会第102回春季年会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 反芳香族分子の近接π積層多量体の電子構造に関する理論研究2022
- Author(s)
  池内雅登, 岸亮平, 杉森亮太, 中野雅由, 北河康隆
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Open-Shell Character and Nonlinear Optical Properties of One-Dimensional pi-Stacked Systems Composed of Monoradical Species2022
- Author(s)
  Jinki Shoda, Ryohei Kishi, Masako Yokoyama, Wataru Yoshida, Masato Ikeuchi, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 一重項分裂過程に寄与する励起状態の振電相互作用:フラグメント分割法に基づく計算/解析2022
- Author(s)
  當波孝凱, 中野雅由, 岸亮平, 北河康隆
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 原子価結合理論に基づく多電子第二超分極率密度解析2022
- Author(s)
  吉田航, 松井啓史, 中野雅由, 岸亮平, 北河康隆
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical study on open-shell characters and third-order nonlinear optical properties of carbazole dimers in the neutral and charged states2022
- Author(s)
  Naoki Shirai, Wataru Yoshida, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ルテニウム二核錯体における架橋配位子に導入された多環芳香族炭化水素によるフロンティア軌道の変化に関する理論研究2022
- Author(s)
  佐々木啓介, 甘水君佳, 片岡祐介, 陳秀慧, 許益瑞, 岸亮平, 北河康隆, 中野雅由
- Organizer
  日本化学会第102回春季年会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] ペンタセン誘導体の一重項分裂過程における振電相互作用に関する理論研究2022
- Author(s)
  當波孝凱, 中野雅由, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 原子価結合(VB)配置間相互作用モデルに基づく一次元開殻分子集合系の電子構造についての理論研究：VB軌道の空間的広がり効果2022
- Author(s)
  吉田航, 重田育照, 松井啓史, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 分子回路設計指針構築に向けたアヌレンの電気伝導特性に関する理論研究2022
- Author(s)
  甘水君佳, 佐々木啓介,長奎吾,上村泰吾,林優太,津田雅大,岸亮平,北河康隆,中野雅由
- Organizer
  京都大学福井謙一記念研究センターオンラインシンポジウム
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] ボウル型π共役分子集合系の一重項分裂過程に関与する励起状態の振電相互作用に関する理論研究2022
- Author(s)
  岡田健治, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] A Quantum Chemical Approach to Magnetic Molecules and Its Application2022
- Author(s)
  Yasutaka Kitagawa
- Organizer
  The 73rd Yamada Conference & IMR International Symposium
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 単分子スイッチング素子の設計に向けたパドルホイール型二核錯体の単分子電気伝導性に関する理論研究2022
- Author(s)
  甘水君佳, 佐々木啓介, 長奎吾, 上村泰吾, 林優太, 津田雅大, 岸亮平, 北河康隆, 中野雅由
- Organizer
  日本化学会第102回春季年会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical study of effect on ionization potential by hydrogen bonds around [4Fe-4S] active site in HiPIP2022
- Author(s)
  Taigo Kamimura, Naoka Amamizu, Keigo Cho, Keisuke Sasaki, Yuta Hayashi, Masahiro Tsuda, Kazuaki Tokuyama, Ryohei Kishi, Masayoshi Nakano, Yasutaka Kitagawa
- Organizer
  8th Asian Conference on Coordination Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ピラゾールで架橋されたIr-M (M=Fe, Co, Ni, Cu, Zn)ヘテロ二核錯体のフロンティア軌道エネルギーに関する理論研究2022
- Author(s)
  林優太, 甘水君佳, 上村泰五, 長奎吾, 佐々木啓介, 津田雅大, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 反芳香族分子のπ二量体の電子構造についての理論研究：軌道相互作用および配置間相互作用に基づく解析2022
- Author(s)
  岸亮平, 岡田健治, 杉森亮太, 池内雅登, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Theoretical Study on Excitation Properties of Phenalenyl Dimer Models Based on Multi-Reference Perturbation Theory2022
- Author(s)
  Masako Yokoyama, Ryohei Kishi, Yasutaka Kitagawa
- Organizer
  25th IUPAC Conference on Physical Organic Chemistry (ICPOC25)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 並列型マルチリング分子集合系モデルにおける一重項分裂ダイナミクスの構造-特性相関に関する理論研究2022
- Author(s)
  宮本孟, 岡田健治, 徳山和明, 中野雅由, 岸亮平, 北河康隆
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 開殻分子からなる一次元π積層系のバンド構造と光応答特性に関する理論研究2022
- Author(s)
  正田迅己, 吉田航, 池内雅登, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] ピラゾールで架橋されたIr-M (M = Mn, Fe, Co, Ni, Cu, Zn)ヘテロ二核錯体のフロンティア軌道に関する理論研究2022
- Author(s)
  林優太, 甘水君佳, 上村泰吾, 長奎吾, 徳山和明, 佐々木啓介, 津田雅大, 岸亮平, 北河康隆
- Organizer
  錯体化学会第72回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 単分子トランジスタ設計指針構築に向けたパドルホイール型二核錯体の単分子電気伝導性に関する理論研究2022
- Author(s)
  甘水君佳, 佐々木啓介, 長奎吾, 上村泰吾, 徳山和明, 林優太, 津田雅大, 中野雅由, 岸亮平, 北河康隆
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] パドルホイール型ルテニウム二核錯体に導入された多環芳香族炭化水素によるフロンティア軌道制御に関する理論研究2022
- Author(s)
  佐々木啓介, 甘水君佳, 片岡祐介, 陳秀慧, 許益瑞, 岸亮平, 北河康隆
- Organizer
  錯体化学会第72回討論会
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] Introduction of Materials Informatics Technique to In Silico Design of Functional Molecular Materials: Case Study in Frontier Energies of [Ru(bpy)3]2+2022
- Author(s)
  Yasutaka Kitagawa, Hiromasa Sato, Kazuaki Tokuyama, Naoka Amamizu, Keigo Cho, Taigo Kamimura, Yuta Hayashi, Keisuke Sasaki, Masahiro Tsuda, Ryohei Kishi, Masayoshi Nakano
- Organizer
  8th Asian Conference on Coordination Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 近接π積層反芳香族分子集合系の電子構造の分子数依存性に関する理論研究2022
- Author(s)
  池内雅登, 杉森亮太, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 反芳香族分子のπ積層集合系における芳香族性、開殻性と安定化エネルギーの関係についての理論研究2022
- Author(s)
  杉森亮太, 池内雅登, 岸亮平, 北河康隆
- Organizer
  第16回分子科学討論会2022横浜
- Data Source
  KAKENHI-PROJECT-23K23318
[Presentation] 単分子メモリへの応用を目指した3つのアセチルアセトナト配位子を有するジスプロシウム(III)錯体の磁気異方性に関する理論研究2021
- Author(s)
  長奎吾，甘水君佳，佐藤宏賢，北河康隆，中野雅由
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 開殻電子状態を利用した単分子トランジスタの可能性に関する理論研究2021
- Author(s)
  北河康隆
- Organizer
  電気学会　光・量子デバイス研究会「革新的材料の創出とデバイス応用」
- Invited
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 3つのアセチルアセトナト配位子を有するジスプロシウム(III)錯体の電子状態に関する理論研究2021
- Author(s)
  長奎吾, 北河康隆, 中野雅由
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] ３つのアセチルアセトナト配位子を有するジスプロシウム(III)錯体の電子状態と磁気異方性に関する理論研究2021
- Author(s)
  長奎吾、池永和輝、北河康隆、中野雅由
- Organizer
  日本化学会　第101回春季年会(2021)
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical study on the difference in single-molecule electron conductivity of paddlewheel-type binuclear Cr(II) complexes between antiferromagnetic and ferromagnetic states2021
- Author(s)
  Naoka Amamizu, Hiromasa Sato, Keigo Cho, Yasutaka Kitagawa, Masayoshi Nakano
- Organizer
  17th International Conference on Molecule Based Magnets (ICMM)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 単分子トランジスタの実現を目指した１次元多核金属錯体の電気伝導性に関する理論研究2021
- Author(s)
  北河康隆・甘水君佳・佐藤宏賢・長奎吾・中野雅由
- Organizer
  ナノ学会第19回大会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical study on relationship between spin states and electron conductivities of extended metal atom chains2021
- Author(s)
  Yasutaka Kitagawa, Naoka Amamizu, Hiromasa Sato, Keigo Cho, Taigo Kamimura, Masayoshi Nakano
- Organizer
  MolMag-2021 (*Joint symposium of IX International conference "HIGH-SPIN MOLECULES AND MOLECULAR MAGNETS" and XIV Russian-Japanese workshop "OPEN SHELL COMPOUNDS AND MOLECULAR SPIN DEVICES”)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 金属有機構造体(MOF)の吸蔵分子による磁性変化に関する理論研究2021
- Author(s)
  北河康隆, 甘水君佳, 佐藤宏賢, 長奎吾, 中野雅由
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 分子回路設計を目指した[18]アヌレンの単分子電気伝導に関する理論研究2021
- Author(s)
  甘水君佳, 佐藤宏賢, 長奎吾, 北河康隆, 中野雅由
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] ドナーおよびアクセプター分子からなる金属有機構造体（MOF）の吸蔵分子による磁性変化に関する理論研究2021
- Author(s)
  北河康隆、Jun Zhang、高坂亘、宮坂等、中野雅由
- Organizer
  京都大学福井謙一記念研究センターオンラインシンポジウム
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] ３つのアセチルアセトナト配位子を持つジスプロシウム(III)錯体の磁気異方性に関する理論研究2021
- Author(s)
  長奎吾、池永和輝、北河康隆、中野雅由
- Organizer
  京都大学福井謙一記念研究センターオンラインシンポジウム
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical study on electron conductivity of cyclic π-conjugated systems for molecular circuit design2021
- Author(s)
  Naoka Amamizu, Hiromasa Sato, Keigo Cho, Yasutaka Kitagawa, Masayoshi Nakano
- Organizer
  Pacifichem2021
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 3つのアセチルアセトナト配位子を有するジスプロシウム(III)錯体の磁気異方性に関する理論研究2021
- Author(s)
  長奎吾, 甘水君佳, 佐藤宏賢, 北河康隆, 中野雅由
- Organizer
  錯体化学会第71回討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 量子化学計算による錯体の電子状態の理解とin silico分子デザイン2021
- Author(s)
  北河康隆
- Organizer
  錯体化学若手の会第１０回ウェブ勉強会
- Invited
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 量子化学計算と多変量解析を用いたトリス(2,2'-ビピリジン)ルテニウム(II)錯体のLUMOのエネルギーと配位子に導入された置換基種の相関に関する理論研究2021
- Author(s)
  佐藤宏賢, 甘水君佳, 長奎吾, 北河康隆, 中野雅由
- Organizer
  錯体化学会第71回討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Quantum design of ferromagnetic homonuclear bimetallic complexes based on orbital counter-complementarity2021
- Author(s)
  Yasutaka Kitagawa, Naoka Amamizu, Hiromasa Sato, Keigo Cho, Taigo Kamimura, Masayoshi Nakano
- Organizer
  17th International Conference on Molecule Based Magnets (ICMM)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 多変量解析法を用いた[Ru(bpy)3]2+のLUMOのエネルギーに対する配位子置換基導入効果に関する理論研究2021
- Author(s)
  佐藤宏賢，甘水君佳，長奎吾，北河康隆, 中野雅由
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical study on electron conductivity of extended metal atom chains (EMACs) toward realization of single molecular transistor2021
- Author(s)
  Yasutaka Kitagawa, Naoka Amamizu, Hiromasa Sato, Keigo Cho, Masayoshi Nakano
- Organizer
  Pacifichem2021
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Designing Magnetism of Metal Complex: A Quantum Chemical Approach2021
- Author(s)
  Yasutaka Kitagawa
- Organizer
  2021 ASEAN Joint Workshop (online)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] DFT study of ferromagnetic interaction in homonuclear bi-metallic complex: Orbital complementarity revisited2021
- Author(s)
  Y. Kitagawa, T. Fujii, H. Tada, I. Era, K. Ikenaga, M. Nakano
- Organizer
  The 1st Asian Conference on Molecular Magnetism (ACMM) (online)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 分子回路設計を目指した環状π共役系化合物の単分子電気伝導に関する理論研究2021
- Author(s)
  甘水君佳、佐藤宏賢、池永和輝、北河康隆、中野雅由
- Organizer
  日本化学会　第101回春季年会(2021)
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 量子化学計算入門:量子化学計算の基礎と具体例の紹介2021
- Author(s)
  北河康隆
- Organizer
  応用物理学会関西支部 2021年度第1回講演会
- Invited
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 多環芳香族炭化水素を架橋配位子に導入したRu2核錯体の電子状態に関する理論研究2021
- Author(s)
  北河康隆, 甘水君佳, 佐藤宏賢, 長奎吾, 矢野なつみ, 片岡祐介, 中野雅由
- Organizer
  錯体化学会第71回討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] アヌレンの単分子電気伝導特性に関する理論研究2021
- Author(s)
  甘水君佳、佐藤宏賢、池永和輝、北河康隆、中野雅由
- Organizer
  京都大学福井謙一記念研究センターオンラインシンポジウム
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 多変量解析法を用いたトリス(2,2'-ビピリジン)ルテニウム(II)錯体のLUMO のエネルギーと置換基種との関連性についての理論研究2021
- Author(s)
  佐藤宏賢、甘水君佳、池永和輝、北河康隆、中野雅由
- Organizer
  京都大学福井謙一記念研究センターオンラインシンポジウム
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] ダブルデッカー型テルビウム(III)―フタロシアニン錯体の磁気異方性に関する理論研究2021
- Author(s)
  北河康隆長奎吾, 加藤恵一, 山下正廣, 中野雅由
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] ダブルデッカー型テルビウム(III)―フタロシアニン錯体におけるf-π相互作用と磁気異方性に関する理論研究2021
- Author(s)
  池永和輝、北河康隆、加藤恵一、山下正廣、中野雅由
- Organizer
  日本化学会　第101回春季年会(2021)
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 分子回路設計を目指したπ共役系化合物の単分子電気伝導に関する理論研究2021
- Author(s)
  甘水君佳，佐藤宏賢，長奎吾，北河康隆，中野雅由
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 多変量解析による[Ru(bpy)3]2+のLUMOのエネルギーと配位子に導入された置換基の関係に関する理論研究2021
- Author(s)
  佐藤宏賢、甘水君佳、池永和輝、北河康隆、中野雅由
- Organizer
  日本化学会　第101回春季年会(2021)
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 単分子スイッチング素子の設計に向けたCr(II)二核錯体の単分子電気伝導性に関する理論研究2021
- Author(s)
  甘水君佳, 佐藤宏賢, 長奎吾, 北河康隆, 中野雅由
- Organizer
  錯体化学会第71回討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical study on metal-metal and metal-ligand interactions in polynuclear metal complexes2020
- Author(s)
  Yasutaka Kitagawa
- Organizer
  錯体化学会第70回討論会（オンライン開催）Symposium S2
- Invited
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 量子化学計算および多変量解析法を用いたトリス(2,2'- ビピリジン)ルテニウム(II)錯体のLUMOのエネルギーと置換基種の相関に関する理論研究2020
- Author(s)
  佐藤宏賢, 池永和輝, 北河康隆, 中野雅由
- Organizer
  錯体化学会第70回討論会（オンライン開催）
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 鉄硫黄クラスター含有タンパク質の酸化還元電位制御における水素結合の役割 -量子化学計算から明らかになったこと-2020
- Author(s)
  北河康隆
- Organizer
  茨城大学令和２年度第2回量子線科学セミナー（オンライン開催）
- Invited
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 分子回路設計に向けたアヌレンの単分子伝導に関する理論研究2020
- Author(s)
  甘水君佳, 池永和輝, 佐藤宏賢, 北河康隆, 中野雅由
- Organizer
  分子科学オンライン討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] ダブルデッカー型ランタノイド(III)ーフタロシアニン錯体における分子間磁気的相互作用に関する理論研究2020
- Author(s)
  池永和輝, 北河康隆, 加藤恵一, 山下正廣, 中野雅由
- Organizer
  錯体化学会第70回討論会（オンライン開催）
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical study of intra-molecular ferromagnetic interaction in Mn(III)-saltmen dimer complex2019
- Author(s)
  Yasutaka Kitagawa, Hitoshi Miyasaka, Masayoshi Nakano
- Organizer
  The 13th Japanese-Russsian Workshop on "Open Shell Compounds and Molecular Spin Devices"
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] TbPc2錯体内のf-pi磁気的相互作用における置換基効果に関する理論研究2019
- Author(s)
  北河康隆・池永和輝・多田隼人・藤井琢也・江良伊織・加藤恵一・山下正廣・中野雅由
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] ピラゾール架橋二核錯体における金属イオン間の分子内磁気的相互作用の理論研究2019
- Author(s)
  藤井琢也、江良伊織、多田隼人、池永和輝、北河康隆、中野雅由
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Difference in electron conductivity of one-dimensional metal cluster by electronic and spin states -Theoretical study on possibility of single molecule transistor-2019
- Author(s)
  Yasutaka Kitagawa, Hayato Tada, Naoka Amamizu, Kazuki Ikenaga, Hiromasa Sato, Iori Era, Takuya Fujii and Masayoshi Nakano
- Organizer
  12th Japan-China Joint Symposium on Metal Cluster Compounds (12th JCSMCC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] ピラゾール架橋二核金属錯体における分子内磁気的相互作用の理論研究2019
- Author(s)
  藤井琢也・江良伊織・多田隼人・池永和輝・北河康隆・中野雅由
- Organizer
  錯体化学会第６９回討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical Study on Intermolecular Magnetic Interaction of Double-Decker Phthalocyaninato Terbium(III) Complex2019
- Author(s)
  Kazuki Ikenaga, Yasutaka Kitagawa, Keiichi Katoh, Masahiro Yamashita, Masayoshi Nakano
- Organizer
  18th Asian Chemical Congress (18th ACC)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 二層積層型イットリウム(III)―フタロシアニン錯体における分子間磁気的相互作用の理論研究2019
- Author(s)
  池永和輝・北河康隆・加藤恵一・山下正廣・中野雅由
- Organizer
  錯体化学会第６９回討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical study on electron conductivity of extended metal atom chains (EMACs) complexes2019
- Author(s)
  Yasutaka Kitagawa, Hayato Tada, Naoka Amamizu, Kazuki Ikenaga, Hiromasa Sato, Iori Era, Takuya Fujii, Masayoshi Nakano
- Organizer
  18th Asian Chemical Congress (18th ACC)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] パドルホイール型二核金属錯体の配位子種が単分子電気伝導性に与える影響に関する理論研究2019
- Author(s)
  多田隼人、江良伊織、藤井琢也、池永和輝、北河康隆、中野雅由
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] パドルホイール型二核金属錯体における単分子電気伝導性の配位子種依存性に関する理論研究2019
- Author(s)
  多田隼人・江良伊織・藤井琢也・池永和輝・北河康隆・中野雅由
- Organizer
  錯体化学会第６９回討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical study of substitution effect on f-π magnetic interaction in TbPc2 complex2019
- Author(s)
  Yasutaka KITAGAWA, Kazuki IKENAGA, Hayato TADA, Iori ERA, Takuya FUJII, Keiichi KATOH, Masahiro YAMASHITA, Masayoshi NAKANO
- Organizer
  錯体化学会第６９回討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] パドルホイール型二核金属錯体の架橋配位子種が単分子電気伝導性に及ぼす影響に関する理論研究2019
- Author(s)
  多田隼人、江良伊織、藤井琢也、池永和輝、北河康隆、中野雅由
- Organizer
  日本コンピュータ化学会 2019秋季年会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 多核金属錯体の電子状態・スピン状態と電気伝導性の関係2019
- Author(s)
  北河康隆、多田隼人、江良伊織、藤井琢也、池永和輝、中野雅由
- Organizer
  第２２回理論化学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Theoretical study on single molecule conductivity of extended metal atom chains (EMACs) -Toward realization of single-molecule transistor-2019
- Author(s)
  Yasutaka Kitagawa, Hayato Tada, Naoka Amamizu, Kazuki Ikenaga, Hiromasa Sato, Iori Era, Takuya Fujii and Masayoshi Nakano
- Organizer
  International Symposium for Nano Science (ISNS2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] ピラゾール架橋二核金属錯体の分子内磁気的相互作用における架橋配位子効果の理論研究2019
- Author(s)
  藤井琢也、江良伊織、多田隼人、池永和輝、北河康隆、中野雅由
- Organizer
  日本コンピュータ化学会 2019秋季年会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] 二層積層型イットリウム(III)－フタロシアニン錯体の磁気的な分子間相互作用に関する理論研究2019
- Author(s)
  池永和輝・北河康隆・加藤恵一・山下正廣・中野雅由
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19K05401
[Presentation] Ir(III)(ppy)n(dpm)3-n 錯体の配位種が光特性に及ぼす影響に関する理論研究2017
- Author(s)
  名取圭紀，青木笙悟，北河康隆，中野雅由
- Organizer
  第20回理論化学討論会
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] TD-DFT法を用いたIr(ppy)3錯体およびその類縁体の光吸収特性に関する理論研究2017
- Author(s)
  名取圭紀・浅岡瑞稀・北河康隆・中野雅由
- Organizer
  第14回京都大学福井謙一記念研究センターシンポジウム
- Place of Presentation
  京都大学（京都府・京都市）
- Year and Date
  2017-01-27
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Theoretical study on electronic structure of cyanide-bridged iron-cobalt square complex2017
- Author(s)
  Y. Kitagawa, Y. Natori, R. Teramoto, S. Aoki, H. Tada, I. Era, M. Nakano
- Organizer
  11th Japan-China Joint Symposium on Metal Cluster Compounds
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] Theoretical study on exchange interaction between f and pi electrons in Tb(III)-phthalocyanine double-decker complex2017
- Author(s)
  Yasutaka Kitagawa, Yoshiki Natori, Keiichi Katoh, Masahiro Yamashita, Masayoshi Nakano
- Organizer
  11th Triennial Congress of the World Association of Theoretical and Computational Chemists
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] Theoretical study on the optical properties of fac-Ir(ppy)3 and its derivatives2017
- Author(s)
  Yoshiki Natori, Shogo Aoki, Yasutaka Kitagawa, Masayoshi Nakano
- Organizer
  11th Triennial Congress of the World Association of Theoretical and Computational Chemists
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] BODIPY の光物性における置換基効果と亜鉛錯体の配位子への応用に関する理論研究2017
- Author(s)
  青木笙悟，名取圭紀，多田隼人，寺本玲奈，北河康隆，中野雅由
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] ビスジピリン亜鉛(II)錯体の置換基と光吸収の関係に関する理論研究2017
- Author(s)
  浅岡瑞稀・北河康隆・青木笙悟・名取圭紀・坂本良太・西原寛・中野雅由
- Organizer
  日本化学会第97春季年会
- Place of Presentation
  慶應大学（神奈川県・横浜市）
- Year and Date
  2017-03-19
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Theoretical Design of Open-Shell Nonlinear Optical Molecular Systems2017
- Author(s)
  M. Nakano, R. Kishi, K. Fukuda, S. Ito, H. Matsui, S. Takamuku, T. Nagami, Y. Minamida, N. Matsushita, J. Fujiyoshi, K. Yoneda, Y. Kitagawa, M. de Wergifosse, B. Champagne
- Organizer
  The 10th International Conference on Computational Physics (ICCP10)
- Place of Presentation
  マカオ・中国
- Year and Date
  2017-01-16
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Theoretical study on magnetic interaction between f and π spins in Tb(III)-phthalocyanine double-decker (TbPc2) complex2017
- Author(s)
  Y. Kitagawa, Y. Natori, R. Teramoto, S. Aoki, K. Katoh, M. Yamashita, M. Nakano
- Organizer
  11th Japanese-Russian Workshop on "Open Shell Compounds and Molecular Spin Devices"
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] 量子化学計算に基づく分子磁性の理論研究2017
- Author(s)
  北河康隆
- Organizer
  近畿化学協会コンピュータ化学部会　公開講演会（第９８回例会）
- Invited
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] 開殻分子系へのBroken-symmetry法および近似スピン射影法の適用2017
- Author(s)
  北河康隆
- Organizer
  第7回量子化学スクール～基礎理論と高精度理論の発展～
- Invited
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] Ir(III)錯体における光特性への置換基効果に関する理論研究2017
- Author(s)
  名取圭紀、青木笙悟、寺本玲奈、北河康隆、中野雅由
- Organizer
  日本コンピュータ化学会2017秋季年会
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] DFT Study on Electronic Structure and Magnetic Interaction of Multibistable Cyanide-Bridged Iron-Cobalt Square Complex2016
- Author(s)
  Y. Kitagawa, M. Asaoka, K. Miyagi, R. Teramoto, M. Nakano
- Organizer
  Osaka City University International Conference in 2016 (OCUIC-2016) on Molecular Spins and Quantum Technology
- Place of Presentation
  大阪市立大学（大阪府・大阪市）
- Year and Date
  2016-08-31
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Quantum Design for Optoelectric Functional Molecular Systems2016
- Author(s)
  M. Nakano, R. Kishi, K. Fukuda, S. Ito, H. Matsui, S. Takamuku, T. Nagami, Y. Minamida, N. Matsushita, K. Yoneda, Y. Kitagawa
- Organizer
  Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems
- Place of Presentation
  京都大学福井謙一記念研究センター（京都府・京都市）
- Year and Date
  2016-10-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Theoretical study of magnetic interaction in pyrazole-bridged dinuclear Cu(II) complex2016
- Author(s)
  Koji Miyagi, Mizuki Asaoka, Rena Nishikubo, Yasutaka Kitagawa, Masayoshi Nakano
- Organizer
  15th International conference on molecule-based magnets (ICMM2016)
- Place of Presentation
  仙台国際センター（宮城県・仙台市）
- Year and Date
  2016-09-06
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] Theoretical Study on Magnetic Properties of Cyanide-Bridged Fe-Co Complex2016
- Author(s)
  Yasutaka Kitagawa, Mizuki Asaoka, Koji Miyagi, Rena Nishikubo, Masayoshi Nakano
- Organizer
  Joint Seminar of Japan - F.R.S.-FNRS Research Cooperative Program:”Quantum chemical design of open-shell nonlinear optical materials”
- Place of Presentation
  The University of Namur, Belgium
- Year and Date
  2016-03-04
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] Theoretical study on molecular structures, electronic states and optical properties of bis(dipyrrinato)zinc(II) complexes2016
- Author(s)
  Mizuki Asaoka, Rena Nishikubo, Yasutaka Kitagawa, Ryota Sakamoto, Hiroshi Nishihara, Masayoshi Nakano
- Organizer
  42nd International Conference on Coordination Chemistry (ICCC2016)
- Place of Presentation
  ブレスト（フランス）
- Year and Date
  2016-07-05
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] DFT Study on Electronic Structure and Magnetic Interaction of Multibistable Cyanide-Bridged Iron-Cobalt Square Complex2016
- Author(s)
  Yasutaka Kitagawa, Mizuki Asaoka, Koji Miyagi, Rena Teramoto and Masayoshi Nakano
- Organizer
  Osaka City University International Conference in 2016 (OCUIC-2016) on Molecular Spins and Quantum Technology
- Place of Presentation
  大阪市立大学（大阪府・大阪市）
- Year and Date
  2016-09-01
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Theoretical study on f-π magnetic interaction in neutral terbium(III) phthalocyanine (Pc) double-decker complex.2016
- Author(s)
  Y. Kitagawa, M. Asaoka, R. Nishikubo, K. Miyagi, K. Katoh, M. Yamashita, M. Nakano
- Organizer
  International Conference on Coordination Chemistry
- Place of Presentation
  ブレ・フランス
- Year and Date
  2016-07-03
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 分子技術と量子化学計算　－原理解明と実験へのフィードバックに向けて－2016
- Author(s)
  北河康隆、竹林拓、浅岡瑞稀、宮城公磁、中野雅由
- Organizer
  大阪大学分子技術イニシアティブセミナー「分子技術と理論計算・データ科学」
- Place of Presentation
  大阪大学
- Year and Date
  2016-03-14
- Invited
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] 量子化学計算による錯体化学へのアプローチー電子状態・分子構造・物性を例にー2016
- Author(s)
  北河康隆
- Organizer
  錯体化学若手の会第54回近畿支部勉強会
- Place of Presentation
  大阪大学（大阪府・豊中市）
- Year and Date
  2016-05-28
- Invited
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Theoretical Study on Singlet (S1) and Triplet (T1) States of Luminescent Bis(Dipyrrinato)Zinc(II) Complexes2016
- Author(s)
  Mizuki Asaoka, Rena Teramoto, Koji Miyagi, Yasutaka Kitagawa, Masayoshi Nakano
- Organizer
  Osaka City University International Conference in 2016 (OCUIC-2016) on Molecular Spins and Quantum Technology
- Place of Presentation
  大阪市立大学（大阪府・大阪市）
- Year and Date
  2016-08-31
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Assessment and Modification of Semi-Empirical Molecular Orbital Theory for Describing Organic Radical Systems2016
- Author(s)
  Toru Saito, Yasutaka Kitagawa, Takahiro Numata, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
- Organizer
  15th International conference on molecule-based magnets (ICMM2016)
- Place of Presentation
  仙台国際センター（宮城県・仙台市）
- Year and Date
  2016-09-06
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] スピン分極した分子の構造最適化に向けた近似スピン射影法の展開2016
- Author(s)
  北河康隆、齋藤徹、浅岡瑞稀、宮城公磁、名取圭紀、鷹野優、中野雅由
- Organizer
  日本コンピュータ化学会2016秋季年会
- Place of Presentation
  島根大学（島根県・松江市）
- Year and Date
  2016-10-22
- Invited
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] Theoretical study on the relationships between molecularmagnetic property and electron conductivity of tri-nickel(II) complex2016
- Author(s)
  Yasutaka Kitagawa, Taku Takebayashi, Mizuki Asaoka, Koji Miyagi, Rena Teramoto, Yasuteru Shigeta, Masayoshi Nakano
- Organizer
  15th International conference on molecule-based magnets (ICMM2016)
- Place of Presentation
  仙台国際センター（宮城県・仙台市）
- Year and Date
  2016-09-06
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] スピン射影構造最適化法を用いたピラゾール架橋2核銅(II)錯体の磁気的相互作用に関する理論研究2016
- Author(s)
  宮城公磁, 浅岡瑞稀, 西久保玲奈, 竹林拓, 北河康隆, 中野雅由
- Organizer
  日本化学会第96春季年会
- Place of Presentation
  同志社大学京田辺キャンパス
- Year and Date
  2016-03-24
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] Theoretical study of magnetic interaction in pyrazole-bridged dinuclear Cu(II) complex2016
- Author(s)
  Koji Miyagi, Mizuki Asaoka, Rena Nishikubo, Yasutaka Kitagawa, Masayoshi Nakano
- Organizer
  15th International conference on molecule-based magnets (ICMM2016)
- Place of Presentation
  仙台国際センター（宮城県・仙台市）
- Year and Date
  2016-09-05
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Theoretical study on the relationships between molecularmagnetic property and electron conductivity of tri-nickel(II) complex2016
- Author(s)
  Yasutaka Kitagawa, Taku Takebayashi, Mizuki Asaoka, Koji Miyagi, Rena Teramoto, Yasuteru Shigeta, Masayoshi Nakano
- Organizer
  15th International conference on molecule-based magnets (ICMM2016)
- Place of Presentation
  仙台国際センター（宮城県・仙台市）
- Year and Date
  2016-09-06
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] 幾何構造が誘起する分子スイッチの可能性2016
- Author(s)
  北河康隆, 竹林拓, 浅岡瑞稀, 宮城公磁, 西久保玲奈, 中野雅由
- Organizer
  日本化学会第96春季年会, 特別企画講演
- Place of Presentation
  同志社大学京田辺キャンパス
- Year and Date
  2016-03-24
- Invited
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Theoretical study on triplet (T1) state of bis(dipyrrinato)zinc(II) complexes2016
- Author(s)
  Mizuki Asaoka, Rena Nishikubo, Koji Miyagi, Yasutaka Kitagawa, Masayoshi Nakano
- Organizer
  15th International conference on molecule-based magnets (ICMM2016)
- Place of Presentation
  仙台国際センター（宮城県・仙台市）
- Year and Date
  2016-09-05
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Theoretical Study on Magnetic Properties of Cyanide-Bridged Fe-Co Complex2016
- Author(s)
  Yasutaka Kitagawa, Mizuki Asaoka, Koji Miyagi, Rena Nishikubo, Masayoshi Nakano
- Organizer
  Joint Seminar of Japan - F.R.S.-FNRS Research Cooperative Program:”Quantum chemical design of open-shell nonlinear optical materials”
- Place of Presentation
  The University of Namur, Belgium
- Year and Date
  2016-03-04
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] 金属ナノクラスターの構造と電子状態：量子化学計算によるアプローチ2016
- Author(s)
  北河康隆, 浅岡瑞稀, 奥村光隆, 中野雅由
- Organizer
  第118回触媒討論会
- Place of Presentation
  岩手大学（岩手県・盛岡市）
- Year and Date
  2016-09-21
- Invited
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Electronic structure and magnetic interaction of terbium(III) phthalocyanine (Pc) double-decker complex on metal surface2016
- Author(s)
  Yasutaka KITAGAWA, Mizuki ASAOKA, Koji MIYAGI, Rena TERAMOTO, Yoshiki NATORI, Keiichi KATOH, Masahiro YAMASHITA, Masayoshi NAKANO
- Organizer
  第66回錯体化学討論会
- Place of Presentation
  福岡大学（福岡県・福岡市）
- Year and Date
  2016-09-11
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] DFT study on electronic structure and magnetic interaction of cyanide-bridged Fe-Co complex2015
- Author(s)
  Y. Kitagawa, M. Asaoka, K. Miyagi, R. Nishikubo, T. Takebayashi, M. Nakano
- Organizer
  The 9th Japanese-Russian Workshop on Open Shell Compounds and Molecular Spin Devices
- Place of Presentation
  淡路夢舞台（兵庫県・淡路市）
- Year and Date
  2015-11-08
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Theoretical study on photoabsorption properties of unsubstituted boron-dipyrromethene (BODIPY)2015
- Author(s)
  Mizuki Asaoka, Koji Miyagi, Taku Takebayashi, Yasutaka Kitagawa, Masayoshi Nakano
- Organizer
  Pacifichem2015
- Place of Presentation
  Hawaii Convention Center, U.S.A
- Year and Date
  2015-12-15
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] DFT study on electronic structure and magnetic interaction of cyanide-bridged Fe-Co complex2015
- Author(s)
  Yasutaka Kitagawa, Mizuki Asaoka, Koji Miyagi, Rena Nishikubo, Taku Takebayashi and Masayoshi Nakano
- Organizer
  The 9th Japanese-Russian Workshop on Open Shell Compounds and Molecular Spin Devices
- Place of Presentation
  Awaji Yumebutai International Conference Center
- Year and Date
  2015-11-08
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] ピラゾール架橋2核銅(II)錯体の架橋配位子と磁気的相互作用に関する理論的研究2015
- Author(s)
  宮城公磁, 浅岡瑞稀, 竹林拓, 北河康隆, 中野雅由
- Organizer
  錯体化学会第65回討論会
- Place of Presentation
  奈良女子大学
- Year and Date
  2015-09-21
- Data Source
  KAKENHI-PROJECT-15KT0143
[Presentation] Theoretical study on electron conductivities of one-dimensional Ni complexes: Ferromagnetic and anti-ferromagnetic state dependences2015
- Author(s)
  Yasutaka Kitagawa, Taku Takebayashi, Yasuteru Shigeta, Masayoshi Nakano
- Organizer
  The 15th International Congress of Quantum Chemistry (ICQC)
- Place of Presentation
  Tsinghua University, Beijing, China
- Year and Date
  2015-06-08
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Theoretical study on electron conductivities of 1D nickel(II) complexes2015
- Author(s)
  Yasutaka Kitagawa, Taku Takebayashi, Mizuki Asaoka, Koji Miyagi, Yasuteru Shigeta, Masayoshi Nakano
- Organizer
  Pacifichem2015
- Place of Presentation
  Hawaii Convention Center, U.S.A
- Year and Date
  2015-12-15
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] A possibility of molecular switch by external field - DFT studies on one-dimensional metal complex and oligoacenes -2015
- Author(s)
  Yasutaka Kitagawa, Taku Takebayashi, Masayoshi Nakano
- Organizer
  International workshop on Topology/Geometry-driven Electron Systems toward New Horizon of Functional Materials
- Place of Presentation
  Nagoya Univ., Japan
- Year and Date
  2015-12-12
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] DFT study on electronic structure and magnetic interaction of cyanide-bridged Fe-Co complex2015
- Author(s)
  Yasutaka Kitagawa, Mizuki Asaoka, Koji Miyagi, Rena Nishikubo, Taku Takebayashi and Masayoshi Nakano
- Organizer
  The 9th Japanese-Russian Workshop on Open Shell Compounds and Molecular Spin Devices
- Place of Presentation
  Awaji Yumebutai International Conference Center, Japan
- Year and Date
  2015-11-08
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] DFT study on the structure and electronic structure of double-decker phthalocyaninato-Tb(III) complex2014
- Author(s)
  Y. Kitagawa
- Organizer
  Vietnam Malaysia International Chemical Congress
- Place of Presentation
  Hanoi,Vietnum
- Year and Date
  2014-11-08
- Invited
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Theoretical Study on Electron Conductivities of One-Dimensional Nickel(II) Complexes2014
- Author(s)
  Yasutaka Kitagawa, Taku Takebayashi, Yasuteru Shigeta, Masayoshi Nakano
- Organizer
  European Seminar on Computational Methods in Quantum Chemistry 2014
- Place of Presentation
  Houffalize, Belgium
- Year and Date
  2014-09-13
- Invited
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] TbPc2錯体におけるf-π軌道間の磁気的相互作用に関する理論的研究2014
- Author(s)
  北河康隆,倉橋裕幸,加藤恵一,川上貴資,山中秀介,山下正廣,奥村光隆,中野雅由
- Organizer
  第８回分子科学討論会
- Place of Presentation
  広島大学
- Year and Date
  2014-09-21
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Geometric and Electronic Structure of TbPc2 Complex: A DFT Study2014
- Author(s)
  Y. Kitagawa
- Organizer
  International Symposium on Interactive Materials Science Cadet Program
- Place of Presentation
  Osaka
- Year and Date
  2014-11-19
- Invited
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Electron conductivity of open-shell metal complexes2014
- Author(s)
  Yasutaka Kitagawa, Taku Takebayashi, Yasuteru Shigeta, Masayoshi Nakano
- Organizer
  錯体化学会第６４回討論会
- Place of Presentation
  中央大学
- Year and Date
  2014-09-18
- Invited
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] Theoretical studies of electron conductivities on one-dimensional Ni complexes2014
- Author(s)
  Yasutaka Kitagawa, Taku Takebayashi, Yasuteru Shigeta, Mitsutaka Okumura, Masayoshi Nakano
- Organizer
  International Conference on Organometallic Chemistry 2014
- Place of Presentation
  Sapporo, Japan
- Year and Date
  2014-07-15
- Data Source
  KAKENHI-PROJECT-26410093
[Presentation] 一次元多核金属錯体の電子状態・電極構造・電気伝導性の関係に関する理論的研究2013
- Author(s)
  北河康隆
- Organizer
  錯体化学会第６３回討論会
- Place of Presentation
  琉球大学
- Data Source
  KAKENHI-PUBLICLY-24108721
[Presentation] Structure of active site in oxyhemocyanin:Comparative studies of BS and AP DFT methods2013
- Author(s)
  Y. Kitagawa
- Organizer
  Interna'onal Symposium of Homogeneous Chemical Reac'vity
- Place of Presentation
  茨城大学
- Invited
- Data Source
  KAKENHI-PUBLICLY-24108721
[Presentation] Theoretical studies of molecular structures and magnetic properties on polynuclear metal complexes2013
- Author(s)
  Y. Kitagawa
- Organizer
  5th JCS International Symposium on Theoretical Chemistry
- Place of Presentation
  東大寺総合文化センター
- Invited
- Data Source
  KAKENHI-PUBLICLY-24108721
[Presentation] CuM錯体の有効交換積分値における汎関数および基底関数依存性2013
- Author(s)
  北河康隆
- Organizer
  第16 回理論化学討論会
- Place of Presentation
  福岡市健康づくりサポートセンター
- Data Source
  KAKENHI-PUBLICLY-24108721
[Presentation] 量子化学計算に基づいた金属錯体の光機能創出に向けて～構造・電子状態・光物性の関係を中心として～2012
- Author(s)
  北河康隆
- Organizer
  錯体化学討論会
- Place of Presentation
  富山大学
- Year and Date
  2012-09-21
- Invited
- Data Source
  KAKENHI-PUBLICLY-24108721
[Presentation] A relation between a molecular electron conductance and a structure of electrodes by DFT calculations2012
- Author(s)
  Y. Kitagawa, T. Matsui, Y. Shigeta, N. Yasuda, H. Hatake, T. Kawakami, S. Yamanaka, M. Okumura
- Organizer
  Gold2012 post conference
- Place of Presentation
  Kyoto, Japan
- Data Source
  KAKENHI-PUBLICLY-24108721
[Presentation] 量子化学計算に基づいた電子輸送機構解明への挑戦～1次元錯体の単分子電気伝導と蛋白質の電子伝達～2012
- Author(s)
  北河康隆
- Organizer
  第5回東北大学G-COE研究会
- Place of Presentation
  東北大学理学部,宮城県(招待講演)
- Year and Date
  2012-01-20
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] Which DFT is suitable for calculations of magnetic property and molecular geometry on di-chromium(II) complex ?2012
- Author(s)
  Y. Kitagawa
- Organizer
  17th Malaysian Chemical Congress
- Place of Presentation
  Kuala Lumpur, Malaysia
- Year and Date
  2012-10-15
- Invited
- Data Source
  KAKENHI-PUBLICLY-24108721
[Presentation] Cr(II)二核錯体のhybrid DFT計算におけるHF項の混合割合と汎関数の評価2012
- Author(s)
  北河康隆・松井亨・宋鍾元・畑ヶ宇宙・安田奈都美・川上貴資・山中秀介・奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  東京大学
- Year and Date
  2012-09-18
- Data Source
  KAKENHI-PUBLICLY-24108721
[Presentation] DFT for calculations of di-chromium(II) complex2012
- Author(s)
  Y. Kitagawa
- Organizer
  Cambodian and Malaysian Chemical Congress
- Place of Presentation
  Siem Reap, Cambodia
- Year and Date
  2012-10-19
- Invited
- Data Source
  KAKENHI-PUBLICLY-24108721
[Presentation] ハイブリッドDFT法におけるHF交換項の混合割合と有効交換積分値2012
- Author(s)
  北河康隆・安田奈都美・畑ヶ宇宙・松井亨・川上貴資・山中秀介・奥村光隆
- Organizer
  理論化学討論会
- Place of Presentation
  仙台
- Year and Date
  2012-05-24
- Data Source
  KAKENHI-PUBLICLY-24108721
[Presentation] DFT studies of weak magnetic interactions between oxovanadiums in (VO)n magnetic rings2012
- Author(s)
  Y. Kitagawa, N. Yasuda, H. Hatake, T. Matsui, T. Kawakami, S. Yamanaka, M. Nihei, H. Oshio, M. Okumura and K. Yamaguchi
- Organizer
  13th International Conference on Molecule-based Magnet
- Place of Presentation
  Orland, Florida, USA
- Year and Date
  2012-10-07
- Data Source
  KAKENHI-PUBLICLY-24108721
[Presentation] Two-layer QM/QM' calculations for a geometry optimization of large biradical systems2011
- Author(s)
  Y.Kitagawa
- Organizer
  XVIth International Workshop on Quantum Systems in Chemistry and Physics
- Place of Presentation
  石川県立美術館,金沢,石川県(招待講演)
- Year and Date
  2011-09-15
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] 一次元Ni多核錯体の電気伝導性に関する理論的研究2011
- Author(s)
  北河康隆
- Organizer
  錯体化学会第61回討論会
- Place of Presentation
  岡山理科大学,岡山県
- Year and Date
  2011-09-17
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] 近似スピン射影法とスピン制限法の併用による2核錯体の構造最適化2011
- Author(s)
  北河康隆
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター,北海道
- Year and Date
  2011-09-20
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] DFT calculations of exchange integral (J) values for (VO)6 and (VO)7 ring complexes2011
- Author(s)
  Y.Kitagawa
- Organizer
  ICC-IMR Workshop on Development of Functionalized Molecule-based Magnetic Materials
- Place of Presentation
  金属材料研究所国際共同研究センター,東北大学,宮城県(招待講演)
- Year and Date
  2011-09-13
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] 一次元Ni3核および5核錯体の磁性と伝導性2011
- Author(s)
  北河康隆
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学創立五十周年記念館,岡山県
- Year and Date
  2011-05-14
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] Combination of spin-restricted and spin-projected calculations for a geometry optimization of large biradical systems2011
- Author(s)
  Y.Kitagawa
- Organizer
  The 7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Waseda University, Tokyo, Japan
- Year and Date
  2011-09-04
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] Theoretical Study of Intra- and Inter-Chain Magnetic Interactions in [Ni(chxn)_2Br]Br_22010
- Author(s)
  Y.Kitagawa
- Organizer
  International Conference on Molecule-Based Magnets
- Place of Presentation
  Beijin, China(ポスター発表)
- Year and Date
  2010-10-10
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] 近似スピン射影post-UHF法の1,3-双極子付加環化反応への適用2010
- Author(s)
  斎藤徹、北河康隆、奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  大阪大学
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 弾性散乱グリーン関数法による電気伝導計算の開殻系へ応用2010
- Author(s)
  中西康之、北河康隆、奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  大阪大学
- Year and Date
  2010-09-15
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Spin-projected energy derivatives in combination with two-layer method for large biradical systems2010
- Author(s)
  Y.Kitagawa
- Organizer
  Pacifichem2010
- Place of Presentation
  Hawaii Convention Center, Hawaii(USA)(ポスター発表)
- Year and Date
  2010-12-17
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] HiPIP活性中心の電子状態と水素結合の効果-量子化学計算からのアプローチ2010
- Author(s)
  北河康隆
- Organizer
  蛋白研セミナー
- Place of Presentation
  大阪大学(招待講演)
- Year and Date
  2010-10-07
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] HiPIP活性中心周辺の個々の水素結合が活性中心の電子状態に及ぼす影響2010
- Author(s)
  北河康隆
- Organizer
  理論化学討論会
- Place of Presentation
  北海道大学(口頭発表)
- Year and Date
  2010-05-24
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] The broken-symmetry and the spin projection methods for large singlet biradical systems (招待講演)2010
- Author(s)
  Y.Kitagawa
- Organizer
  日本化学会第90春季年会・アジア国際シンポジウム(理論化学・情報化学・計算化学ディビジョン)
- Place of Presentation
  近畿大学本部キャンパス
- Year and Date
  2010-03-28
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] HiPIP活性中心の電子状態と水素結合の効果-量子化学計算からのアプローチ-2010
- Author(s)
  北河康隆
- Organizer
  蛋白研セミナー
- Place of Presentation
  大阪大学(招待講演)
- Year and Date
  2010-10-06
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] Theoretical study of electronic structures, magnetic interactions and electron conductivities of 1D-chain Ni complexes2010
- Author(s)
  Y.Kitagawa
- Organizer
  The 60th JSCC Symposium and the 60th Anniversary Conference on Coordination Chemistry in OSAKA
- Place of Presentation
  大阪国際交流センター(招待講演)
- Year and Date
  2010-09-27
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Theoretical study of electronic structures, magnetic interactions and electron conductivities of 1D-chain Ni complexes2010
- Author(s)
  Y.Kitagawa
- Organizer
  The 60th JSCC Symposium and the 60th Anniversary Conference on Coordination Chemistry
- Place of Presentation
  大阪国際交流センター(招待講演)
- Year and Date
  2010-09-27
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] HiPIP活性中心の電子状態と水素結合の効果-量子化学からのアプローチ-2010
- Author(s)
  北河康隆
- Organizer
  蛋白研セミナー
- Place of Presentation
  大阪大学
- Year and Date
  2010-10-07
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] The broken-symmetry and the spin projection methods for large singlet biradical systems2010
- Author(s)
  Y.Kitagawa
- Organizer
  Asian International Symposium-Theoretical and Computational Chemistry
- Place of Presentation
  大阪・近畿大学
- Year and Date
  2010-03-28
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] The broken-symmetry and the spin projection methods for large singlet biradical systems2010
- Author(s)
  Y.Kitagawa
- Organizer
  Asian International Symposium-Theoretical and Computational Chemistry
- Place of Presentation
  大阪近畿大学
- Year and Date
  2010-03-28
- Data Source
  KAKENHI-PROJECT-20037048
[Presentation] Theoretical study of electronic structures, magnetic interactions and electron conductivities of 1D-chain Ni complexes2010
- Author(s)
  北河康隆
- Organizer
  The 60th JSCC Symposium and the 60th Anniversary Conference on Coordination Chemistry in OSAKA
- Place of Presentation
  大阪国際交流センター
- Year and Date
  2010-09-27
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] The broken-symmetry and the spin projection methods for large singlet biradical systems2010
- Author(s)
  Y. Kitagawa
- Organizer
  Asian International Symposium - Theoretical and Computational Chemistry(第90回春季年会)
- Place of Presentation
  近畿大学、日本
- Year and Date
  2010-03-28
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] 多核遷移金属錯体のためのQM/QM'法の開発2010
- Author(s)
  北河康隆
- Organizer
  分子科学討論会
- Place of Presentation
  大阪大学(ポスター発表)
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] Theoretical study of magnetic interactions in ringed complexes2010
- Author(s)
  Y.Kitagawa
- Organizer
  Pacifichem2010
- Place of Presentation
  Hawaii Convention Center, Hawaii(USA)(ポスター発表)
- Year and Date
  2010-12-19
- Data Source
  KAKENHI-PUBLICLY-22108515
[Presentation] 多核遷移金属錯体のためのQM/QM法の開発2010
- Author(s)
  北河康隆
- Organizer
  分子科学会
- Place of Presentation
  大阪大学
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Vibrational frequency without Spin contamination error approximately spin projected force constant2009
- Author(s)
  北河康隆
- Organizer
  ICCMSE2009
- Place of Presentation
  ロドスパレスホテルギリシャ
- Year and Date
  2009-09-30
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Vibrational frequency without Spin Contamination Error -Approximately Spin Projected Force Constant-2009
- Author(s)
  Y. Kitagawa
- Organizer
  ICCMSE2009
- Place of Presentation
  Rodos Island, Greece
- Year and Date
  2009-09-30
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] 近似スピン射影法に基づいたエネルギーの2階微分とビラジカル2原子分子の伸縮振動数(口頭発表)2009
- Author(s)
  北河康隆
- Organizer
  理論化学討論会
- Place of Presentation
  東京大学本郷キャンパス
- Year and Date
  2009-05-30
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] MX錯体の電子状態と磁気的相互作用に関する理論的研究(口頭発表)2009
- Author(s)
  北河康隆
- Organizer
  錯体化学討論会
- Place of Presentation
  長崎大学
- Year and Date
  2009-09-26
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Spin Contamination Error of Broken-Symmetry Method on Singlet Biradical Molecules2009
- Author(s)
  北河康隆
- Organizer
  3rd Japanese Russian Workshop
- Place of Presentation
  ウェスティンホテル淡路
- Year and Date
  2009-11-17
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] MX錯体の電子状態と磁気的相互作用に関する理論的研究2009
- Author(s)
  Y.Kitagawa
- Organizer
  第59回錯体化学討論会
- Place of Presentation
  長崎長崎大学
- Year and Date
  2009-09-26
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] MX錯体の電子状態と磁気的相互作用に関する理論的研究2009
- Author(s)
  Y.Kitagawa
- Organizer
  第59回錯体化学討論会
- Place of Presentation
  長崎大学
- Year and Date
  2009-09-26
- Data Source
  KAKENHI-PROJECT-20037048
[Presentation] MX 錯体の電子状態と磁気的相互作用に関する理論的研究2009
- Author(s)
  北河康隆
- Organizer
  第59回作田医化学討論会
- Place of Presentation
  長崎
- Year and Date
  2009-09-26
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Spin Contamination Error of Broken-Symmetry Method on Singlet Biradical Molecules (招待講演)2009
- Author(s)
  Y.Kitagawa
- Organizer
  The 3rd Japanese-Russian Workshop on Open Shell Compounds and Molecular Spin Devices
- Place of Presentation
  淡路夢舞台国際会議場(兵庫)
- Year and Date
  2009-11-17
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Spin Contamination Error of Broken-Symmetry Method on Singlet Biradical Molecules2009
- Author(s)
  Y.Kitagawa
- Organizer
  3^<rd> Japanese-Russian Workshop
- Place of Presentation
  淡路島・淡路島舞台国際会議場
- Year and Date
  2009-11-17
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Vibrational frequency without Spin Contamination Error -Approximately Spin Projected Force Constant-2009
- Author(s)
  Y.Kitagawa
- Organizer
  ICCMSE2009
- Place of Presentation
  ギリシャ・ロードス
- Year and Date
  2009-09-30
- Data Source
  KAKENHI-PROJECT-20037048
[Presentation] Spin Contamination Error of Broken-Symmetry Method on Singlet Biradical Molecules2009
- Author(s)
  Y.Kitagawa
- Organizer
  3^<rd> Japanese-Russian Workshop
- Place of Presentation
  淡路島淡路夢舞台国際会議場
- Year and Date
  2009-11-17
- Data Source
  KAKENHI-PROJECT-20037048
[Presentation] MX錯体の電子状態と磁気的相互作用に関する理論的研究2009
- Author(s)
  北河康隆
- Organizer
  第59回錯体討論会
- Place of Presentation
  長崎大
- Year and Date
  2009-09-26
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Spin Contamination Error of Broken-Symmetry Method on Singlet Biradical Molecules2009
- Author(s)
  Y. Kitagawa
- Organizer
  The 3rd Japanese-Russian Workshop on Open Shell Compounds and Molecular Spin Devices
- Place of Presentation
  淡路夢舞台国際会議場、日本
- Year and Date
  2009-11-17
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Vibrational frequency without Spin Contamination Error -Approximately Spin Projected Force Constant- (招待講演)2009
- Author(s)
  Y.Kitagawa
- Organizer
  8^<th> International Conference of Computational Methods in Science and Engineering (ICCMSE2010)
- Place of Presentation
  Rhodes Island, Greece
- Year and Date
  2009-09-30
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] 近似スピン射影法に基づいた1重項ビラジカル分子の分子振動計算(ポスター発表)2009
- Author(s)
  北河康隆
- Organizer
  分子科学討論会
- Place of Presentation
  名古屋大学
- Year and Date
  2009-09-24
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Vibrational frequency without Spin Contamination Error-Approximately Spin Projected Force Constant-2009
- Author(s)
  Y.Kitagawa
- Organizer
  ICCMSE2009
- Place of Presentation
  ギリシャ・ロードス
- Year and Date
  2009-09-30
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Theoretical Studies of Effects on Hydrogen Bonds Attached to Cysteine Ligands of 4Fe-4S Clusters2009
- Author(s)
  Y. Kitagawa
- Organizer
  48^<th> Sanibel Symposium
- Place of Presentation
  University of British Columbia, Vancouver, Canada
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Theoretical analyses of exchange coupling (J) in one-dimensional (1-D) di- and poly-metal complexes(招待講演)2008
- Author(s)
  Y. Kitagawa
- Organizer
  Minisymposium on Theoretical Approach of Metal Complexes
- Place of Presentation
  National Taiwan University, Taiwan
- Year and Date
  2008-06-24
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Theoretical analyses of exchange coupling (J) in one-dimensional (1- D) di- and poly-metal complexes2008
- Author(s)
  Y. Kitagawa
- Organizer
  Minisymposium on Theoretical Approach of Metal Complexes
- Place of Presentation
  Taiwan National University, Taiwan
- Year and Date
  2008-06-24
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Second Derivative of Approximately Spin-Projected Energy (AP-hessian) for Diatomic Singlet Diradicals2008
- Author(s)
  Y. Kitagawa, T. Saito, Y. Nakanishi, M. Shoji, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
- Organizer
  49^<th> Sanibel symposium
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] Theoretical studies on electronic structures and magnetic interactions of Pt2(pop)4X (X=ClBr) complexes2008
- Author(s)
  Y. Kitagawa
- Organizer
  ICMM2008
- Place of Presentation
  フィレンツェ
- Year and Date
  2008-09-22
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 生体内4Fe-4Sクラスターの機能への水素結合の効果(招待講演)2008
- Author(s)
  北河康隆
- Organizer
  触媒学会コンピュータ利用セッション討論会
- Place of Presentation
  大阪大学
- Year and Date
  2008-12-19
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] 非制限計算法でのビラジカル系の構造最適化におけるスピン混入誤差の影響2008
- Author(s)
  北河康隆
- Organizer
  第二回分子科学討論会
- Place of Presentation
  福岡
- Year and Date
  2008-09-24
- Data Source
  KAKENHI-PROJECT-20038036
[Presentation] Theoretical studies of Effects on Hydrogen Bonds Attached to Cysteine Ljgands of 4Fe-4S Clusters2008
- Author(s)
  Y. Kitagawa
- Organizer
  48th Sanibel Symposium
- Place of Presentation
  St. Simons Island, USA
- Year and Date
  2008-02-25
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] 4Fe-4Sクラスターの電子状態と水素結合の効果-第一原理計算からのアプローチ-2008
- Author(s)
  北河康隆
- Organizer
  生物物理学会シンポジウム「遷移金属の生物物理-若手研究者の挑戦」
- Place of Presentation
  福岡国際会議場
- Year and Date
  2008-12-03
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] 非制限計算法でのビラジカル系の構造最適化におけるスピン混入誤差の影響2008
- Author(s)
  北河康隆
- Organizer
  分子化学討論会
- Place of Presentation
  福岡
- Year and Date
  2008-09-25
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] BS DFT and BS HDFT studies on Cr-Cr sextuple bond from the viewpoint of electron correlation effects2008
- Author(s)
  Y. Kitagawa
- Organizer
  6th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI)
- Place of Presentation
  The King and Prince Beach & Golf Resort, GA, USA
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Theoretical Study of Magnetic Interaction between C_<60> Anion Radicals2008
- Author(s)
  Y. Kitagawa
- Organizer
  11th International Congress on Molecule-based Magnets (ICNN)
- Place of Presentation
  Convitto della Calza, Florence, Italy
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Theoretical Studies on Electronic Structures and Magnetic Interactions of K_4[Pt_2(pop)_4X]・2H_2O (X=Cl, Br) Complexes2008
- Author(s)
  Y. Kitagawa
- Organizer
  11th International Congress on Molecule-based Magnets (ICNN)
- Place of Presentation
  Convitto della Calza, Florence, Italy
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] 4Fe-4Sクラスターの電子状態と水素結合の効果-第一原理計算からのアプローチ-(招待講演)2008
- Author(s)
  北河康隆
- Organizer
  第46回生物物理年会
- Place of Presentation
  福岡国際会議場
- Year and Date
  2008-12-03
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] 生体内4Fe-4Sクラスターの機能への水素結合の効果2008
- Author(s)
  北河康隆
- Organizer
  触媒学会コンピュータ利用セッション討論会
- Place of Presentation
  大阪大学
- Year and Date
  2008-12-19
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] 生体内4Fe-4Sクラスターの機能への水素結合の効果2008
- Author(s)
  北河康隆
- Organizer
  第11回理論化学討論会
- Place of Presentation
  大阪大学
- Year and Date
  2008-12-19
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Theoretical study of magnetic interaction between C60 anion and radical dimers2008
- Author(s)
  Y. Kitagawa
- Organizer
  ICMM2008
- Place of Presentation
  フィレンツェ
- Year and Date
  2008-09-23
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins2008
- Author(s)
  T. Saito, Y. Nakanishi, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Organizer
  49^<th> Sanibel symposium
- Year and Date
  2008-03-01
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] Geometry Optimization without Spin Contamination Error - Approximately Spin Projected Optimization Method -2007
- Author(s)
  Y. Kitagawa
- Organizer
  ICCMSE2007
- Place of Presentation
  Coruf, Greece
- Year and Date
  2007-09-25
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Geometry Optimization without Spin Contamination Error・Approximately Spin Proiected Optimization Method2007
- Author(s)
  Y. Kitagawa
- Organizer
  International Conference of Compntational Methods in Scienee and Engineering (ICCMSE2007)
- Place of Presentation
  Corfu, Greece
- Year and Date
  2007-09-25
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Theoretical Studies on Structures and Magnetic Interactions of Polynuclear (Polyradical) Systems2007
- Author(s)
  Y. Kitagawa
- Organizer
  Special Chemistry Seminar
- Place of Presentation
  UCLA, USA
- Year and Date
  2007-11-02
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Geometry Optimization without Spin Contamination Error-Approximately Spin Projected Optimization Method-2007
- Author(s)
  Y, Kitagawa
- Organizer
  ICCMSE 2007
- Place of Presentation
  ギリシャ
- Year and Date
  2007-09-27
- Data Source
  KAKENHI-PROJECT-19029028
[Presentation] Theoretical Studies on a Relation among structures, Electronic Structures and Physical Properties in Pt_2(dta)_4l complex2007
- Author(s)
  Y. Kitagawa
- Organizer
  1st Asian Conference on Coordination Chemistry (1st ACCC)
- Place of Presentation
  Okazaki Japan.
- Year and Date
  2007-08-01
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] 近似スピン射影構造最適化法を用いたジラジカル分子の構造最適化2007
- Author(s)
  北河康隆
- Organizer
  第1回分子科学討論会2007
- Place of Presentation
  東北大学
- Year and Date
  2007-09-17
- Data Source
  KAKENHI-PROJECT-19750046
[Presentation] Electric structure and reactivity of multicenter manganese oxides in the photosynthesis II systems2006
- Author(s)
  K. Yamaguchi, H. Isobe, S. Yamanaka, K. Nakata, R. Takeda, M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura
- Organizer
  ICQC
- Place of Presentation
  Kyoto
- Year and Date
  2006-05-25
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] Theoretical study of single-molecule conductivity of polyacenes; Effects of the spin polarization
- Author(s)
  Taku Takebayashi, Yasutaka Kitagawa, Yasuteru Shigeta, Mitsutaka Okumura, Masayoshi Nakano
- Organizer
  Joint Winter School & Workshop for Interdisciplinary Research on Material Science of JLU Giessen and Osaka University
- Place of Presentation
  Germany, Giessen, JLU Giessen
- Year and Date
  2014-12-08 – 2014-12-12
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] ポリアセンの開殻性と単分子伝導性の相関についての理論的研究
- Author(s)
  竹林拓, 重田育照, 北河康隆, 奥村光隆, 中野雅由
- Organizer
  第8回分子科学討論会2014東広島
- Place of Presentation
  日本, 広島, 広島大学東広島キャンパス
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] ポリアセンの単分子伝導に対するスピン分極効果の理論研究
- Author(s)
  竹林拓, 北河康隆, 重田育照, 奥村光隆, 中野雅由
- Organizer
  日本化学会第95春季年会
- Place of Presentation
  日本, 船橋, 日本大学
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Theoretical study on electron conductivities of one-dimensional Nickel(II) complexes
- Author(s)
  Yasutaka Kitagawa, Taku Takebayashi, Yasuteru Shigeta, Masayoshi Nakano
- Organizer
  16th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC XVI) 2014
- Place of Presentation
  Belgium, Houffalize, Domaine Ol Fosse d’Outh
- Year and Date
  2014-09-13 – 2014-09-16
- Invited
- Data Source
  KAKENHI-PLANNED-26107004

1. KAWAKAMI Takashi (30321748)

# of Collaborated Projects: 9 results

# of Collaborated Products: 54 results
2. OKUMURA Mitsutaka (40356712)

# of Collaborated Projects: 8 results

# of Collaborated Products: 46 results
3. YAMANAKA Syuusuke (10324865)

# of Collaborated Projects: 3 results

# of Collaborated Products: 22 results
4. YAMAGUCHI Kizashi (80029537)

# of Collaborated Projects: 3 results

# of Collaborated Products: 40 results
5. NAKANO Masayoshi

# of Collaborated Projects: 3 results

# of Collaborated Products: 54 results
6. NAGAO Hidemi (30291892)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
7. 岸亮平 (90452408)

# of Collaborated Projects: 2 results

# of Collaborated Products: 146 results
8. ASAOKA Mizuki

# of Collaborated Projects: 2 results

# of Collaborated Products: 26 results
9. MIYAGI Koji

# of Collaborated Projects: 2 results

# of Collaborated Products: 21 results
10. TERAMOTO Rena

# of Collaborated Projects: 2 results

# of Collaborated Products: 11 results
11. NATORI Yoshiki

# of Collaborated Projects: 2 results

# of Collaborated Products: 13 results
12. KAMIYA Nobuo (60152865)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
13. SHEN Kenjin (60261161)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
14. NAKAMURA Haruki (80134485)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
15. Yasuteru Shigeta (80376483)

# of Collaborated Projects: 1 results

# of Collaborated Products: 6 results
16. Kasamatsu Yoshitaka (70435593)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
17. 齋藤徹 (80747494)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
18. 鎌田賢司 (90356816)

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
19. 久保孝史 (60324745)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
20. 多田幸平 (70805621)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
21. AOKI Shogo

# of Collaborated Projects: 1 results

# of Collaborated Products: 7 results
22. ERA Iori

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
23. TADA Hayato

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
24. MIZOKURO Toshiko

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
25. FUJIMOTO Kazuhiro

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
26. MATSUOKA Hideto

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
27. NAKAJIMA Takayuki

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
28. SAKAMOTO Ryouta

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
29. KOSAKA Wataru

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
30. 鷹野優

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
31. 片岡祐介

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
32. 宮坂等

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results
33. 稲葉章

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
34. 西原寛

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
35. 下山祥弘

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
36. 羽場宏光

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
37. 満身稔

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
38. BAKER MICHAELLLOYD

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
39. BAKER Michael Lloyd

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
40. 兒玉拓也

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Kitagawa Yasutaka 北河 康隆

KITAGAWA Yasutaka 北河 康隆

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In silico design of innovative functional materials bearing bistability based on d-pi electron hybrid systemsPrincipal Investigator

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Theoretical design of single molecule transistor using metal complexes with open-shell electronic statesPrincipal Investigator

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Deepening of biradical transition state calculation method and elucidation of reaction mechanism in real molecule systemsPrincipal Investigator

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Theoretical design of molecular devices using metal complexes and theoretical prediction of their properties by quantum chemical calculationsPrincipal Investigator

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量子化学計算に基づいた多核金属錯体による分子素子設計指針の構築と物性予測Principal Investigator

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量子化学計算による多核金属錯体の物性発現機構の解明と分子素子設計への展開Principal Investigator

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Kitagawa Yasutaka 北河康隆

KITAGAWA Yasutaka 北河康隆

[Book] 錯体化学選書１０　金属錯体の量子・計算化学2014