• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

HADA Masahiko  波田 雅彦

ORCIDConnect your ORCID iD *help
… Alternative Names

Hada Masahiko  波田 雅彦

Less
Researcher Number 20228480
Other IDs
Affiliation (Current) 2025: 京都府立大学, 生命環境科学研究科, 特任教授
Affiliation (based on the past Project Information) *help 2023: 京都府立大学, 生命環境科学研究科, 特任教授
2020 – 2022: 東京都立大学, 理学研究科, 教授
2021: 東京都立大学, 理学(系)研究科(研究院), 教授
2017 – 2019: 首都大学東京, 理学研究科, 教授
2014 – 2016: 首都大学東京, 理工学研究科, 教授 … More
2012: 首都大学東京, 大学院・理工学研究科, 教授
2008 – 2012: Tokyo Metropolitan University, 理工学研究科, 教授
2007: Tokyo Metropolitan University, 大学院・理工学研究科, 教授
2005 – 2006: Tokyo Metropolitan University, Chemistry, Professor, 理工学研究科, 教授
2005: 首都大学東京, 都市教養学部理工学系, 教授
2002 – 2005: 東京都立大学, 理学研究科, 教授
1998 – 2001: 京都大学, 工学研究科, 助教授
1998: 京大, 工学(系)研究科, 助教授
1997: 京都大学, 大学院・工学研究科, 助教授
1995 – 1996: Graduate School of Engineering, Kyoto University Associate Professor, 工学研究科, 助教授
1991 – 1994: 京都大学, 工学部, 助手 Less
Review Section/Research Field
Principal Investigator
Physical chemistry / Basic Section 32010:Fundamental physical chemistry-related / Medium-sized Section 32:Physical chemistry, functional solid state chemistry, and related fields / Science and Engineering / Physical chemistry
Except Principal Investigator
Physical chemistry / Inorganic chemistry / Basic Section 31010:Nuclear engineering-related / Chemistry / 工業物理化学・複合材料
Keywords
Principal Investigator
NMR / 相対論効果 / 相対論的量子化学 / 磁気物性 / 励起状態 / 核磁気共鳴 / 電子相関 / 量子化学 / 核磁気遮蔽定数 / 金属錯体 … More / 磁気遮蔽定数 / NMR化学シフト / 磁場 / 電子状態理論 / 核体積効果 / 相対論補正 / 分子物性 / 計算科学 / 重原子化合物 / 化学シフト / 相対論的効果 / 反応経路解析 / π電子系クラスター / 分子軌道法 / SAC-CI法 / 金属クラスター / Spin-Hamiltonian / 単分子磁石 / 化学反応解析 / 分子物性の解析 / NPO / 自然摂動軌道 / 核の永久双極子モーメント / CP対称性非保存 / 原子核サイズ / QED効果 / 遷移金属錯体 / CP対称性破れ / 核シッフモーメント / 相対論CCSD / シッフモーメント / 無限次DK / ゼロ磁場分裂 / 同位体分別 / 電子EDM / 分子磁性 / QED / 電磁気物性 / QED補正 / 電子の電気双極子モーメント / Heme / GUHF Method / Infinite-Order FW Method / Magnetic Circular Dichroism / Relativistic Effect / Molecular Magnetizability / Nuclear Magnetic Shielding Tensor / Dirac Method / 常磁性シフト / ポルフィリン化合物 / 基底関数 / 水銀 / 励起状態規定 / 生体酵素モデル錯体 / ジカルコゲン / 旋光強度 / CDスペクトル / 無限次FW / 磁気化学 / ヘム / GUHF法 / 無限次FW法 / 磁気円二色性 / 分子磁化率 / Dirac法 / スピン密度 / GUHF / 磁束密度 / 電子スピン密度 / ランタノイド錯体 / 多配置理論 / 多電子DKH法 / モデル空間モンテカルロ法 / 相対論的多配置SCF法 / 相対論的F12法 / 密度行列繰り込み群 / 統合電子状態理論 / 宇宙化学 / 同位体分別反応 / SO分裂 / SAC-CI / 冷却分子 / Plumbole / 芳香族性 / 2成分ハミルトニアン / エネルギー勾配法 / Dirac-Fock-Coulomb / スピン-軌道相互作用 / 2電子項 / 無限次Douglas-Kroll変換 / 相対論 / 文献収集 / 非経験的計算 / 文献検索 / データーベース / 理論化学 / QCLDB II / QCDB / 自動収集システム / 文献データベース / 文献収集活動 / QCLDB / システム開発 / 収集・査読 / 計算化学 / 文献データーベース / 無限次FW変換 / 高次相対論項 / 超重原子 / ハロゲン化けい素 / ハロゲン依存性 / スピン一軌道相互作用 / 光解離反応 / SAC / 触媒反応 / 金属表面反応 … More
Except Principal Investigator
SAC / Dipped Adcluster Model / 量子化学 / SAC-CI法 / Quantum Chemistry / 触媒反応 / 反応性 / ヘム / 相対論的量子化学 / 巨大分子系 / 多配置摂動論 / 密度行列繰り込み群法 / 多参照摂動論 / 相対論的電子相関プログラム / 電子状態 / 相対論 / CASPT2 / アクチノイド化合物 / 電子構造 / 酸化反応 / 不斉 / 次亜塩素酸 / 反応中間体 / 酵素反応 / chlorination / oxidation / chloride / myeloperoxidase / chloroperoxidase / hypochlorite / salen / heme / direct determination of density matrix / reactions on surface / magnetic quantum chemistry / relativistic quantum chemistry / biological quantum chemistry / photosynthetic reaction / molecular excited states / exact wave function / 相対理論的量子化学 / 密度方程式 / 多電子系の厳密解 / 電子密度方程式 / 電子移動過程 / 解析的エネルギー微分法 / 密度行列の変分的解法 / 励起分子 / シュレディンガー方程式の厳密解 / 密度行列の直接決定法 / 表面反応 / 磁気量子化学 / 生物量子化学 / 光合成反応 / 励起分子の理論 / シュレディンガー方程式の一般的解法 / Acceleration / Vectorization / Porphirin / Excited state / Photosynthesis / SAC-Cl method / プログラム / 高速化 / ベクトル化 / ポルフィリン / 励起状態 / 光合成 / Catalytic Reaction / STM / SERS / Photostimulated Desorption / SAC-CI Method / Surface Photochemistry / surface photochemistry / 非断熱遷移 / 光触媒反応 / 表面光化学反応 / 光分解反応 / SAC-Cl法 / STM(走査型トンネル顕微鏡) / SERS(表面増強ラマン散乱) / 光刺激脱離 / Dipped Adcluster Model(DAM) / 表面光化学 / SAC - CI method / Molcular orbital / Metal surface / Metal cluster / Metal oxide / Catalytic reaction / 解離吸着 / 光反応 / 固体表面 / 触媒作用 / 分子軌道法 / 金属表面 / 金属クラスター / 金属酸化物 / マンガンサレン錯 / エポキシ化反応 / 不斉選択性 / 電子吸引性効果 / ヨードソアレン / マンガン錯体 / 反応選択性 / 配位子効果 / サレン / オキソ錯体 / 遷移金属錯体 / 凝縮系 / 生命量子論 / 理論精密分光学 / シュレーディンガー方程式の厳密解 / 化学原理 Less
  • Research Projects

    (26 results)
  • Research Products

    (243 results)
  • Co-Researchers

    (49 People)
  •  自然摂動軌道による直観性と定量性を両立した化学反応解析法の構築と応用Principal Investigator

    • Principal Investigator
      波田 雅彦
    • Project Period (FY)
      2022 – 2024
    • Research Category
      Grant-in-Aid for Challenging Research (Exploratory)
    • Review Section
      Medium-sized Section 32:Physical chemistry, functional solid state chemistry, and related fields
    • Research Institution
      Kyoto Prefectural University
      Tokyo Metropolitan University
  •  Development of relativistic electron correlation method toward actinide compounds

    • Principal Investigator
      Abe Minori
    • Project Period (FY)
      2021 – 2023
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Review Section
      Basic Section 31010:Nuclear engineering-related
    • Research Institution
      Hiroshima University
  •  ランタノイド金属を含む低配位金属錯体から成る単一イオン磁石への計算化学的研究Principal Investigator

    • Principal Investigator
      波田 雅彦
    • Project Period (FY)
      2021 – 2022
    • Research Category
      Grant-in-Aid for JSPS Fellows
    • Review Section
      Basic Section 32010:Fundamental physical chemistry-related
    • Research Institution
      Tokyo Metropolitan University
  •  ランタノイド金属を含む低配位金属錯体から成る単一イオン磁石への計算化学的研究Principal Investigator

    • Principal Investigator
      波田 雅彦
    • Project Period (FY)
      2021 – 2022
    • Research Category
      Grant-in-Aid for JSPS Fellows
    • Review Section
      Basic Section 32010:Fundamental physical chemistry-related
    • Research Institution
      Tokyo Metropolitan University
  •  Electron shielding effects of nuclear Schiff moments: relativistic quantum-chemical calculationsPrincipal Investigator

    • Principal Investigator
      HADA Masahiko
    • Project Period (FY)
      2019 – 2023
    • Research Category
      Grant-in-Aid for Challenging Research (Exploratory)
    • Review Section
      Medium-sized Section 32:Physical chemistry, functional solid state chemistry, and related fields
    • Research Institution
      Kyoto Prefectural University
      Tokyo Metropolitan University
  •  Accurate quantum-chemical calculations of electro-magnetic molecular properties including electron-correlation and QEDPrincipal Investigator

    • Principal Investigator
      Hada Masahiko
    • Project Period (FY)
      2017 – 2019
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Tokyo Metropolitan University
  •  Quantum-chemical study on molecular properties in strong magnetic field of 1000TPrincipal Investigator

    • Principal Investigator
      Hada Masahiko
    • Project Period (FY)
      2014 – 2015
    • Research Category
      Grant-in-Aid for Challenging Exploratory Research
    • Research Field
      Physical chemistry
    • Research Institution
      Tokyo Metropolitan University
  •  Reactivity and Selectivity of Hypochlorite Adducts of Metal Complexes

    • Principal Investigator
      Fujii Hiroshi
    • Project Period (FY)
      2013 – 2016
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Inorganic chemistry
    • Research Institution
      Nara Women's University
      Okazaki Research Facilities, National Institutes of Natural Sciences
  •  Combined Electronic Structure Theory of Relativity, quasi-degeneracy, and Electron Correlation Oriented Towards Electric and Magnetic phenomena in moleculesPrincipal Investigator

    • Principal Investigator
      HADA Masahiko
    • Project Period (FY)
      2012
    • Research Category
      Grant-in-Aid for Challenging Exploratory Research
    • Research Field
      Physical chemistry
    • Research Institution
      Tokyo Metropolitan University
  •  Quantum-Chemical Study on Magnetic Molecular Properties andChemical Reactions in Excited States Based on the RelativisticSAC-CI TheoryPrincipal Investigator

    • Principal Investigator
      HADA Masahiko
    • Project Period (FY)
      2010 – 2012
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Tokyo Metropolitan University
  •  Molecular Mechanism Controlling Reactivity and Selectivity of High-Valent Oxo-Metal Complexes

    • Principal Investigator
      FUJII Hiroshi
    • Project Period (FY)
      2010 – 2012
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Inorganic chemistry
    • Research Institution
      National Institutes of Natural Sciences Okazaki Research Facilities
  •  Nuclear Volume Effects on Chemical ReactionsPrincipal Investigator

    • Principal Investigator
      HADA Masahiko
    • Project Period (FY)
      2010 – 2011
    • Research Category
      Grant-in-Aid for Challenging Exploratory Research
    • Research Field
      Physical chemistry
    • Research Institution
      Tokyo Metropolitan University
  •  精密な相対論的電子状態理論の開発:分子物性と励起状態への展開Principal Investigator

    • Principal Investigator
      波田 雅彦
    • Project Period (FY)
      2008 – 2009
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      Tokyo Metropolitan University
  •  無限次FW法による精密な相対論的電子状態理論の開発:分子物性と励起状態への展開Principal Investigator

    • Principal Investigator
      波田 雅彦
    • Project Period (FY)
      2007 – 2009
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      Tokyo Metropolitan University
  •  Spontaneous and Perpetual Development of a New Quantum-Chemistry Data Base SystemPrincipal Investigator

    • Principal Investigator
      HADA Masahiko
    • Project Period (FY)
      2007 – 2009
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Tokyo Metropolitan University
  •  量子的化学原理の深化と実現

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      2002 – 2006
    • Research Category
      Grant-in-Aid for Creative Scientific Research
    • Research Institution
      Kyoto University
  •  Four-Component Dirac-type Electron-Correlation Theory : Excited State Chemistry and Magnetic ChemistryPrincipal Investigator

    • Principal Investigator
      HADA Masahiko
    • Project Period (FY)
      2002 – 2005
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Tokyo Metropolitan University
  •  重い典型元素を含む化合物の電子構造:相対論的効果の重要性Principal Investigator

    • Principal Investigator
      波田 雅彦
    • Project Period (FY)
      1998
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas (A)
    • Research Institution
      Kyoto University
  •  分子物性および表面反応への相対論的量子化学の展開Principal Investigator

    • Principal Investigator
      波田 雅彦
    • Project Period (FY)
      1998
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Physical chemistry
    • Research Institution
      Kyoto University
  •  Construction and development of the future field of theoretical chemistry

    • Principal Investigator
      NAKATSUJI Hiroshi
    • Project Period (FY)
      1998 – 2001
    • Research Category
      Grant-in-Aid for Specially Promoted Research
    • Review Section
      Chemistry
    • Research Institution
      KYOTO UNIVERSITY
  •  重い典型元素を含む化合物のNMR化学シフト:相対論的効果の重要性Principal Investigator

    • Principal Investigator
      波田 雅彦
    • Project Period (FY)
      1997
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  金属と金属-π電子系クラスターの励起状態の構造と反応性に関する理論的研究Principal Investigator

    • Principal Investigator
      波田 雅彦
    • Project Period (FY)
      1996
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  金属とπ電子クラスターの励起状態の構造と反応性に関する理論的研究Principal Investigator

    • Principal Investigator
      波田 雅彦
    • Project Period (FY)
      1995
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  Development of the large scale computational program system based on the SAC-CI method

    • Principal Investigator
      NAKATSUJI Hiroshi
    • Project Period (FY)
      1995 – 1997
    • Research Category
      Grant-in-Aid for Scientific Research (A)
    • Research Field
      Physical chemistry
    • Research Institution
      KYOTO UNIVERSITY
  •  Theoretical study on the fundamental electronic process of the surface photochemistry

    • Principal Investigator
      NAKATSUJI Hiroshi
    • Project Period (FY)
      1993 – 1995
    • Research Category
      Grant-in-Aid for General Scientific Research (A)
    • Research Field
      Physical chemistry
    • Research Institution
      KYOTO UNIVERSITY
  •  Theoretical studies on the catalytic activities of metal and metal oxide surfaces and metal clusters

    • Principal Investigator
      NAKATUJI Hiroshi
    • Project Period (FY)
      1991 – 1992
    • Research Category
      Grant-in-Aid for General Scientific Research (B)
    • Research Field
      工業物理化学・複合材料
    • Research Institution
      KYOTO UNIVERSITY

All 2024 2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 Other

All Journal Article Presentation

  • [Journal Article] The isotopic signature of UV during bacterial reduction2024

    • Author(s)
      Brown A.R.、Molinas M.、Roebbert Y.、Faizova R.、Vitova T.、Sato A.、Hada M.、Abe M.、Mazzanti M.、Weyer S.、Bernier-Latmani R.
    • Journal Title

      Geochemical Perspectives Letters

      Volume: 29 Pages: 45-50

    • DOI

      10.7185/geochemlet.2411

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-22K19010, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-22KJ2553
  • [Journal Article] Resonance Raman study of oxoiron(IV) porphyrin π-cation radical complex: Porphyrin ligand effect on ν(Fe=O) frequency2024

    • Author(s)
      Ueda Kaho、Sato Wataru、Yanagisawa Sachiko、Kubo Minoru、Hada Masahiko、Fujii Hiroshi
    • Journal Title

      Journal of Inorganic Biochemistry

      Volume: 255 Pages: 112544-112544

    • DOI

      10.1016/j.jinorgbio.2024.112544

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22K19010, KAKENHI-PROJECT-19K22171
  • [Journal Article] Enhanced Photo-Electrochemical Responses through Photo-Responsive Ruthenium Complexes on ITO Nanoparticle Surface2023

    • Author(s)
      Pratomo Uji、Salmahaminati、Abe Minori、Hada Masahiko、Wyantuti Santhy、Bahti Husein H.、Mulyana Jacob Yan
    • Journal Title

      Processes

      Volume: 11 Issue: 7 Pages: 2060-2060

    • DOI

      10.3390/pr11072060

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Journal Article] Density Functional Study on the Photopolymerization of Styrene Using Dinuclear Ru?Pd and Ir?Pd Complexes with Naphthyl-Substituted Ligands2023

    • Author(s)
      Salmahaminati、Inagaki Akiko、Hada Masahiko、Abe Minori
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 127 Issue: 12 Pages: 2810-2818

    • DOI

      10.1021/acs.jpca.3c01299

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-22K19010, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-21H01864
  • [Journal Article] Hyperfine and P, T odd properties in BiO: comparison between coupled-cluster method and multi-reference perturbation method based on a Dirac Hamiltonian2023

    • Author(s)
      Abe Minori、Tsutsui Takashi、Kanamori Hideto、Hada Masahiko
    • Journal Title

      Molecular Physics

      Volume: - Issue: 5-6

    • DOI

      10.1080/00268976.2023.2226255

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21H01864, KAKENHI-PROJECT-23K25893
  • [Journal Article] Contribution of the nuclear field shift to kinetic uranium isotope fractionation2023

    • Author(s)
      Ashley R. Brown, Yvonne Roebbert, Ataru Sato, Masahiko Hada, Minori Abe, Stefan Weyer, Rizlan Bernier-Latmani
    • Journal Title

      Geochemical Perspectives Letters

      Volume: 27 Pages: 43-47

    • DOI

      10.7185/geochemlet.2333

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-22KJ2553, KAKENHI-PROJECT-21H01864
  • [Journal Article] Electric field effect of positive and negative charges of substituents on electronic structure and reactivity of oxoiron(IV) porphyrin pi-cation radical complex2023

    • Author(s)
      Kanae Yanai, Masahiko Hada, Hiroshi Fujii
    • Journal Title

      J. Inorg. Biochem.

      Volume: 244 Pages: 112208-112208

    • DOI

      10.1016/j.jinorgbio.2023.112208

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22K19010, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-23K23364
  • [Journal Article] Characterization and Reactivity of an Incredibly Reactive Intermediate in the Protonation Reaction of Dioxo-Manganese(V) Porphyrin with Acid2023

    • Author(s)
      Katogi Yuri、Okamoto Ayano、Hada Masahiko、Fujii Hiroshi
    • Journal Title

      ACS Catalysis

      Volume: 13 Issue: 7 Pages: 4842-4852

    • DOI

      10.1021/acscatal.2c06122

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22K19010, KAKENHI-PROJECT-19K22171
  • [Journal Article] Utilization of diamagnetic Zn(II) ion to boost the anisotropic nature of Ln(III) ion in heterodinuclear Zn(II)-Ln(III) SMMs2022

    • Author(s)
      S. Roy, P. Shukla, R. Kumar, S. C. Sahoo, T. K. Pal, A. Rajpute, J. Klak, M. Hada, K. R. Vignesh, S. Das
    • Journal Title

      Applied Organometallic Chemistry

      Volume: 36(12) Issue: 12

    • DOI

      10.1002/aoc.6914

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Journal Article] Theoretical Study on the Vapochromic Ni(II)-Quinonoid Complex: One-Dimensional Stacking Structure-Based Color Switching2022

    • Author(s)
      Nomiya Kaito、Nakatani Naoki、Nakayama Naofumi、Goto Hitoshi、Nakagaki Masayuki、Sakaki Shigeyoshi、Yoshida Masaki、Kato Masako、Hada Masahiko
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 126 Issue: 42 Pages: 7687-7694

    • DOI

      10.1021/acs.jpca.2c06079

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21K05094, KAKENHI-PROJECT-21K05105, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-23K21101
  • [Journal Article] IR Intensities of CO Molecules Adsorbed on Atop and Low-coordinate Sites of Pd Nanoparticles: Analysis Using Natural Perturbation Orbitals.2021

    • Author(s)
      Masaya Miyamoto and Masahiko Hada
    • Journal Title

      Bull. Chem. Soc. Japan

      Volume: 94(6) Issue: 6 Pages: 1789-1793

    • DOI

      10.1246/bcsj.20210073

    • NAID

      130008066550

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Journal Article] Ab initio and steady-state models for uranium isotope fractionation in multi-step biotic and abiotic reduction2021

    • Author(s)
      Sato Ataru、Bernier-Latmani Rizlan、Hada Masahiko、Abe Minori
    • Journal Title

      Geochimica et Cosmochimica Acta

      Volume: 307 Pages: 212-227

    • DOI

      10.1016/j.gca.2021.05.044

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K05040, KAKENHI-PROJECT-21H01864
  • [Journal Article] Meso-Substitution Activates Oxoiron(IV) Porphyrin π-Cation Radical Complex More Than Pyrrole-β-Substitution for Atom Transfer Reaction.2021

    • Author(s)
      Fukui Nami、Ueno Kanako、Hada Masahiko、Fujii Hiroshi
    • Journal Title

      Inorganic Chemistry

      Volume: 60 Issue: 5 Pages: 3207-3217

    • DOI

      10.1021/acs.inorgchem.0c03548

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K22171, KAKENHI-PUBLICLY-19H04581
  • [Journal Article] Theoretical Studies of Reaction Mechanisms for Half-Titanocene-Catalyzed Styrene Polymerization, Ethylene Polymerization, and Styrene-Ethylene Copolymerization: Roles of the Neutral Ti(III) and the Cationic Ti(IV) Species2021

    • Author(s)
      Yi Jun、Nakatani Naoki、Tomotsu Norio、Nomura Kotohiro、Hada Masahiko
    • Journal Title

      Organometallics

      Volume: 40 Issue: 6 Pages: 643-653

    • DOI

      10.1021/acs.organomet.0c00715

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-19KK0139, KAKENHI-PUBLICLY-20H04676, KAKENHI-PROJECT-18H01982
  • [Journal Article] 13C NMR chemical shifts in substituted benzenes: analysis using natural perturbation orbitals and substitution effects2021

    • Author(s)
      Masaya Miyamoto and Masahiko Hada
    • Journal Title

      Mol. Phys.

      Volume: 119(6) Issue: 6 Pages: e1843722-e1843722

    • DOI

      10.1080/00268976.2020.1843722

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Journal Article] Synthesis, Characterization, and Reactivity of Oxoiron(IV) Porphyrin π-Cation Radical Complexes bearing Cationic 2-N-Methylpyridinium Group2021

    • Author(s)
      Yuna Suzuki, Masahiko Hada, and Hiroshi Fujii
    • Journal Title

      Journal of Inorganic Biochemistry

      Volume: 223 Pages: 111542-111542

    • DOI

      10.1016/j.jinorgbio.2021.111542

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Journal Article] Density Functional Study on Compounds to Accelerate the Electron Capture Decay of 7Be2021

    • Author(s)
      Yoshida Akira、Abe Minori、Hada Masahiko
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 125 Issue: 29 Pages: 6356-6361

    • DOI

      10.1021/acs.jpca.1c01491

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K05040, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-21H01864
  • [Journal Article] Insights into the Electronic Structure and Mechanism of Norcarane Hydroxylation by OxoMn(V) Porphyrin Complexes: A Density Functional Theory Study2021

    • Author(s)
      Zhifeng Ma, Naoki Nakatani and Masahiko Hada
    • Journal Title

      J. Comp. Chem.

      Volume: 42(26) Issue: 27 Pages: 1920-1928

    • DOI

      10.1002/jcc.26715

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Journal Article] IR Intensities of CO Molecules Adsorbed on Atop and Low-coordinate Sites of Pd Nanoparticles: Analysis Using Natural Perturbation Orbitals.2021

    • Author(s)
      Miyamoto Masaya、Hada Masahiko
    • Journal Title

      Bull. Chem. Soc. Japan

      Volume: 1 Pages: 1-1

    • NAID

      130008066550

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Journal Article] Transition-Metal Capping to Suppress Back-Donation to Enhance Donor Ability2020

    • Author(s)
      Saito Masaichi、Hamada Jumpei、Furukawa Shunsuke、Hada Masahiko, Libor Dostl, Ales Ruzicka
    • Journal Title

      Organometallics

      Volume: 39 Issue: 23 Pages: 4191-4194

    • DOI

      10.1021/acs.organomet.0c00534

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K05459, KAKENHI-PROJECT-19K22171
  • [Journal Article] Time-dependent DFT study of K-edge spectra for vanadium and titanium complexes: Effects of chloride ligands on pre-edge feature2020

    • Author(s)
      Yi, Jun; Nakatani, Naoki; Nomura, Kotohiro; Hada, Masahiko
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 22 Issue: 2 Pages: 674-683

    • DOI

      10.1039/c9cp05891e

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171, KAKENHI-WRAPUP-19H05451, KAKENHI-PROJECT-17H03011
  • [Journal Article] Exploring the Relationship between Effective Mass, Transient Photoconductivity, and Photocatalytic Activity of SrxPb1-xBiO2Cl (x = 0-1) Oxyhalides2020

    • Author(s)
      H. Suzuki, S. Kanno, M. Hada, R. Abe, A. Saeki
    • Journal Title

      Chemistry of Materials

      Volume: 32 Issue: 10 Pages: 4166-4173

    • DOI

      10.1021/acs.chemmater.9b05366

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16H02285, KAKENHI-PROJECT-18J12426, KAKENHI-PROJECT-19K22171
  • [Journal Article] Accurate determination of the enhancement factor X for the nuclear Schiff moment in 205TlF molecule based on the four-component relativistic coupled-cluster theory2020

    • Author(s)
      Abe Minori、Tsutsui Takashi、Ekman J?rgen、Hada Masahiko、Das Bhanu
    • Journal Title

      Molecular Physics

      Volume: 118 Issue: 23 Pages: e1767814-e1767814

    • DOI

      10.1080/00268976.2020.1767814

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K05040, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-20H01929
  • [Journal Article] Experimental and Theoretical Investigation of the Role of Bismuth in Promoting the Selective Oxidation of Glycerol over Supported Pt-Bi Catalyst under Mild Conditions2020

    • Author(s)
      Feng Shixiang、Yi Jun、Miura Hiroki、Nakatani Naoki、Hada Masahiko、Shishido Tetsuya
    • Journal Title

      ACS Catalysis

      Volume: 10 Issue: 11 Pages: 6071-6083

    • DOI

      10.1021/acscatal.0c00974

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171, KAKENHI-PLANNED-17H06443
  • [Journal Article] マテリアルズ・インフォマティクスを用いたペロブスカイト太陽電池材料の探索2020

    • Author(s)
      菅野翔平、今村穣、波田雅彦
    • Journal Title

      分離技術

      Volume: 50 Pages: 18-24

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Journal Article] Surface‐enhanced Raman scattering of M2 -pyrazine-M2 (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence.2020

    • Author(s)
      Miyamoto Masaya、Hada Masahiko
    • Journal Title

      Journal of Computational Chemistry

      Volume: 41 Issue: 17 Pages: 1628-1637

    • DOI

      10.1002/jcc.26205

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Journal Article] Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands2020

    • Author(s)
      Salmahaminati、Abe Minori、Purnama Indra、Mulyana Jacob Yan、Hada Masahiko
    • Journal Title

      ACS Omega

      Volume: 6 Issue: 1 Pages: 55-64

    • DOI

      10.1021/acsomega.0c01199

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K05040, KAKENHI-PROJECT-19K22171
  • [Journal Article] Effect of External Electric Fields on the Oxidation Reaction of Olefins by Fe(IV)OCl Porphyrin Complexes2020

    • Author(s)
      Zhifeng Ma, Naoki Nakatani, Hiroshi Fujii, and Masahiko Hada
    • Journal Title

      Bull. Chem Soc. Jpn.

      Volume: 93 Issue: 2 Pages: 187-193

    • DOI

      10.1246/bcsj.20190293

    • NAID

      130007798388

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PUBLICLY-19H04581, KAKENHI-PROJECT-17H03011, KAKENHI-PROJECT-17H03032, KAKENHI-PROJECT-19K22171
  • [Journal Article] Molecular structure and basic spectroscopic properties of 3-selenocyanatoindole: An important reference compound in organoselenium research2019

    • Author(s)
      Atsuki Ikeda, Shahed Ranaa, Soichi Sato, Kazunori Hirabayashi, Masahiko Hada, Toshio Shimizu, and Ken-ichi Sugiura
    • Journal Title

      Tetrahedron

      Volume: 75 Issue: 40 Pages: 130551-130551

    • DOI

      10.1016/j.tet.2019.130551

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-17H03011
  • [Journal Article] Computational Study on the Search for Non-Fullerene Acceptors, Examination of Interface Geometry, and Investigation of Electron Transfer2019

    • Author(s)
      Imamura Yutaka、Suganuma Marina、Hada Masahiko
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 29 Pages: 17678-17685

    • DOI

      10.1021/acs.jpcc.9b02933

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K05390, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-17H03011
  • [Journal Article] Experimental and theoretical studies of the porphyrin ligand effect on the electronic structure and reactivity of oxoiron(iv) porphyrin π-cation-radical complexes2019

    • Author(s)
      Yuri Ishimizu, Zhifeng Ma, Masahiko Hada, Hiroshi Fujii
    • Journal Title

      J. Biological and Inorganic Chemistry

      Volume: 24 Issue: 4 Pages: 483-494

    • DOI

      10.1007/s00775-019-01664-3

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K22171, KAKENHI-PUBLICLY-19H04581, KAKENHI-PROJECT-17H03011, KAKENHI-PROJECT-17H03032
  • [Journal Article] Substitution Effects on Olefin Epoxidation Catalyzed by Oxoiron(IV) Porphyrin p-Cation Radical Complexes: A DFT study2019

    • Author(s)
      Zhifeng Ma, Kasumi Ukaji, Naoki Nakatani, Hiroshi Fujii, and Masahiko Hada
    • Journal Title

      J. Comp. Chem.

      Volume: 40(19) Issue: 19 Pages: 1780-1788

    • DOI

      10.1002/jcc.25831

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171, KAKENHI-PUBLICLY-19H04581, KAKENHI-PROJECT-17H03011, KAKENHI-PROJECT-17H03032
  • [Journal Article] Alternative materials for perovskite solar cells from materials informatics2019

    • Author(s)
      Kanno Shohei、Imamura Yutaka、Hada Masahiko
    • Journal Title

      Physical Review Materials

      Volume: 3 Issue: 7 Pages: 075403-075403

    • DOI

      10.1103/physrevmaterials.3.075403

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K05390, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-17H03011, KAKENHI-PROJECT-18J12426
  • [Journal Article] Merits of heavy-heavy diatomic molecules for electron electric dipole-moment searches2019

    • Author(s)
      A. Sunaga, M. Abe, M. Hada and B. P. Das
    • Journal Title

      Phys. Rev. A

      Volume: 99(6) Issue: 6 Pages: 062506-062506

    • DOI

      10.1103/physreva.99.062506

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-17H03011, KAKENHI-PROJECT-17J02767
  • [Journal Article] The Role of Relativistic Many-Body Theory in Electron Electric Dipole Moment Searches Using Cold Molecules2019

    • Author(s)
      V. S. Prasannaa, A. Sunaga, M. Abe, M. Hada, N. Shitara, A. Sakurai, B. P. Das
    • Journal Title

      Atoms

      Volume: 7

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Journal Article] The Role of Relativistic Many-Body Theory in Electron Electric Dipole Moment Searches Using Cold Molecules2019

    • Author(s)
      V. S. Prasannaa, A. Sunaga, M. Abe, M. Hada, N. Shitara, A. Sakurai, B. P. Das
    • Journal Title

      Atoms

      Volume: 7

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Journal Article] 13C and 207Pb NMR Chemical Shifts of Dirhodio- and Dilithioplumbole Complexes: A Quantum Chemical Assessment2019

    • Author(s)
      Narayanan Radhika、Nakada Marisa、Abe Minori、Saito Masaichi、Hada Masahiko
    • Journal Title

      Inorganic Chemistry

      Volume: 58 Issue: 21 Pages: 14708-14719

    • DOI

      10.1021/acs.inorgchem.9b02367

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K05040, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-17H03011
  • [Journal Article] Inverted Sandwich Rh Complex Bearing a Plumbole Ligand and Its Catalytic Activity2019

    • Author(s)
      Saito Masaichi、Nakada Marisa、Kuwabara Takuya、Owada Ryota、Furukawa Shunsuke、Narayanan Radhika、Abe Minori、Hada Masahiko、Tanaka Ken、Yamamoto Yoshihiko
    • Journal Title

      Organometallics

      Volume: 38 Issue: 16 Pages: 3099-3103

    • DOI

      10.1021/acs.organomet.9b00339

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K05040, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-17H03011, KAKENHI-PROJECT-18K19067
  • [Journal Article] Factors influencing the photoelectrochemical device performance sensitized by ruthenium polypyridyl dyes2019

    • Author(s)
      Purnama Indra、Salmahaminati Salmahaminati、Abe Minori、Hada Masahiko、Kubo Yuji、Mulyana Jacob Yan
    • Journal Title

      Dalton Transactions

      Volume: 48 Issue: 2 Pages: 688-695

    • DOI

      10.1039/c8dt03502d

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K05040, KAKENHI-PROJECT-17H02881, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-17H03011
  • [Journal Article] Functionalization of Endohedral Metallofullerenes toward Improving Barrier Height for the Relaxation of Magnetization for Dy2@C80-X (X=-CF3, C3N3Ph2)2019

    • Author(s)
      Archana Velloth, Yutaka Imamura, and Masahiko Hada
    • Journal Title

      Inorg. Chem.

      Volume: 58 Issue: 2 Pages: 1208-1215

    • DOI

      10.1021/acs.inorgchem.8b02652

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-17H05380, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-17H03011
  • [Journal Article] Ultracold mercury?alkali-metal molecules for electron-electric-dipole-moment searches2019

    • Author(s)
      Sunaga A.、Prasannaa V. S.、Abe M.、Hada M.、Das B. P.
    • Journal Title

      Physical Review A

      Volume: 99 Issue: 4 Pages: 040501-040501

    • DOI

      10.1103/physreva.99.040501

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K05040, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-17H02881, KAKENHI-PROJECT-17H03011, KAKENHI-PROJECT-17J02767
  • [Journal Article] Relativistic Coupled-Cluster Study of Diatomic Metal--Alkali-metal Molecules for Electron Electric Dipole Moment Searches2019

    • Author(s)
      Ayaki Sunaga, Minori Abe, Srinivasa Prasannaa, Takatoshi Aoki, Masahiko Hada
    • Journal Title

      Journal of Physics B: Atomic, Molecular and Optical Physics

      Volume: 53(1) Issue: 1 Pages: 015102-015102

    • DOI

      10.1088/1361-6455/ab5255

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-17H02881, KAKENHI-PROJECT-17H03011, KAKENHI-PROJECT-17J02767
  • [Journal Article] Enhancement factors of parity- and time-reversal-violating effects for monofluorides2018

    • Author(s)
      Sunaga A.、Prasannaa V. S.、Abe M.、Hada M.、Das B. P.
    • Journal Title

      Physical Review A

      Volume: 98 Issue: 4 Pages: 042511-042511

    • DOI

      10.1103/physreva.98.042511

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K05040, KAKENHI-PROJECT-17H02881, KAKENHI-PROJECT-17H03011, KAKENHI-PROJECT-17J02767
  • [Journal Article] Can large active‐space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO +2018

    • Author(s)
      Nakatani Naoki、Hada Masahiko
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 2 Pages: 414-420

    • DOI

      10.1002/jcc.25640

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Journal Article] Extrapolation of polymer gap by combining cluster and periodic boundary condition calculations with Hueckel theory2018

    • Author(s)
      Imamura Yutaka、Tashiro Motomichi、Katouda Michio、Hada Masahiko
    • Journal Title

      Chemical Physics Letters

      Volume: 707 Pages: 44-48

    • DOI

      10.1016/j.cplett.2018.07.023

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K05307, KAKENHI-PUBLICLY-17H05169, KAKENHI-PUBLICLY-17H05380, KAKENHI-PROJECT-17H03011
  • [Journal Article] Anomalous Dielectric Behavior of a Pb/Sn Perovskite: Effect of Trapped Charges on Complex Photoconductivity2018

    • Author(s)
      Kento Yamada, Ryosuke Nishikubo, Hikaru Oga, Yuhei Ogomi, Shuzi Hayase, Shouhei Kanno, Yutaka Imamura, Masahiko Hada, and Akinori Saeki
    • Journal Title

      ACS Photonics

      Volume: 5 Issue: 8 Pages: 3189-3197

    • DOI

      10.1021/acsphotonics.8b00422

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-17H05380, KAKENHI-PROJECT-16H02285, KAKENHI-PROJECT-17H03011, KAKENHI-PROJECT-18J12426, KAKENHI-PROJECT-18J20108
  • [Journal Article] A theoretical study on the size-dependence of ground-state proton transfer in phenol-ammonia clusters2018

    • Author(s)
      Shimizu Toshihiko、Hashimoto Kenro、Hada Masahiko、Miyazaki Mitsuhiko、Fujii Masaaki
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 5 Pages: 3265-3276

    • DOI

      10.1039/c7cp05247b

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-15H02157, KAKENHI-PROJECT-16H06028, KAKENHI-PROJECT-15K13620, KAKENHI-PROJECT-17H03011
  • [Journal Article] First-Principles Calculations of the Rotational Motion and Hydrogen Bond Capability of Large Organic Cations in Hybrid Perovskites2018

    • Author(s)
      Shohei Kanno, Yutaka Imamura, and Masahiko Hada
    • Journal Title

      J. Phys. Chem. C

      Volume: 122 Issue: 28 Pages: 15966-15972

    • DOI

      10.1021/acs.jpcc.8b05570

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-17H05380, KAKENHI-PROJECT-17H03011, KAKENHI-PROJECT-18J12426
  • [Journal Article] Theoretical Study on Rotational Controllability of Organic Cations in Organic-Inorganic Hybrid Perovskites: Hydrogen Bonds and Halogen Substitution2017

    • Author(s)
      Shohei Kanno; Yutaka Imamura; Masahiko Hada
    • Journal Title

      J. Phys. Chem. C

      Volume: 121 Issue: 47 Pages: 26188-26195

    • DOI

      10.1021/acs.jpcc.7b07721

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-17H05380, KAKENHI-PROJECT-17H03011
  • [Journal Article] Rotational Energy Barriers and Relaxation Times of the Organic Cation in Cubic Methylammonium Lead/Tin Halide Perovskites from First Principles2017

    • Author(s)
      Shohei Kanno; Yutaka Imamura; Akinori Saeki; Masahiko Hada
    • Journal Title

      J. Phys. Chem. C

      Volume: 121 Issue: 26 Pages: 14051-14059

    • DOI

      10.1021/acs.jpcc.7b04589

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-17H05380, KAKENHI-PROJECT-16H02285, KAKENHI-PROJECT-15K13816, KAKENHI-PROJECT-17H03011
  • [Journal Article] Theoretical Study of Formulation of Hyperfine Coupling Constant in Four-component Relativistic Framework2017

    • Author(s)
      砂賀 彩光,阿部 穣里,波田 雅彦
    • Journal Title

      J. Comput. Chem. Jpn.

      Volume: 16 Issue: 4 Pages: 81-82

    • DOI

      10.2477/jccj.2017-0034

    • NAID

      130006172772

    • ISSN
      1347-1767, 1347-3824
    • Language
      Japanese
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-17J02767, KAKENHI-PROJECT-17H03011
  • [Journal Article] Analysis of large effective electric fields of weakly polar molecules for electron electric-dipole-moment searches2017

    • Author(s)
      Sunaga A.、Abe M.、Hada M.、Das B. P.
    • Journal Title

      Physical Review A

      Volume: 95 Issue: 1

    • DOI

      10.1103/physreva.95.012502

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Journal Article] Quantum Chemical Studies on Electron-Accepting Overcrowded Ethylene with a Polarizable Skeleton2017

    • Author(s)
      T. Tada, T. Fukushima, M. Hada, Y. Majima
    • Journal Title

      J. Phys. Chem. A.

      Volume: 121 Issue: 40 Pages: 7797-7806

    • DOI

      10.1021/acs.jpca.7b09172

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-26102008, KAKENHI-PROJECT-17H03011
  • [Journal Article] Analysis of Electron Spin Density Induced by External Static Magnetic Field in Closed-shell Heavy Atomic Systems2017

    • Author(s)
      MIYAMOTO Masaya、OYAMA Yuki、HADA Masahiko
    • Journal Title

      J. Comput. Chem. Jpn.

      Volume: 16 Issue: 4 Pages: 91-92

    • DOI

      10.2477/jccj.2017-0031

    • NAID

      130006172773

    • ISSN
      1347-1767, 1347-3824
    • Language
      Japanese
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Journal Article] Synthesis and Reactivity of a Ruthenocene-type Complex bearing an Aromatic π-Ligand with the Heaviest Group 14 Element2017

    • Author(s)
      Marisa Nakada, Takuya Kuwabara, Shunsuke Furukawa, Masahiko Hada, Mao Minoura, Masaichi Saito
    • Journal Title

      Chemical Science

      Volume: 8 Issue: 4 Pages: 3092-3097

    • DOI

      10.1039/c6sc04843a

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PUBLICLY-15H00918, KAKENHI-PUBLICLY-15H00962, KAKENHI-PLANNED-26102006, KAKENHI-PROJECT-16K13945, KAKENHI-PROJECT-17H03011
  • [Journal Article] Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic method2017

    • Author(s)
      Yoshizawa Terutaka、Hada Masahiko
    • Journal Title

      The Journal of Chemical Physics

      Volume: 147 Issue: 15 Pages: 154104-154104

    • DOI

      10.1063/1.5001256

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Journal Article] Anisotropic Crystals Based on Main-group Coordination Polymer with Alignment of Rigid π-Skeletons2017

    • Author(s)
      M. Saito, T. Akiba, S. Furukawa, M. Minoura, M. Hada and H. Y. Yoshikawa
    • Journal Title

      Organometallics

      Volume: 36 Issue: 14 Pages: 2487-2490

    • DOI

      10.1021/acs.organomet.7b00217

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-26102006, KAKENHI-PROJECT-16K13945, KAKENHI-PROJECT-17H03011
  • [Journal Article] Quantum Chemical Study on Endohedral Heteronuclear Dimetallofullerene M1M2@Ih-C80 Toward Molecular Design2017

    • Author(s)
      Archana Velloth; Yutaka Imamura; Takeshi Kodama; Masahiko Hada
    • Journal Title

      J. Phys. Chem. C

      Volume: 121 Issue: 49 Pages: 27700-27708

    • DOI

      10.1021/acs.jpcc.7b08302

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-17H05380, KAKENHI-PROJECT-15K05481, KAKENHI-PROJECT-17H03011
  • [Journal Article] Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses2017

    • Author(s)
      Yi Jun、Yang Wenhong、Sun Wen-Hua、Nomura Kotohiro、Hada Masahiko
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 121 Issue: 47 Pages: 9099-9105

    • DOI

      10.1021/acs.jpca.7b08328

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Journal Article] Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics2017

    • Author(s)
      Imamura Yutaka、Tashiro Motomichi、Katouda Michio、Hada Masahiko
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 121 Issue: 51 Pages: 28275-28286

    • DOI

      10.1021/acs.jpcc.7b08446

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K05307, KAKENHI-PROJECT-15K17816, KAKENHI-PUBLICLY-16H00939, KAKENHI-PUBLICLY-17H05169, KAKENHI-PUBLICLY-17H05380, KAKENHI-PROJECT-17H03011
  • [Journal Article] The functional role of the structure of the dioxo-isobacteriochlorin in the catalytic site of cytochrome cd1 for the reduction of nitrite2016

    • Author(s)
      H. Fujii, D. Yamaki, T. Ogura, M. Hada
    • Journal Title

      Chem. Sci.

      Volume: 7 Issue: 4 Pages: 2896-2906

    • DOI

      10.1039/c5sc04825g

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PUBLICLY-15H00960, KAKENHI-PUBLICLY-26104532, KAKENHI-PUBLICLY-16H00848, KAKENHI-PROJECT-25288032
  • [Journal Article] The Origin of Relative Stability of Di-μ-oxo M-M Chiral Salen Complexes (M-M = Ti (IV)-Ti(IV), V(IV)-V(IV), Cr(IV)-Cr(IV) and Mn(IV)-Mn(IV)): A Quantum-Chemical Analysis2016

    • Author(s)
      Radhika Narayanan, Archana Velloth, Takuya Kurahashi, Hiroshi Fujii, and Masahiko Hada
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 89 Issue: 4 Pages: 447-454

    • DOI

      10.1246/bcsj.20150393

    • NAID

      130005144952

    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-26620012, KAKENHI-PROJECT-25288032
  • [Journal Article] Gauge-origin dependence of NMR shielding constants in the Douglas-Kroll-Hess method2015

    • Author(s)
      Terutaka Yoshizawa and Masahiko Hada
    • Journal Title

      Chemical Physics Letters

      Volume: 618 Pages: 132-141

    • DOI

      10.1016/j.cplett.2014.10.066

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26620012
  • [Journal Article] Quantum-Chemical Analyses of Aromaticity, UV Spectra, and NMR Chemical Shifts in Plumbacyclopentadienylidenes Stabilized by Lewis Bases2014

    • Author(s)
      Toshiaki Kawamura, Minori Abe, Masaichi Saito and Masahiko Hada
    • Journal Title

      Journal of Computational Chemistry

      Volume: 35 Issue: 11 Pages: 847-853

    • DOI

      10.1002/jcc.23556

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25109510, KAKENHI-PROJECT-25810007, KAKENHI-PROJECT-26620012
  • [Journal Article] Sensitivity of vibrational spectroscopy of optically trapped SrLi and CaLi molecules to variations in mp/me2013

    • Author(s)
      M. Kajita, G. Gopakumar, M. Abe, and M. Hada
    • Journal Title

      J. Phys. B: At. Mol. Opt. Phys.

      Volume: 46 Pages: 25001-25005

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Nuclear Magnetic Sheilding and Aromaticity of [18]Annulene and Its Quasi-Mobius-Type Analogues2012

    • Author(s)
      Hirotaka Tanimura, Yasusi Honda, Ken-ichi Sugiura, and Masahiko Hada
    • Journal Title

      Bull. Chem. Soc. Jpn., Additions and Corrections

      Volume: 84(11) Issue: 11 Pages: 1244-1244

    • DOI

      10.1246/bcsj.20120271

    • NAID

      130004153006

    • Data Source
      KAKENHI-PROJECT-22350010, KAKENHI-PROJECT-24655018
  • [Journal Article] Effect of the Axial Ligand on the Reactivity of the Oxoiron(IV) Porphyrin p-Cation Radical Complex: Higher Stabilization of the Product State Relative to the Reactant State2012

    • Author(s)
      A. Takahashi, D. Yamaki, K. Ikemuma, T. Kurahashi, T. Ogura, M. Hada, and H. Fujii
    • Journal Title

      Inorg. Chem.

      Volume: 51(13) Issue: 13 Pages: 7296-7305

    • DOI

      10.1021/ic3006597

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22350010, KAKENHI-PROJECT-22350030, KAKENHI-PROJECT-24350086
  • [Journal Article] Accuracy estimations of overtone vibrational transition frequencies of optically trapped 174Yb6Li molecules2012

    • Author(s)
      Masatoshi Kajita, Geetha Gopakumar, Minori Abe, and Masahiko Hada
    • Journal Title

      Phys. Rev. A

      Volume: 85, Issue 6 Issue: 6 Pages: 62519-62519

    • DOI

      10.1103/physreva.85.062519

    • Data Source
      KAKENHI-PROJECT-22350010, KAKENHI-PROJECT-24655018
  • [Journal Article] Ab initio study on potential energy curves of electronic ground and excited states of ^<40>CaH^+ molecule2012

    • Author(s)
      M.Abe, Y.Moriwaki, M.Hada, M.Kajita
    • Journal Title

      Chem.Phys.Letters

      Volume: 521 Pages: 31-35

    • DOI

      10.1016/j.cplett.2011.11.048

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-09J07180, KAKENHI-PROJECT-22350010
  • [Journal Article] Effect of the Axial Ligand on the Reactivity of the Oxoiron(IV) Porphyrin p-Cation Radical Complex: Higher Stabilization of the Product State Relative to the Reactant State2012

    • Author(s)
      A. Takahashi, D. Yamaki, K. Ikemuma, T. Kurahashi, T. Ogura, M. Hada, and H. Fujii
    • Journal Title

      Inorg. Chem.

      Volume: 51(13) Pages: 7296-7305

    • Data Source
      KAKENHI-PROJECT-24655018
  • [Journal Article] Relativistic Effect on ^<77>Se NMR Chemical Shifts of Various Selenium Species in the Framework of ZORA2011

    • Author(s)
      W.Nakanishi, S.Hayashi, Y.Katsura, M.Hada
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 115 Issue: 31 Pages: 8721-8730

    • DOI

      10.1021/jp202278f

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21550046, KAKENHI-PROJECT-22350010, KAKENHI-PROJECT-23350019
  • [Journal Article] Elimination of the Stark shift from the vibrational transition frequency of optically trapped ^<174>Yb^6Li molecules2011

    • Author(s)
      M.Kajita, G.Gopakumar, M.Abe, M.Hada
    • Journal Title

      Phys.Rev.A

      Volume: 84 Issue: 2 Pages: 22507-22507

    • DOI

      10.1103/physreva.84.022507

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-09J07180, KAKENHI-PROJECT-22350010
  • [Journal Article] Magnetic-field effects in transitions of X Li molecules (X : even isotopes of group II atoms2011

    • Author(s)
      G.Gopakumar, M.Kajita, M.Abe, M.Hada
    • Journal Title

      Phys.Rev.A

      Volume: 84 Issue: 4 Pages: 45401-45401

    • DOI

      10.1103/physreva.84.045401

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-09J07180, KAKENHI-PROJECT-22350010
  • [Journal Article] Ab initio study of permanent electric dipole moment and radiative lifetimes of alkali-earth-Li molecules2011

    • Author(s)
      G.Gopakumar, M.Abe, M.Kajita, M.Hada
    • Journal Title

      Phys.Rev.A

      Volume: 84 Issue: 6 Pages: 62514-62514

    • DOI

      10.1103/physreva.84.062514

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-09J07180, KAKENHI-PROJECT-22350010
  • [Journal Article] A Hybrid-Type Data Base: Quantum Chemistry Literature Data Base II- New Concept and New Methodology -2010

    • Author(s)
      K. Takano, N. Koga, T. Matsushita, K. Hashimoto, H.Hosoya, H. Matsuzawa, U. Nagashima, T. Nishikawa, H. Wasada, S. Yamabe, M. Tachikawa, M. Hada
    • Journal Title

      Bull. Chem. Soc. Japan

      Volume: 83(5) Pages: 514-519

    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Ab initio study on vibrational dipole moments of XH+molecular ions: X = 24Mg, 40Ca, 64Zn,88Sr, 114Cd, 138Ba, 174Yb, and 202Hg2010

    • Author(s)
      Minori Abe, Masatoshi Kajita, Masahiko Hada, and Yoshiki Moriwaki
    • Journal Title

      J. Phys. B: At. Mol. Opt. Phys.

      Volume: 43

    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Unique Property and Reactivity of High-Valent Manganese-Oxo versus Manganese- Hydroxo in the Salen Platform2010

    • Author(s)
      Takuya Kurahashi, Akihiro Kikuchi, Yoshitsugu Shiro, Masahiko Hada, and Hiroshi Fujii
    • Journal Title

      Inorg. Chem

      Volume: 49 Pages: 6664-6672

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22350030
  • [Journal Article] Relativistic calculations of ground and excited states of LiYb molecule for ultracold photo association spectroscopy studies2010

    • Author(s)
      G.Gopakumar, M.Abe, B.P.Das, M.Hada, K.Hirao
    • Journal Title

      J.Chem.Phys.

      Volume: 133(12)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Magnetic shielding constants calculated by the infinite-order Douglas-Kroll-Hess method with electron-electron relativistic corrections2010

    • Author(s)
      J.Seino, M.Hada
    • Journal Title

      J.Chem.Phys.

      Volume: 132(17)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Journal Article] Dilithioplumbole : A Lead-Bearing Aromatic Cyclopentadienyl Analog2010

    • Author(s)
      M.Saito, M.Sakaguchi, T.Tajima, K.Ishimura, S.Nagase, M.Hada
    • Journal Title

      Science

      Volume: 328 Pages: 339-342

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-methylbutyl)chalcogenides2010

    • Author(s)
      Y. Honda, A. Kurihara, Y.Kenmochi, and M. Hada
    • Journal Title

      Y. Honda, A. Kurihara, Y.Kenmochi, and M. Hada

      Volume: 15 Pages: 2357-2373

    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Erratum :"An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations"2010

    • Author(s)
      M. Abe, T. Suzuki, Y. Fujii, M. Hada, and K. Hirao
    • Journal Title

      J. Chem. Phys

      Volume: 132 Pages: 119902-119902

    • Data Source
      KAKENHI-PROJECT-22655006
  • [Journal Article] Relativistic calculations of ground and excited states of LiYb molecule for ultracold photo association spectroscopy studies.2010

    • Author(s)
      G. Gopakumar, M. Abe, B. P. Das, M. Hada, and K. Hirao
    • Journal Title

      J. Chem. Phys

      Volume: 133(12) Pages: 124317-124317

    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Ligand effect on uranium isotope fractionations caused by nuclear volume effects : An ab initio relativistic molecular orbital study2010

    • Author(s)
      M.Abe, T.Suzuki, Y.Fujii, M.Hada, K.Hirao
    • Journal Title

      J.Chem.Phys

      Volume: 133 Issue: 4 Pages: 44309-44309

    • DOI

      10.1063/1.3463797

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Journal Article] Unique properties and reactivity of high-valent manganese-oxo versus manganese-hydoro in the salen platform2010

    • Author(s)
      T. Kurahashi, A. Kikuchi, Y. Shiro, M. Hada, H. Fujii
    • Journal Title

      Inorg. Chem

      Volume: 49(14) Pages: 6664-6672

    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Magnetic shielding constants calculated by the infinite-order Douglas-Kroll-Hess method with electron-electron relativistic corrections2010

    • Author(s)
      J.Seino, M.Hada
    • Journal Title

      J.Chem.Phys.

      Volume: 132(17)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Ligand effect on uranium isotope fractionations caused by nuclear volume effects: an ab initio relativistic molecular orbital study.2010

    • Author(s)
      Minori Abe, Tatsuya Suzuki, Yasuhiko Fujii, Masahiko Hada, and Kimihiko Hirao
    • Journal Title

      J. Chem. Phys

      Volume: 133 Pages: 44309-44309

    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Ligand effect on uranium isotope fractionations caused by nuclear volume effects : an ab initio relativistic molecular orbital study2010

    • Author(s)
      M. Abe, T. Suzuki, Y. Fujii, M. Hada, and K. Hirao
    • Journal Title

      J. Chem. Phys

      Volume: 133 Pages: 44309-44309

    • Data Source
      KAKENHI-PROJECT-22655006
  • [Journal Article] Erratum: "An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations", J.Chem.Phys.129, 164309 (2008)2010

    • Author(s)
      M.Abe, T.Suzuki, Y.Fujii, M.Hada, K.Hirao
    • Journal Title

      J.Chem.Phys.

      Volume: 132 Issue: 11 Pages: 119902-119902

    • DOI

      10.1063/1.3357985

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Journal Article] Expectation values in two-component relativistic theories.2010

    • Author(s)
      J. Seino, W. Uesugi, and M. Hada
    • Journal Title

      J. Chem. Phys.

      Volume: 132(16)

    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Magnetic shielding constants calculated by the infinite-order Douglas-Kroll-Hess method with electron-electron relativistic corrections.2010

    • Author(s)
      J. Seino and M. Hada
    • Journal Title

      J. Chem. Phys

      Volume: 132(17)

    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] Calculations and Electronic Analyses of 55Mn and 13C Nuclear Magnetic Shielding Constants for Mn(CO)_5X (X = H, F, Cl, Br, I, and CH_3) and M(CO)(NH_3_)3(M = Cr^, Fe^, Cu+, and Zn^).2010

    • Author(s)
      H. Tanimura, A. Kitahori, C. Kuzuoka, Y. Honda, M. Hada
    • Journal Title

      Bull. Chem. Soc. Japan

      Volume: 83 Pages: 514-519

    • Data Source
      KAKENHI-PROJECT-22350010
  • [Journal Article] 13C NMR Shifts of Iron-bound Cyanide Ions in Heme-Protein Environments2009

    • Author(s)
      D.Yamaki, M.Hada
    • Journal Title

      AIP Conf.Proc (印刷中)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Journal Article] Relativistic and Electron-Correlation Effects on Magnetizabilities Investigated by the Douglas-Kroll-Hess Method and the Second-Order Moller-Plesset Perturbation Theory2009

    • Author(s)
      T.Yoshizawa, M.Hada
    • Journal Title

      J.Comp.Chem. 30(15)

      Pages: 2550-2566

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Journal Article] An Ab initio study based on a finite nucleus model for isotope fractionation in the U (III)-U (IV) exchange reaction system2008

    • Author(s)
      M. Abe, T. Suzuki, Y. Fujii, and M. Hada
    • Journal Title

      J. Chem. Phys. 128

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Relativistic quantum-chemical calculations of magnetizabilities of noble gas atoms using the Douglas-Kroll-Hess method2008

    • Author(s)
      T. Yoshizawa and M. Hada
    • Journal Title

      Chem. Phys. Letters 458

      Pages: 223-226

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Journal Article] Excitation and Circular Dichroism Spectra of (-) - (3aS, 7aS)-2-chalcogena-trans-hydrindans (Ch=S, Se, Te): SAC and SAC-CI Calculations2008

    • Author(s)
      Y. Honda, A. Kurihara, M. Hada, H. Nakatsuji
    • Journal Title

      J. Comp. Chem. 29

      Pages: 612-621

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Examination of accuracy of electron-electron Coulomb inter-actions in two-component relativistic methods2008

    • Author(s)
      J. Seino and M. Hada
    • Journal Title

      Chem. Phys. Letters 461

      Pages: 327-331

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Journal Article] Quantum-Chemical Calculations of Natural Circular Dichroism2008

    • Author(s)
      Y. Honda and M. Hada
    • Journal Title

      Computing Letters (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Effect of Tridentate Ligand on Structure, Electronic Structure, and Reactivity of Copper (I) Nitrite Complex: Role of Conserved Three-Histidines Ligand Environment of Type-2 Copper Site in Copper Containing Nitrite Reducatse2008

    • Author(s)
      M. Kujime, C. Izumi, M. Tomura, M. Hada, and H. Fujii.
    • Journal Title

      J. Am. Chem. Soc. (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Evaluation of Electron Population Term for <rse-3>4P, <rrs-3>3p, and <r0-3>2p: How do HOMO and LUMO Shrink or Spread Depending on Nuclear Charges?2008

    • Author(s)
      W. Nakanishi, S. Hayashi, K. Narahara, D. Yamaki, and M. Hada
    • Journal Title

      Chemistry A European J. (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Excitation and Circular Dichroism Spectra of(-)-(3aS, 7aS)-2-chalcogena-trans-hydrindans(Ch=S, Se, Te): SAC and SAC-CI Calculations2008

    • Author(s)
      Y. Honda, A. Kurihara, M. Hada, H. Nakatsuji
    • Journal Title

      Journal of Computational Chemistry 29

      Pages: 612-621

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350014
  • [Journal Article] Excitation and Circular Dichroism Spectra of(-)-(3aS,7aS)-2-chalcogena-trans-hydrindans(Ch=S,Se,Te):SAC and SAC-CI Calculations2008

    • Author(s)
      Y.Honda, A.Kurihara, M.Hada, H.Nakatsuji
    • Journal Title

      J.Comp.Chem 29

      Pages: 612-621

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19029037
  • [Journal Article] Applicability of the lowest-order two-electron Breit-Pauli relativistic conection in many-electron heavy and super-heavy elements2007

    • Author(s)
      J.Seino amd M.Hada
    • Journal Title

      Chem.Phys.Letters 442

      Pages: 134-139

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19029037
  • [Journal Article] Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone: A Theoretical Study2007

    • Author(s)
      Y. Honda, M. Hada, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 2634-2639

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Ground and Excited States of Singlet,Cation Doublet,and Anion Doublet States of o-Benzoquinone:A Theoretical Study2007

    • Author(s)
      Y.Honda, M.Hada, M.Ehara, and H.Nakatsuii
    • Journal Title

      J.Phys.Chem.A 111

      Pages: 2634-2639

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19029037
  • [Journal Article] Applicability of the lowest-order two-electron Breit-Pauli relativistic correction in many-electron heavy and super-heavy elements2007

    • Author(s)
      J. Seino and M. Hada
    • Journal Title

      Chem. Phys. Lett. 422

      Pages: 134-139

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] How 77Se NMR Chemical Shifts Originate from Pre-α, α, β, and γ Effects: Interpretation Based on Molecular Orbital Theory2007

    • Author(s)
      W. Nakanishi, S. Hayashi, and M. Hada
    • Journal Title

      Chemistry A European J. 13

      Pages: 5282-5293

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Calculations of Frequency-Dependent Molecular Magnetizabilities with Quasi-Relativistic Time-Dependent Generalized Unrestricted Hartree-Fock Method2007

    • Author(s)
      T. Yoshizawa and M. Hada
    • Journal Title

      J Comp Chem. 28

      Pages: 740-747

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] SAC and SAC-CI Calculations of Excitation and Circular Dichroism Spectra of Linear-Chain and Cyclic Dichalcogenes2006

    • Author(s)
      J.Seino, Y.Honda, M.Hada, H.Nakatsuji
    • Journal Title

      J. Phys. Chem. (in press)

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] SAC and SAC-Cl Calculations of Excitation and Circular Dichroism Spectra of Linear-Chain and Cyclic Dichalcogens2006

    • Author(s)
      J.Seino, Y.Honda, M.Hada, H.Nakatsuji
    • Journal Title

      J.Phys.Chem.

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Orientational Effect of Aryl Group on ^<77>Se NMR Chemical Shifts : Experimental and Theoretical Investigations2006

    • Author(s)
      W.Nakanishi, S.Hayashi, D.Shimizu, M.Hada
    • Journal Title

      Chemistry - A European Journal (in press)

    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Orientational Effect of Aryl Group on ^<77>Se NMR Chemical Shifts : Experimental and Theoretical Investigations2006

    • Author(s)
      W.Nakanishi, S.Hayashi, D.Shimizu, M.Hada
    • Journal Title

      Chemistry - A European Journal 12

      Pages: 3829-2846

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Calculations of Frequency-Dependent Molecular Magnetizabilities with Quasi-Relativistic Time-Dependent Generalized Unrestricted Hartree-Fock Method2006

    • Author(s)
      T.Yoshizawa, M.Hada
    • Journal Title

      J.Comp.Chem.

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Quantum Chemistry Literature Data Base II Bibliography of Ab Initio Calculations for 20052006

    • Author(s)
      N. Koga, T. Matsushita, K. Takano, K. Hashimoto, M. Hada, H. Hosoya, H. Matsuzawa, U. Nagashima, H. Wasada, S. Yamabe
    • Journal Title

      J. Comp. Chem. Japan 5(5)

      Pages: 231-655

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350014
  • [Journal Article] Orientational Effect of Aryl Group on ^<77>Se NMR Chemical Shifts : Experimental and Theoretical Investigations2006

    • Author(s)
      W.Nakanishi, S.Hayashi, D.Shimizu, M.Hada
    • Journal Title

      Chemistry-A European Journal 12

      Pages: 3829-3846

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Orientational Effect of Aryl Group on 77Se NMR Chemical Shifts: Experimental and Theoretical Investigations2006

    • Author(s)
      W. Nakanishi, S. Hayashi, D. Shimizu, M. Hada
    • Journal Title

      Chemistry-A European Journal 12

      Pages: 3829-3846

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] SAC and SAC-CI Calculations of Excitation and Circular Dichroism Spectra of Straight-Chain and Cyclic Dichalcogens2006

    • Author(s)
      J. Seino, Y. Honda, M. Hada, H. Nakatsuji
    • Journal Title

      J. Phys. Chem. A 110

      Pages: 10053-10062

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Orientational Effect of Aryl Group on^77 SE NMR Chemical Shifts : Experimental and Theoretical Investigations2006

    • Author(s)
      W.Nakanishi, S.Hayashi, D.Shimizu, M.Hada
    • Journal Title

      Chemistry-A European Journal (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Calculations of Frequency-Dependent Molecular Magnetizabilities with Quasi- Relativistic Time-Dependent Generalized Unrestricted Hartree-Fock Method2006

    • Author(s)
      T.Yoshizawa, M.Hada
    • Journal Title

      J. Comp. Chem. (in press)

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections2005

    • Author(s)
      Y.Honda, M.Hada, M.Ehara, H.Nakatsuji, J.Michl
    • Journal Title

      J.Chem.Phys. 123

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Relativistic configuration interaction and coupled cluster methods using four- component spinors : Magnetic shielding constants of HX and CH_3X (X=F,Cl,Br,I)2005

    • Author(s)
      M.Kato, M.Hada, R.Fukuda, H.Nakatsuji
    • Journal Title

      Chem.Phys.Letters 408

      Pages: 150-156

    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Relativistic Configuration interaction and Coupled Cluster Methods Using Four-component Spinors : Magnetic shielding constant of HX and CH_3X (X=F,Cl,Br,I)2005

    • Author(s)
      M.Kato, M.Hada, R.Fukuda, H.Nakatsuji
    • Journal Title

      Chem.Phys.Lett. (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Relativistic configuration interaction and coupled cluster methods using four-component spinors : Magnetic shielding constants of HX and CH_3X (X=F, Cl, Br, I)2005

    • Author(s)
      M.Kato, M.Hada, R.Fukuda, H.Nakatsuji
    • Journal Title

      Chem.Phys.Letters 408

      Pages: 150-156

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections2005

    • Author(s)
      Y.Honda, M.Hada, E.Ehara, H.Nakatsuji
    • Journal Title

      J.Chem.Phys. 123

    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Theoretical Studies on Magnetic Circular Dichroism by the Finite Perturbation Method and Relativistic Corrections2005

    • Author(s)
      Y.Honda, M.Hada, M.Ehara, H.Nakatsuji
    • Journal Title

      J. Chem. Phys. 123

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections2005

    • Author(s)
      Y.Honda, M.Hada, M.Ehara, H.Nakatsuji, J.Michl
    • Journal Title

      J. Chem. Phys. 123

      Pages: 164113-164113

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Relativistic Contiguration Interaction and Coupled Cluster Methods Using Four-Component Spinors : Magnetic Shielding Constants of HX and CH_3X(X=F,CI,Br,I)2005

    • Author(s)
      M.Kato, M.Hada, R.Fukuda, H.Nakatsuji
    • Journal Title

      Chem.Phys.Lett. 408

      Pages: 1150-156

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Relativistic configuration interaction and coupled cluster methods using four- component spinors : Magnetic shielding constants of HX and CH_3X (X=F, Cl, Br, I)2005

    • Author(s)
      M.Kato, M.Hada, R.Fukuda, H.Nakatsuji
    • Journal Title

      Chem. Phys. Letters 408

      Pages: 150-156

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Nuclear Magnetic Shielding Constants of Halogens in X^- and XO_4^-(X=F,Cl,Br,I) - Relativistic and Electron-Correlation Effects -2004

    • Author(s)
      H.Tanimura, M.Hada
    • Journal Title

      J.Comp.Chem.Japan 3(4)

      Pages: 153-158

    • NAID

      130000056839

    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Quantum-Chemical Calculations for Paramagnetic ^<13>C NMR Chemical Shifts of Iron-Bound Cyanide Ions of Iron Porphyrins in Ground and Low-Lying Excited States Containing Ferric (dxy)2(dxz,yz)3 and (dxy)1(dxz,yz)4 Configurations.2004

    • Author(s)
      M.Hada
    • Journal Title

      J.Am.Chem.Soc. 126(2)

      Pages: 486-487

    • Data Source
      KAKENHI-PROJECT-14340179
  • [Journal Article] Generalized-UHF theory for the magnetic properties with quasi-relativistic Hamiltonian2004

    • Author(s)
      R.Fukuda, M.Hada, H.Nakatsuji
    • Journal Title

      Recent advances in computational chemistry 5

      Pages: 191-220

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Nuclear Magnetic Shielding Constants of Halogens in X- and X04- (X=F,Cl,Br,I) -Relativistic and Electron-Correlation Effects-2004

    • Author(s)
      H.Tanimura, M.Hada
    • Journal Title

      J.Comp.Chem.Japan 3

      Pages: 153-158

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Relativistic and Electron-Correlation Effects on Magnetizabilities Investigated by the Douglas Kroll Hess Method and the Second-Order Moller-Plesset Perturba-tion Theory

    • Author(s)
      T. Yoshizawa and M. Hada
    • Journal Title

      J. Comp. Chem (in press)

    • Data Source
      KAKENHI-PROJECT-20038040
  • [Journal Article] Magnetic shielding constants calculated by the infinite-order Douglas-Kroll-Hess Method with electron-electron relativistic corrections

    • Author(s)
      J.Seino, M.Hada
    • Journal Title

      J.Chem.Phys. (印刷中)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Journal Article] A Hybrid-Type Data Base: Quantum Chemistry Literature Data Base II-New Concept and New Methodology-

    • Author(s)
      K. Takano, N. Koga, T. Matsushita, K. Hashimoto, H. Hosoya, H. Matsuzawa, U. Nagashima, T. Nishikawa, H. Wasada, S. Yamabe, M. Tachikawa, M. Hada
    • Journal Title

      Bull. Chem. Soc. Japan (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350014
  • [Journal Article] Quantum-Chemical Calculations of Natural Circular Dichroism

    • Author(s)
      Y. Honda and M. Hada
    • Journal Title

      Computing Letters (in press)

    • Data Source
      KAKENHI-PROJECT-20038040
  • [Presentation] アクチノイド化合物に適応可能な高精度相対論的多配置電子相関法の開発2024

    • Author(s)
      阿部穣里, 野田紘平, 増田康人, 樫野理子, 波田雅彦, 中谷直輝, 吉田均, 佐藤有汰留, 岩室寿美果
    • Organizer
      2023年度「アクチノイトの物性化学と応用・原子炉照射医療用RI製造に関する専門研究会 」
    • Invited
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] Relativistic CASPT2 programbased on DIRAC software2024

    • Author(s)
      M. Abe, K. Noda, Y. Masuda, R. Kashino, M. Hada, N. Nakatani, A. Yoshida, A. Sato, S. Iwamuro
    • Organizer
      International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics (MPQCP 2024)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] 相対論的量子化学計算に基づくウラン同位体分別に関する理論的研究2023

    • Author(s)
      佐藤有汰留、阿部穣里、波田雅彦
    • Organizer
      2022 重元素化学研究会
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] 平衡系のウラン同位体分別における電子相関および配位環境に関する理論的研究2023

    • Author(s)
      佐藤有汰留、阿部穣里、波田雅彦
    • Organizer
      第20回同位体科学研究会
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] Relativistic quantum chemical calculations for uranium isotope fractionation in biotic and abiotic systems2023

    • Author(s)
      Minori Abe, Ataru Sato, Masahiko Hada
    • Organizer
      17th International Congress of Quantum Chemistry (ICQC)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] DIRACプログラムを基盤とした相対論的CASPT2プログラムの開発2022

    • Author(s)
      岩室 寿美果,波田 雅彦,阿部 穣里
    • Organizer
      第16回分子科学討論会
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] Theoretical calculation of isotope fractionation in biotic uranium reduction2022

    • Author(s)
      Minori Abe, Ataru Sato, Masahiko Hada
    • Organizer
      REHE 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] Theoretical study of uranium isotope fractionation for 64 U compounds2022

    • Author(s)
      M. Abe, A. Sato, M. Hada
    • Organizer
      Hiroshima University & National Taiwan University Joint Symposium on Chemistry
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] 厳密2成分相対論法に基づく密度行列繰り込み群の新規プログラム開発2022

    • Author(s)
      吉田玲、波田雅彦、中谷直輝、阿部穣里
    • Organizer
      日本放射化学会第66回討論会(2022)
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] Relativistic calculations of isotope fractionation in uranium chemical compound2022

    • Author(s)
      M. Abe, A. Sato, M. Hada
    • Organizer
      Norway-Japan symposium on theoretical and experimental chemistry of complex systems
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] Ab-initio modeling of uranium isotope fractionation in biotic reduction2021

    • Author(s)
      Ataru Sato, Minori Abe, Masahiko Hada
    • Organizer
      Pacifichem2021
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] Uranium isotope fractionation in biological reduction based on the relativistic quantum chemical calculations2021

    • Author(s)
      M. Abe. A. Sato, M. Hada
    • Organizer
      ACS Fall meeting 2021
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] Electronic enhancement factor for nuclear Schiff moment in heavy-element molecules2021

    • Author(s)
      Minori Abe, Takashi Tsutsui, Jorgen Ekman, Bhanu Das, Masahiko Hada
    • Organizer
      Pacifichem2021
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21H01864
  • [Presentation] Relativistic Quantum-Chemical Calculation on Uranium Isotope Fractionation in Biotic Reduction2020

    • Author(s)
      Ataru Sato, Minori Abe, and Masahiko Hada
    • Organizer
      Pure And Applied Chemistry International Conference 2020 (PACCON 2020)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Presentation] A suggestion of Novel Materials for Perovskite Solar Cells from Materials Informatics2020

    • Author(s)
      Shohei Kanno, Yutaka Imamura, and Masahiko Hada
    • Organizer
      Pure And Applied Chemistry International Conference 2020 (PACCON 2020)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] NMRの精密計算と電子EDM探査を目指した相対論的量子化学計算2020

    • Author(s)
      波田 雅彦
    • Organizer
      IQCE量子化学探索講演会2020(特定非営利活動法人量子化学探索研究所)
    • Invited
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Presentation] A suggestion of Novel Materials for Perovskite Solar Cells from Materials Informatics2020

    • Author(s)
      Shohei Kanno, Yutaka Imamura, and Masahiko Hada
    • Organizer
      Pure And Applied Chemistry International Conference 2020 (PACCON 2020)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Presentation] 51V-NMR Chemical Shifts and Analyses of Vanadium Complex Catalysts: A Cooperation of QC calculation and MLR Analysis2019

    • Author(s)
      Jun Yi and Masahiko Hada
    • Organizer
      5th Edition on Global Conference on Catalysis, Chemical Engineering&Technology (CAT2019)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Theoretical study of uranium isotope fractionation by bacteria2019

    • Author(s)
      Ataru Sato, Minori Abe and Masahiko Hada
    • Organizer
      Asia Pacific Association of Theoretical and Computational Chemists (APATCC 2019)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Enhancement factors of parity-and time-reversal-violating effects for monofluorides2019

    • Author(s)
      Ayaki.Sunaga, Srinivasa Prasannaa, Minori Abe, Masahiko Hada, and Bhanu Pratap Das
    • Organizer
      International Summit on OPTICS, PHOTONICS AND LASER TECHNOLOGIES
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] A TD-DFT Study of the XANES spectra for Vanadium Complex Catalyst in Polyolefin Reaction2019

    • Author(s)
      Jun Yi, N.Nakatani, M.Hada, K.Tsutsumi,K.Nomura
    • Organizer
      Pure and Applied Chemistry International Conference 2019 (PACCON)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Theoretical study of uranium isotope fractionation by bacteria2019

    • Author(s)
      Ataru Sato, Minori Abe and Masahiko Hada
    • Organizer
      Asia Pacific Association of Theoretical and Computational Chemists (APATCC 2019)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Presentation] Mechanistic Elucidation of Uranium Isotope Fractionation in Biotic Reduction using Ab-initio Calculations2019

    • Author(s)
      Ataru Sato, Minori Abe, and Masahiko Hada
    • Organizer
      American Geophysical Union Fall meeting 2019
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] 51V-NMR Chemical Shifts and Analyses of Vanadium Complex Catalysts: A Cooperation of QC calculation and MLR Analysis2019

    • Author(s)
      Jun Yi and Masahiko Hada
    • Organizer
      5th Edition on Global Conference on Catalysis, Chemical Engineering&Technology (CAT 2019)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Presentation] Mechanistic Elucidation of Uranium Isotope Fractionation in Biotic Reduction using Ab-initio Calculations2019

    • Author(s)
      06.Ataru Sato, Minori Abe, and Masahiko Hada
    • Organizer
      American Geophysical Union Fall meeting 2019
    • Data Source
      KAKENHI-PROJECT-19K22171
  • [Presentation] Novel Material Search Scheme by Informatics: Application to Perovskite Solar Cell2018

    • Author(s)
      S. Kanno, Y. Imamura, M. Hada
    • Organizer
      Computational Chemistry meets Artificial Intelligence (CC2AI-2018)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Novel Perovskite Material Search by Materials Informatics: Application to Water Splitting Photocatalyst and Solar Cell2018

    • Author(s)
      S. Kanno, Y. Imamura, M. Hada
    • Organizer
      International Conference on Emerging Advanced Nanomaterials (ICEAN) 2018
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Theoretical studies on the XANES spectra of transition metal complexes2018

    • Author(s)
      N. Nakatani, J.Yi, M.Hada
    • Organizer
      The 4th China-Japan-Korea Workshop on Theoretical & Computational Chemistry (CJK-WTCC4)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Relativistic study of parity and time reversal symmetry-violating interaction using atoms and molecules2018

    • Author(s)
      A. Sunaga, M. Abe, B. P. Das, M. Hada
    • Organizer
      6th International Congress of Quantum Chemistry (ICQC)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Analysis of enhancement factors of electron EDM and scalar-pseudoscalar interaction for atoms and molecules2018

    • Author(s)
      A.Sunaga, M. Abe, B. P. Das, M. Hada
    • Organizer
      7th Japan-Czech-Slovakia (JCS) Symposium on Theoretical Chemistry
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Metal NMR Chemical Shifts and Analyses in the Framework of Non-Relativistic and Relativistic Theories2018

    • Author(s)
      M. Hada
    • Organizer
      International Conference on Emerging Advanced Nanomaterials (ICEAN) 2018
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Analysis of hyperfine structure in Dirac theory: anomalous increase of relativistic contraction of outer orbitals2017

    • Author(s)
      A. Sunaga, M. Abe, M. Hada
    • Organizer
      The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Effective electric field for electron’s electric dipole moment in BiO molecule: fcomparison between Dirac CCSD and CASPT22017

    • Author(s)
      T. Tsutsui, M. Abe, B. P. Das, M. Hada
    • Organizer
      The 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics(REHE)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Relativistic Quantum-Chemical Calculations of NMR Chemical Shifts in Molecules Containing Heavy Metals2017

    • Author(s)
      M. Hada
    • Organizer
      The EMN Meeting on Computation and Theory 2017
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Anomalous increase of relativistic effect for hyperfine coupling constant of outer orbitals2017

    • Author(s)
      A. Sunaga, M. Abe, M. Hada
    • Organizer
      The 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics(REHE)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] Quantum-Chemical Calculations on NMR chemical shifts of Molecules Containing Lead2017

    • Author(s)
      M. Hada
    • Organizer
      The Collaborative Conference on Materials Research (CCMR2017)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H03011
  • [Presentation] スピン禁制励起を用いた増感色素の理論的設計2016

    • Author(s)
      菅野 翔平、今村 穣、波田 雅彦
    • Organizer
      日本化学会第96春季年会
    • Place of Presentation
      京都
    • Year and Date
      2016-03-27
    • Data Source
      KAKENHI-PROJECT-26620012
  • [Presentation] Origin of magnetic anisotropy in high spin Co(II) complexes: A Theoretical Perspective2016

    • Author(s)
      Archana Velloth, Yutaka Imamura, Hiroshi Sakiyama, Masahiko Hada
    • Organizer
      Pure and Applied Chemistry International Conference 2016
    • Place of Presentation
      Bankok, Thailand
    • Year and Date
      2016-02-11
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-26620012
  • [Presentation] 13C- and 207Pb-NMR chemical shifts of dirhodio and dilithioplumbole complexes: A quantum chemical assessment2016

    • Author(s)
      Radhika Narayanan, Masaichi Saito, Masahiko Hada
    • Organizer
      Pure and Applied Chemistry International Conference 2016
    • Place of Presentation
      Bankok, Thailand
    • Year and Date
      2016-02-10
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-26620012
  • [Presentation] Correlating magnetic exchange in dinuclear bis(phenolate)-bridged complexes: A computational perspective2015

    • Author(s)
      Archana Velloth, Hiroshi Sakiyama, Masahiko Hada
    • Organizer
      2015 International Chemical Congress of Pacific Basin Societies (Pacifichem2015)
    • Place of Presentation
      Honolulu, USA
    • Year and Date
      2015-12-15
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-26620012
  • [Presentation] Relativistic Quantum-Chemical Calculations of Heavy-Metal NMR Chemical Shifts and Nuclear Spin-Spin Coupling2012

    • Author(s)
      M. Hada , T. Kawamura, M. Abe
    • Organizer
      First International Conference on Emerging Advanced Nanomaterials
    • Place of Presentation
      Brisbane, Australia
    • Invited
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Ab-initio study on ground and excited states of 6Li40Ca and 6Li88Sr2012

    • Author(s)
      G. Gopakumar, M. Abe, M. Hada, .M. Kajita
    • Organizer
      6th Fundamental Physics Using Atoms 2012
    • Place of Presentation
      Sendai, Japan
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] NMR and NICS Calculations of Novel π-Ring Framework Containing Heavy Group-14 Elements2012

    • Author(s)
      T. Kawamura, M. Abe, M. Saito, M. Hada
    • Organizer
      The 14-th International Congress of Quantum Chemistry
    • Place of Presentation
      Colorado, U.S.A.
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 鉛原子を含む芳香族性化合物に関する量子化学的研究2012

    • Author(s)
      河村俊秋, 阿部穣里, 斎藤雅一, 波田雅彦
    • Organizer
      日本コンピュータ化学会2012春季年会
    • Place of Presentation
      東京工業大学大岡山キャンパス
    • Data Source
      KAKENHI-PROJECT-24655018
  • [Presentation] 電子の電気双極子モーメント(EDM)探査のための相対論的分子理論の開発2012

    • Author(s)
      阿部穣里, G. Gopakumar, B. P. Das, 波田雅彦 , D.Mukherjee
    • Organizer
      日本コンピュータ化学会2012春季年会
    • Place of Presentation
      東京工業大学大岡山キャンパス
    • Data Source
      KAKENHI-PROJECT-24655018
  • [Presentation] 鉛原子を含む 5 員環化合物の NMR スペクトルに関する量子化学的研究2012

    • Author(s)
      河村俊秋, 阿部穣里, 斎藤雅一, 波田雅彦
    • Organizer
      第15回理論化学討論会
    • Place of Presentation
      仙台市 福祉プラザ
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 同位体の核の体積効果とBorn-Oppenheimer近似補正を考慮する相対論的理論の構築2012

    • Author(s)
      阿部穣里、根本佳介、今福裕史、波田雅彦
    • Organizer
      日本地球化学会年会
    • Place of Presentation
      九州大学箱崎キャンパス
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 同位体の核の体積効果Born- Oppenheimer 近似補正を考慮する相対論的理論の構築2012

    • Author(s)
      阿部穣里、根本佳介、今福裕史、波田雅彦
    • Organizer
      日本地球化学会年会
    • Place of Presentation
      九州大学箱崎キャンパス文系地区
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 鉛原子を含む芳香族性化合物に関する量子化学的研究2012

    • Author(s)
      河村俊秋, 阿部穣里, 斎藤雅一, 波田雅彦
    • Organizer
      日本コンピュータ化学会 2012 春季年会
    • Place of Presentation
      東京工業大学大岡山キャンパス
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] NMR and NICS Calculations of Novel -Ring Framework Containing Heavy Group-14 Elements2012

    • Author(s)
      T. Kawamura, M.Abe, M. Saito, M. Hada
    • Organizer
      14th International Congress of Quantum Chemistry (ICQC2012)
    • Place of Presentation
      Boulder, USA
    • Data Source
      KAKENHI-PROJECT-24655018
  • [Presentation] Relativistic calcul- ation of effective electric field for electron EDM in molecules2012

    • Author(s)
      M.Abe, G. Gopakumar, B. P. Das,M. Hada,D. Mukherjee
    • Organizer
      6th Fundamental Physics Using Atoms2012
    • Place of Presentation
      Tohoku University, Japan
    • Data Source
      KAKENHI-PROJECT-24655018
  • [Presentation] Relativistic calcul- ation of effective electric field for electron EDM in molecules2012

    • Author(s)
      M.Abe, G. Gopakumar, B. P. Das, M. Hada, D. Mukherjee
    • Organizer
      6th Fundamental Physics Using Atoms2012
    • Place of Presentation
      Tohoku University, Japan
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Relativistic Quantum-Chemical Calculations of Heavy-Metal NMR Chemical Shifts and Nuclear Spin-Spin Coupling2012

    • Author(s)
      M. Hada, T. Kawamura, M. Abe
    • Organizer
      1st Inter- national Congress on Emerging Ad- vanced Nanomaterials (ICEAN)
    • Place of Presentation
      Brisbane, Australia
    • Data Source
      KAKENHI-PROJECT-24655018
  • [Presentation] 同位体の核の体積効果 Born-Oppen- heimer近似補正を考慮する相対論的理論の構築2012

    • Author(s)
      阿部穣里、根本佳介、今福裕史、波田雅彦
    • Organizer
      日本地球化学会年会
    • Place of Presentation
      九州大学箱崎キャンパス文系地区
    • Data Source
      KAKENHI-PROJECT-24655018
  • [Presentation] Ab initio study on ground and excited states of ^6Li^40Ca and ^6Li^88Sr2012

    • Author(s)
      G. Geetha, M. Abe, M. Hada, M. Kajita
    • Organizer
      6th Fundamental Physics Using Atoms2012
    • Place of Presentation
      Tohoku University, Japan
    • Data Source
      KAKENHI-PROJECT-24655018
  • [Presentation] Ab initio study on ground and excited states of 6Li40Ca and 6Li88Sr2012

    • Author(s)
      G. Gopakumar, M.Abe, M. Hada, M. Kajita
    • Organizer
      6th Fundamental Physics Using Atoms2012
    • Place of Presentation
      Tohoku University, Japan
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 電子の電気双極子モーメント(EDM)探査のための相対論的分子理論の開発2012

    • Author(s)
      阿部穣里, G. Gopakumar, B. P. Das, 波田雅彦, D.Mukherjee
    • Organizer
      日本コンピュータ化学会 2012 春季年会
    • Place of Presentation
      東京工業大学大岡山キャンパス
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 反強磁性二核コバルト(II)錯体の電子状態に関する理論的研究2012

    • Author(s)
      豊田泰全、干場興志郎、阿部穣里、崎山博史、波田雅彦
    • Organizer
      日本コンピュータ化学会 2012 年秋季年会
    • Place of Presentation
      山形大学
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] NMR and NICS Calculations of Novel 兀-Ring Framework Containing Heavy Group-14 Elements2012

    • Author(s)
      T. Kawamura, M.Abe, M. Saito, M. Hada
    • Organizer
      14th International Congress of Quantum Chemistry(ICQC2012)
    • Place of Presentation
      Boulder, USA
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 反強磁性二核コバルト(II)錯体の電子状態に関する理論的研究2012

    • Author(s)
      豊田泰全、干場興志郎、阿部穣里、崎山博史、波田雅彦
    • Organizer
      日本コンピュータ化学会 2012 年秋季年会
    • Place of Presentation
      山形大学
    • Data Source
      KAKENHI-PROJECT-24655018
  • [Presentation] 鉛原子を含む5員環化合物のNMRスペクトルに関する量子化学的研究2012

    • Author(s)
      河村俊秋、阿部穣里、斎藤雅一、波田雅彦
    • Organizer
      第15回理論化学討論会
    • Place of Presentation
      仙台市福祉プラザ
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 鉛原子を含む 5 員環化合物の NMR スペクトルに関する量子化学的研究2012

    • Author(s)
      河村俊秋, 阿部穣里, 斎藤雅一, 波田雅彦
    • Organizer
      第15回理論化学討論会
    • Place of Presentation
      仙台市福祉プラザ
    • Data Source
      KAKENHI-PROJECT-24655018
  • [Presentation] Relativistic calculation of effective electric field for electron EDM in molecules2012

    • Author(s)
      M. Abe, G. Gopakumar, B. P. Das, M. Hada, D. Mukherjee
    • Organizer
      6th Fundamental Physics Using Atoms 2012
    • Place of Presentation
      Sendai, Japan
    • Invited
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 反強磁性二核コバルト(II)錯体の電子状態に関する理論的研究2012

    • Author(s)
      豊田泰全、干場興志郎、阿部穣里、崎山博史、波田雅彦
    • Organizer
      日本コンピュータ化学会2012年秋季年会
    • Place of Presentation
      山形大学
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Relativistic Quantum-Chemical Calculations of Heavy-Metal NMR Chemical Shifts and Nuclear Spin-Spin Coupling2012

    • Author(s)
      M. Hada, T. Kawamura, M. Abe
    • Organizer
      1stInternational Congress on Emerging Advanced Nanomaterials (ICEAN)
    • Place of Presentation
      Brisbane, Australia
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] XLi 分子の振動遷移周波数の精密計測(X は II 族原子の偶数同位体)2011

    • Author(s)
      梶田雅稔、Geetha Gopakumar、阿部穣里、波田雅彦
    • Organizer
      日本物理学会第66回年次大会
    • Place of Presentation
      新潟大学五十嵐キャンパス
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Ab initio study of permanent electric dipole moment and radiative lifetimes of alkali-earth-Li molecules2011

    • Author(s)
      G. Gopakumar,M.Abe, M.Kajita, M. Hada
    • Organizer
      5th Asian Pacific Conference of Theoretical and Comput- ational Chemistry (APCTCC5)
    • Place of Presentation
      Rotorua, New Zealand
    • Data Source
      KAKENHI-PROJECT-24655018
  • [Presentation] ^<195>Pt-NMR chemical shifts of Platinum porphyrins in the framework of the IODK Method2011

    • Author(s)
      M.Hada
    • Organizer
      9^<th> Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC)
    • Place of Presentation
      Santiago de Compostela, Spain
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Ab initio study of permanent electric dipole moment and radiative lifetimes of alkali-earth-Li molecules2011

    • Author(s)
      G. Gopakumar, M.Abe, M.Kajita, M. Hada
    • Organizer
      5th Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCC5)
    • Place of Presentation
      Rotorua, New Zealand
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Relativistic mole- cular calculations for searches of the electron electric-dipole-moment2011

    • Author(s)
      M.Abe, G. Gopakumar, B. P. Das, M. Hada,D. Mukherjee
    • Organizer
      5th Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCC5)
    • Place of Presentation
      Rotorua, New Zealand
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] NMR chemical shifts and Aromacity of Cyclic π -electron Systems2011

    • Author(s)
      H. Tanimura, Y. Honda, K. Sugiura, and M. Hada
    • Organizer
      9th International Conference of Computational Methods in Sciences and Engineering (ICCMSE2011)
    • Place of Presentation
      Halkidiki, Greece
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] スピン依存高次相対論を含む GUHF-CC 波動関数を参照とする励起状態計算(3)2011

    • Author(s)
      染野秀介、松岡登行、波田雅彦
    • Organizer
      日本コンピュータ化学会 2011 年秋季年会
    • Place of Presentation
      福井商工会議所
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Theoretical study of 63Cu-NMR chemical shift and line width of copper(I) complex2011

    • Author(s)
      D. Yamaki, K. Hoshiba, H. Fujii, M. Hada
    • Organizer
      Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2011)
    • Place of Presentation
      Santiago de Compostela, Spain
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Syntheses and Photochemistries of Shape Persistent Macrocycles Based on Porphyrin and Pyrene2011

    • Author(s)
      K. Sugiura, K. Yamashita, M. S. Asano, and M. Hada
    • Organizer
      9th International Conference of Computational Methods in Sciences and Engineering (ICCMSE2011)
    • Place of Presentation
      Halkidiki, Greece
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 195Pt-NMR chemical shifts of platinum porphyrins in the framework of the IODK Method2011

    • Author(s)
      M. Hada
    • Organizer
      Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2011)
    • Place of Presentation
      Santiago de Compostela, Spain
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] スピン依存高次相対論を含む GUHF-CC 波動関数を参照とする励起状態計算(2)2011

    • Author(s)
      染野秀介、松岡登行、波田雅彦
    • 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
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Excited States in the framework of the generalized UHF coupled-cluster wave function including higher-order spin dependent terms2011

    • Author(s)
      S. Someno, J. Seino, T. Matsuoka, M. Hada
    • Organizer
      Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2011)
    • Place of Presentation
      Santiago de Compostela, Spain
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 銅(I)錯体の 63Cu-NMR 化学シフト線幅に関する量子化学的研究(2)2010

    • Author(s)
      干場興志郎、山木大輔、 藤井浩、 波田雅彦
    • Organizer
      日本コンピュータ化学会 2010年秋季年会
    • Place of Presentation
      長岡技術科学大学
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] RELATIVISTIC AB INITIO CALCULATIONS FOR NUCLEAR VOLUME EFFECTS IN ISOTOPE SEPARATIONS2010

    • Author(s)
      M.Abe, S.Suzuki, Y.Fujii, M.Hada
    • Organizer
      Joint International Conference on Supercomputing in Nuclear Applications and Monte Carlo 2010 (SNA+MC2010)
    • Place of Presentation
      一ツ橋メモリアルホール、東京
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Presentation] THEORETICAL STUDY OF NUCLEAR VOLUME EFFECTS IN URANIUM ENRICHMENT2010

    • Author(s)
      M.Abe, S.Suzuki, Y.Fujii, M.Hada
    • Organizer
      The Third International Symposium on Innovative Nuclear Energy Systems (INES-3)
    • Place of Presentation
      東京工業大学
    • Year and Date
      2010-10-31
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Presentation] GUHF 波動関数を参照する EOM-CC 法によるスピン軌道分裂の計算2010

    • Author(s)
      松岡登行、染野秀介、 波田雅彦
    • Organizer
      日本コンピュータ化学会 2010年秋季年会
    • Place of Presentation
      長岡技術科学大学
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Nuclear Magnetic Shielding Constants in the framework of the infinite-order Douglas-Kroll (IODK) theory2010

    • Author(s)
      M.Hada
    • Organizer
      Relativistic Effects in Heavy Elements (REHE)2010
    • Place of Presentation
      Beijin, China
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Presentation] 磁気円ニ色性の相対論的取扱に関する研究2010

    • Author(s)
      本田康、清野淳司、染野秀介、波田雅彦
    • Organizer
      日本コンピュータ化学会 2010年秋季年会
    • Place of Presentation
      長岡技術科学大学
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] THEORETICAL STUDY OF NUCLEAR VOLUME EFFECTS IN URANIUM ENRICHMENT2010

    • Author(s)
      M. Abe, S. Suzuki, Y. Fujii, and M. Hada
    • Organizer
      The Third International Symposium on Innovative Nuclear Energy Systems(INES-3)
    • Place of Presentation
      Tokyo, Japan
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Presentation] Magnetic properties and excited states in the framework of the infinite-order Douglas-Kroll Method2010

    • Author(s)
      M. Hada
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem2010)
    • Place of Presentation
      Honolulu, USA
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] A hybrid-type Data Base: Quantum Chemistry Literature Data Base II- New Concept and New Methodology-2010

    • Author(s)
      Keiko Takano, Nobuaki Koga, Toshio Matsushita, Kenro Hashimoto, Haruo Hosoya1, Hidenori Matsuzawa, Umpei Nagashima, Takeshi Nishikawa, Hiroaki Wasada, Shinichi Yamabe, Masanori Tachikawa, Masahiro Ehara, Masahiko Hada
    • Organizer
      第13回理論化学討論会
    • Place of Presentation
      北海道大学Sapporo
    • Data Source
      KAKENHI-PROJECT-19350014
  • [Presentation] RELATIVISTIC AB INITIO CALCULATIONS FOR NUCLEAR VOLUME EFFECTS IN ISOTOPE SEPARATIONS2010

    • Author(s)
      M. Abe, S. Suzuki, Y. Fujii, and M. Hada
    • Organizer
      Joint International Conference on Supercomputing in Nuclear Applications and Monte Carlo 2010(SNA+MC2010)
    • Place of Presentation
      Hitotsubashi Memorial Hall Tokyo, Japan
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Presentation] Ab initio molecular orbital analysis of nuclear volume effects in uranium isotope fractionations2010

    • Author(s)
      M. Abe,Y. Fujii, T.Suzuki, M. Hada
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem2010)
    • Place of Presentation
      Honolulu, USA
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Magnetic properties and excited states in the framework of the infini-te-order Douglas-Kroll Method2010

    • Author(s)
      M.Hada
    • Organizer
      Pacifichem 2010 Symposium #138
    • Place of Presentation
      Hawaii, USA
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Presentation] Calculations of CD/MCD spectra and their relativistic effects2010

    • Author(s)
      Y. Honda, T. Matsuoka, S. Someno, M. Hada
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem2010)
    • Place of Presentation
      Honolulu, USA
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] 原子核体積は化学反応にどれだけ影響するか:同位体分別の量子化学的研究2010

    • Author(s)
      阿部穣里、波田雅彦
    • Organizer
      日本コンピュータ化学会 2010年秋季年会
    • Place of Presentation
      長岡技術科学大学
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Paramagnetic 13-C NMR chemical shifts of Fe-bound cyanide in heme proteins:Model-size dependency2010

    • Author(s)
      D.Yamaki, M. Hada
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem2010)
    • Place of Presentation
      Honolulu, USA
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Nuclear Magnetic Shielding Constants in the framework of the infinite-order Douglas-Kroll (IODK) theory2010

    • Author(s)
      M.Hada, J.Seino
    • Organizer
      9th Relativistic Effects in Heavy-Element Chemistry and Physics (REHE-2010)
    • Place of Presentation
      Beijing, China
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Ab initio study of ground and low-lying excited states of CaH+ molecule2010

    • Author(s)
      M.Abe, M.Kajita, Y. Moriwaki, M. Hada
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem2010)
    • Place of Presentation
      Honolulu, USA
    • Data Source
      KAKENHI-PROJECT-22350010
  • [Presentation] Ab initio molecular orbital analysis of nuclear volume effects in uranium isotope fractionations2010

    • Author(s)
      M. Abe, S. Suzuki, Y. Fujii, and M. Hada
    • Organizer
      The international Chemical Congress of Pacific Basin Societies"(PACIFICHEM2010)
    • Place of Presentation
      Honolulu, Hawaii, USA
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Presentation] Paramegnetic ^<13>C NMR Chemical Shifts of Iron-Bound Cyani-de Ions in Heme Protein Environments2010

    • Author(s)
      M.Hada
    • Organizer
      6th International Conference on Porphyrins and Phthalocyanines (ICPP2010)
    • Place of Presentation
      New Mexico, USA
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Presentation] Ab initio molecular orbital analysis of nuclear volume effects in uranium isotope fractionations2010

    • Author(s)
      M.Abe, S.Suzuki, Y.Fujii, M.Hada
    • Organizer
      The international Chemical Congress of Pacific Basin Societies" (PACIFICHEM2010)
    • Place of Presentation
      Honolulu Hawaii
    • Data Source
      KAKENHI-PROJECT-22655006
  • [Presentation] Two-component Relativistic Calculations of Heavy-Element NMR Chemical Shifts by the Second-Order and Infinite-Order Douglas-Kroll Method s2009

    • Author(s)
      波田雅彦
    • Organizer
      The 3^<rd> Japan-Czech-Slovak Joint Symposium for Theoretical/Computational Chemistry
    • Place of Presentation
      ブラティスラバ(スロバキア)
    • Year and Date
      2009-09-10
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Presentation] Quantum-Chemical Analysis of Paramagnetic 13C NMR Shifts of Iron-bound Cyanide Ions in Heme-Protein Environments2009

    • Author(s)
      山木大輔、波田雅彦
    • Organizer
      The 7^<th> International Conference of Computational Methos in Sciences and Engineering
    • Place of Presentation
      ロードス島(ギリシャ)
    • Year and Date
      2009-09-30
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Presentation] 電子相関を考慮した磁気円二色性の研究2008

    • Author(s)
      本田康、中辻博、波田雅彦
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Presentation] Applicability of Two-Component Relativistic Theory Based on the intim-Order Foldv-Wouthuysen Transformation in Many-Electron Systems2008

    • Author(s)
      J. Seino and M. Hada
    • Organizer
      WATOC2008
    • Place of Presentation
      Sydney (Australia)
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Presentation] An Endeavor at Constructing an Accurate Two-Component Relativistic Method for Heavy and super-Heavy Elements2008

    • Author(s)
      M. Hada and J. Seino
    • Organizer
      TACC2008
    • Place of Presentation
      Shanghai (China)
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Presentation] Analytical Energy Gradient Method and Picture Change Correction in the Infinite-Order Foldy-Wouthuysen Transformation Method2008

    • Author(s)
      J. Seino, W. Uesugi, and M. Hada
    • Organizer
      Computational Chemistry Conference 2008, Computational Biophysics with Chemical Accuracy
    • Place of Presentation
      Antigua
    • Data Source
      KAKENHI-PROJECT-19350014
  • [Presentation] 2成分型相対論における2電子項の精度検討-無限次FW変換法の拡張-2008

    • Author(s)
      清野淳司、波田雅彦
    • Organizer
      第11回理論化学討論会
    • Place of Presentation
      慶応義塾大学
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Presentation] Development of Accurate Two-Component Relativistic Methods and Calculations of Magnetic Properties of Molecules containing Heavy-Elements2008

    • Author(s)
      M. Hada, et.al.
    • Organizer
      1^<st> CMD International Symposium
    • Place of Presentation
      Seoul(Korea)
    • Data Source
      KAKENHI-PROJECT-20038040
  • [Presentation] 種々のカルコゲン化合物の吸収および円二色性スペクトルに関する理論的研究2007

    • Author(s)
      本田 康、栗原 篤史、波田 雅彦、中辻 博
    • Organizer
      第10回理論化学討論会
    • Place of Presentation
      名古屋大学
    • Data Source
      KAKENHI-PROJECT-19029037
  • 1.  NAKATUJI Hiroshi (90026211)
    # of Collaborated Projects: 6 results
    # of Collaborated Products: 7 results
  • 2.  ABE MINORI (60534485)
    # of Collaborated Projects: 4 results
    # of Collaborated Products: 40 results
  • 3.  NAKAI Hiromi (00243056)
    # of Collaborated Projects: 3 results
    # of Collaborated Products: 0 results
  • 4.  EHARA Masahiro (80260149)
    # of Collaborated Projects: 3 results
    # of Collaborated Products: 2 results
  • 5.  FUJII Hiroshi (80228957)
    # of Collaborated Projects: 3 results
    # of Collaborated Products: 8 results
  • 6.  HASEGAWA Junya (30322168)
    # of Collaborated Projects: 2 results
    # of Collaborated Products: 0 results
  • 7.  YAMABE Shinichi (00109117)
    # of Collaborated Projects: 2 results
    # of Collaborated Products: 0 results
  • 8.  NAGASE Shigeru (30134901)
    # of Collaborated Projects: 2 results
    # of Collaborated Products: 0 results
  • 9.  NAGASHIMA Umpei (90164417)
    # of Collaborated Projects: 2 results
    # of Collaborated Products: 3 results
  • 10.  KOGA Nobuaki (80186650)
    # of Collaborated Projects: 2 results
    # of Collaborated Products: 3 results
  • 11.  KUDUVA RADHAKRISHNAN VIGNESH
    # of Collaborated Projects: 2 results
    # of Collaborated Products: 0 results
  • 12.  TAKANO Keiko (00143701)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 3 results
  • 13.  MATSUSHITA Toshio (80229468)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 14.  OKAZAKI Susumu (70194339)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 15.  AOYAGI Mutsumi (00260026)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 16.  MATSUZAWA Hidenori (30260847)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 3 results
  • 17.  WASADA Hiroaki (90240796)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 3 results
  • 18.  HASHIMOTO Kenro (40202254)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 3 results
  • 19.  NANBU Shinkou (00249955)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 20.  TACHIKAWA Masanori (00267410)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 2 results
  • 21.  NISHIKAWA Takeshi (50357703)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 2 results
  • 22.  KURAHASHI Takuya (90353432)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 23.  TENNO Seiichiro (00270471)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 24.  NAKANO Haruyuki (90251363)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 25.  YANAI Takeshi (00462200)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 26.  OGURA Takashi (70183770)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 27.  ADACHI Shinichi (60260220)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 28.  加藤 重樹 (20113425)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 2 results
  • 29.  榊 茂好 (20094013)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 30.  森田 明弘 (70252418)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 31.  三木 定雄 (30135537)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 32.  胡 振明 (40283634)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 33.  豊田 和男 (60347482)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 34.  中谷 直輝 (00723529)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 3 results
  • 35.  USHIO Jiro
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 36.  TADA Tsukasa
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 37.  IMAMURA Yutaka
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 8 results
  • 38.  MIYAZAKI Mitsuhiko
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results
  • 39.  Furukawa Shunsuke
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 3 results
  • 40.  佐伯 昭紀
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results
  • 41.  松下 叔夫
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 3 results
  • 42.  山辺 信一
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 3 results
  • 43.  福島 孝典
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results
  • 44.  斎藤 雅一
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 2 results
  • 45.  田代 基慶
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 2 results
  • 46.  中西 和郎
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results
  • 47.  林 聡子
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results
  • 48.  藤井 正明
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results
  • 49.  吉田 将己
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results

URL: 

Are you sure that you want to link your ORCID iD to your KAKEN Researcher profile?
* This action can be performed only by the researcher himself/herself who is listed on the KAKEN Researcher’s page. Are you sure that this KAKEN Researcher’s page is your page?

この研究者とORCID iDの連携を行いますか?
※ この処理は、研究者本人だけが実行できます。

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi