KOSEKI Shiro 小関史朗

… Alternative Names

小関史朗コセキシロウ

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Researcher Number	80252328
Affiliation (based on the past Project Information) *help	2023: 東北大学, 理学研究科, 学術研究員 2022: 大阪公立大学, 大学院理学研究科, 教授 2012 – 2021: 大阪府立大学, 理学(系)研究科(研究院), 教授 2015: 大阪府立大学, 大学院理学系研究科, 教授 2011: 大阪府立大学, 大学院・理学系研究科, 教授 … More 2007 – 2009: Osaka Prefecture University, 理学系研究科, 教授 2005: 大阪府立大学, 理学系研究科, 教授 2001 – 2004: 大阪府立大学, 総合科学部, 教授 1997 – 2001: 三重大学, 工学部, 助教授 1995 – 1996: 三重大学, 教育学部, 助教授 Less
Review Section/Research Field	Principal Investigator Science and Engineering / Basic Section 32020:Functional solid state chemistry-related / Physical chemistry Except Principal Investigator Physical chemistry / Organic chemistry / Medium-sized Section 21:Electrical and electronic engineering and related fields / Electronic materials/Electric materials / 物質変換 / Chemistry
Keywords	Principal Investigator スピン軌道相互作用 / 発光層 / 項間交差 / 内部転換 / 遷移モーメント / 蛍光と燐光 / 有機EL / 全電子基底関数 / ECP基底関数 / 動的電子相関効果 … More / 非経験的分子軌道法 / 解離エネルギー曲線 / スピン軌道相互作用効果 / 遷移金属水素化物 / MCSCF波動関数 / 分子シミュレーション / 理論シミュレーション / 量子化学計算 / 正孔輸送材 / キャリア移動度 / アモルファス有機半導体 / 電子注入・輸送層 / 電子注入、輸送層 / 分子デバイス設計 / 量子制御理論 / 電場中の解離反応 / ポテンシャルエネルギー面 / 分子軌道並列計算 / MCSCF+SOCI波動関数 / 有機金属化合物 / 遷移金属元素 / GAMESS / 分子軌道法 … More Except Principal Investigator 量子化学計算 / 多電子ダイナミクス / 逆構造有機発光ダイオード / Gaussian / GAMESS / TCGMSG / PVM / 原子分割エネルギー / 高次高調波発生 / 自然軌道 / 分子イメージング / 時間依存化学ポテンシャル / 有機発光ダイオード / 有機発光ダイオード / 電子物性予測 / 有機アモルファス半導体 / マイクロフローリアクター / 高速インピーダンス分光系 / フローリアクター / 熱活性化遅延蛍光材料 / 燐光発光材料 / デバイスシミュレーション / 機械学習 / デバイス物理 / 有機合成 / 新規塗布型発光層 / 分子モーター / クーロン爆発イメージング / ポリヒドロキシフラーレン / 電子ダイナミクス / X線自由電子レーザー / 1電子有効ポテンシャル / クーロン爆発 / 光駆動分子モーター / DNA鎖切断 / ヒドロキシルラジカル / 非断熱遷移 / 強レーザーパルス / １電子有効ポテンシャル / Reactive Intermediates / Benzocyclobutenylidene / Carbenes / Laser Flash Photolysis / Time-resolved IR Spectroscopy / 赤外測光装置 / 活性中間体 / ベンゾシクロブテニリデン / カルベン / レーザー閃光光分解 / 時間分解赤外測光 / Large Molecules / Molecular Orbital Calculations / Parallelization / MPI / 大規模有機分子 / パラレル化 / Triplet Carbenes / Radicals / Open-shell Organic Molecules / User-Friendly / Menue / Interface / Software / Molecular Orbital Theoretical Calculations / 三重項カルベン / ラジカル / 開殻有機分子 / ユーザーフレンドリー / メニュー画面 / インターフェイス / ソフトウエア / MO理論計算 / 電子波束動力学 / 軌道化学ポテンシャル / 光波形整形 / 反応動力学 / 電子波速動力学 / 時間分解分子イメージング / クーロン爆破 / レーザー制御 / 化学反応動力学 / Stone-Wales 転位 / 差分法 / Stone-Wales転位 / 電子相関 / 反応制御 / 光イオン化 / 選択的振動モード励起 / フラーレン / 近赤外光イオン化 / 多配置時間依存発展法 / 化学ポテンシャル / 時間依存自然軌道 / C_<60> フラーレン / 強レーザー場イオン化 / 多配置時間依存ハートリー-フォック法 / 電子波束 / 磁気的測定 / 電子スピン共鳴スペクトル / レーザ閃光光分解 / 熱力学的安定化 / 開殻電子構造 / ポリジアゾ化合物 / 有機磁性素材 / 高スピンポリカルベン / SQUID / ESR / 光分解 / ジアゾ化合物 / 速度論的安定化 / 長寿命三重項カルベン Less

Development of organic semiconductors and their application to light-emitting devices by means of machine learning approach and quantum chemical calculation
- Principal Investigator
  
  Naito Hiroyoshi
- Project Period (FY)
  2021 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Review Section
  
  Medium-sized Section 21:Electrical and electronic engineering and related fields
- Research Institution
  Osaka Metropolitan University
  Osaka Prefecture University
Establishment of Innovative Theoretical Approaches for the Design of Amorphous Organic SemiconductorsPrincipal Investigator
- Principal Investigator
  
  KOSEKI SHIRO
- Project Period (FY)
  2020 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32020:Functional solid state chemistry-related
- Research Institution
  Osaka Metropolitan University
  Osaka Prefecture University
Theory and fabrication of printable inverted organic light-emitting diodes for flexible devices
- Principal Investigator
  
  Naito Hiroyoshi
- Project Period (FY)
  2017 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Electronic materials/Electric materials
- Research Institution
  Osaka Prefecture University
Reaction dynamics of nano- and bio-molecules with multiple reaction sites and its atom-resolved energy picture
- Principal Investigator
  
  Kono Hirohiko
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Tohoku University
Investigation of the multielectron dynamics of chemical reactions based on time-dependent molecular orbital picture: Its development and experimental verification
- Principal Investigator
  
  Kono Hirohiko
- Project Period (FY)
  2012 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Tohoku University
Development of electronic dynamics methods and their application to time-resolved molecular imaging
- Principal Investigator
  
  KONO Hirohiko
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Tohoku University
有機EL燐光材料の理論的設計Principal Investigator
- Principal Investigator
  
  小関史朗
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka Prefecture University
有機EL燐光材料の理論的設計Principal Investigator
- Principal Investigator
  
  小関史朗
- Project Period (FY)
  2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka Prefecture University
電場中の分子の電子状態とその反応性に関する理論的研究Principal Investigator
- Principal Investigator
  
  小関史朗
- Project Period (FY)
  2002 – 2005
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka Prefecture University
三重項有機分子の安定化とその複合化による磁性分子素材の構築
- Principal Investigator
  
  TOMIOKA Hideo
- Project Period (FY)
  2000 – 2004
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Chemistry
- Research Institution
  Mie University
分子デバイス設計を目的とした有機金属化合物の安定性と反応性に関する理論的研究-スピン軌道相互作用効果の理論的見積もり-Principal Investigator
- Principal Investigator
  
  小関史朗
- Project Period (FY)
  2000
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Mie University
分子デバイス設計を目的とした有機金属化合物の安定性と反応性に関する理論的研究-スピン軌道相互作用効果の理論的見積もり-Principal Investigator
- Principal Investigator
  
  小関史朗
- Project Period (FY)
  1999
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Mie University
TIME-RESOLVED IR SPECTROMETRIC DETECTION SYSTEM FOR KINETIC AND STRUCTURAL STUDIES OF REACTIVE INTERMEDIATES AT AMBIENT TEMPERATURE
- Principal Investigator
  
  TAKAHASHI Yasutake
- Project Period (FY)
  1999 – 2000
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  物質変換
- Research Institution
  MIE UNIVERSITY
Development of Theoretical Calculation System for Computationally Demanding Molecules with High Cost-Performance
- Principal Investigator
  
  TOMIOKA Hideo
- Project Period (FY)
  1997 – 1998
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Organic chemistry
- Research Institution
  Mie University
有機金属化合物の電子状態とその反応性に関する理論的研究Principal Investigator
- Principal Investigator
  
  小関史朗
- Project Period (FY)
  1996
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Mie University
Developement of User-Friendly System of Theoretical Calculations for Organic Experimentalists
- Principal Investigator
  
  TOMIOKA Hideo
- Project Period (FY)
  1995 – 1996
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Organic chemistry
- Research Institution
  MIE UNIVERSITY

[Book] Progress in Ultrafast Intense Laser Science2021
- Author(s)
  Hirohiko Kono, Shu Ohmura, Tsuyoshi Kato, Hideki Ohmura, and Shiro Koseki
- Total Pages
  25
- Publisher
  Springer
- ISBN
  9783030750893
- Data Source
  KAKENHI-PROJECT-20H02716
[Book] "Ab Initio Quantum Dynamical Study on Ultrafast Nonradiative Transition Pathways of Pyrazine" in "Ultrafast Phenomena XIX", edited by K. Yamanouchi, S. Cundiff, R. D. Vivie-Riedle, M. Kuwata-Gonokami and L. DiMauro2015
- Author(s)
  M. Kanno, Y. Ito, N. Shimakura, S. Koseki, H. Kono and Y. Fujimura
- Total Pages
  824
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-24245001
[Book] 「金属錯体の量子・計算化学」（山口兆，榊茂好，増田秀樹編著）　第２章　２．１　光励起状態とスピン変換2014
- Author(s)
  小関史朗
- Total Pages
  529
- Publisher
  三共出版
- Data Source
  KAKENHI-PROJECT-24245001
[Book] “機能性色素の科学“（中澄博行編）第３章　色素の理論計算2013
- Author(s)
  小関史朗
- Total Pages
  353
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-24245001
[Book] Natural orbital analysis of ultrafast multielectron dynamics of molecules inMultiphoton Processes and Attosecond Physics2012
- Author(s)
  H. Kono, T. Oyamada, T. Kato and S. Koseki
- Publisher
  Springer (in press)
- Data Source
  KAKENHI-PROJECT-21350005
[Book] "Natural orbital analysis of ultrafast multielectron dynamics of molecules" in "Multiphoton Processes and Attosecond Physics"2012
- Author(s)
  H.Kono, T.Oyamada, T.Kato, S.Koseki
- Publisher
  Springer(In press)
- Data Source
  KAKENHI-PROJECT-21350005
[Book] 3章分子サイズの電気回路-分子設計・合成から評価まで-2010
- Author(s)
  小関史朗, 池田浩, 八木繁幸, 内藤裕義
- Publisher
  大阪府立大学21世紀科学機構
- Data Source
  KAKENHI-PROJECT-20038042
[Book] Wavepacket Dynamics of Molecules in Intense Laser Fields Progress in Ultrafast Intense Laser Science edited by Kaoru Yamanouchi, See Leang Chin, Pierre Agostini, and Gaetano Ferrante, Vol.4, Chapter 32009
- Author(s)
  Hirohiko Kono, Katsunori Nakai, Manabu Kanno, Yukio Sato, Shiro Koseki, Tsuyoshi Kato, Yuichi Fujimura
- Publisher
  Springer Series in Chemical Physics
- Data Source
  KAKENHI-PROJECT-20038042
[Book] Recent Advances in Relativistic Molecular Theory, Vol.52004
- Author(s)
  D.G.Federov, M.W.Schmidt, S.Koseki, M.S.Gordon
- Total Pages
  30
- Publisher
  World Scientific, Singapore
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Computational Approach for Molecular Design of Small Organic Molecules with High Hole Mobilities in Amorphous Phase Using Random Forest Technique and Computer Simulation Method2023
- Author(s)
  Nakaguro Keijin、Mitsuta Yuki、Koseki Shiro、Oshiyama Tomohiro、Asada Toshio
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 96 Issue: 10 Pages: 1099-1107
- DOI
  10.1246/bcsj.20230130
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K05024, KAKENHI-PROJECT-21H04564
[Journal Article] Climbing end image algorithm to locate transition states2021
- Author(s)
  Asada Toshio、Sawada Nozomi、Haruta Mamoru、Koseki Shiro
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 775 Pages: 138658-138658
- DOI
  10.1016/j.cplett.2021.138658
- NAID
  120007044345
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K21007, KAKENHI-PROJECT-19K05375, KAKENHI-PROJECT-20H02716
[Journal Article] Theoretical Design of Blue-Color Phosphorescent Complexes for Organic Light-Emitting Diodes: Emission Intensities and Nonradiative Transition Rate Constants in Ir(ppy)<sub>2</sub>(acac) Derivatives2021
- Author(s)
  Koseki Shiro、Yoshii Masaki、Asada Toshio、Fujimura Yuichi、Matsushita Takeshi、Yagi Shigeyuki
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 125 Issue: 50 Pages: 10604-10614
- DOI
  10.1021/acs.jpca.1c08261
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05375, KAKENHI-PROJECT-21H04564, KAKENHI-PROJECT-20H02716, KAKENHI-PROJECT-20K21007
[Journal Article] Exploring the Reaction Paths on the Potential Energy Surfaces of the S1 and T1 States in Methylenecyclopropane2020
- Author(s)
  Koseki Shiro、Haruta Mamoru、Sawada Nozomi、Asada Toshio
- Journal Title
  
  Photochemistry and Photobiology
  
  Volume: 97 Issue: 1 Pages: 126-135
- DOI
  10.1111/php.13326
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05375, KAKENHI-PROJECT-20K21007, KAKENHI-PROJECT-20H02716
[Journal Article] Analysis of the multielectron dynamics in intense laser-induced ionization of CO by the time-dependent effective potentials for natural orbitals"2020
- Author(s)
  S.Ohmura, T.Kato, H.Ohmura, S.Koseki, H.Kono
- Journal Title
  
  J.Phys.B
  
  Volume: -
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-16H04091
[Journal Article] Analysis of the multielectron dynamics in intense laser-induced ionization of CO by the time-dependent effective potentials for natural orbitals2020
- Author(s)
  Shu Ohmura, Tsuyoshi Kato, Hideki Ohmura, Shiro Koseki, and Hirohiko Kono.
- Journal Title
  
  Journal of Physics B: At. Mol. Opt. Phys.
  
  Volume: 53 Issue: 18 Pages: 184001-184001
- DOI
  10.1088/1361-6455/ab9f0e
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H02716
[Journal Article] Time-dependent effective potential for the ultrafast correlated electron dynamics of molecules in intense laser fields: Application to anisotropic ionization of CO2020
- Author(s)
  Hirohiko Kono, Shu Ohmura, Tsuyoshi Kato, Hideki Ohmura, and Shiro Koseki.
- Journal Title
  
  Journal of Physics: Conference Series
  
  Volume: 1412 Issue: 4 Pages: 042004-042004
- DOI
  10.1088/1742-6596/1412/4/042004
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H02716
[Journal Article] Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods2019
- Author(s)
  Koseki Shiro、Matsunaga Nikita、Asada Toshio、Schmidt Michael W.、Gordon Mark S.
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 123 Issue: 12 Pages: 2325-2339
- DOI
  10.1021/acs.jpca.8b09218
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05664, KAKENHI-PROJECT-19K05375, KAKENHI-PROJECT-17H01265
[Journal Article] Computational approach for molecular design using free energy contribution analysis2018
- Author(s)
  Toshio Asada, Pradipta Bandyopadhyay, Shiro Koseki
- Journal Title
  
  AIP. Conf. Proc.
  
  Volume: 2040 Pages: 20016-20016
- DOI
  10.1063/1.5079058
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01265, KAKENHI-PROJECT-16K05664
[Journal Article] An improved reaction path optimization method using a chain of conformations2018
- Author(s)
  T.Asada, N.Sawada, T.Nishikawa, and S.Koseki
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume: 699 Pages: 255-260
- DOI
  10.1016/j.cplett.2018.03.058
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05664, KAKENHI-PROJECT-17H01265
[Journal Article] A single-electron picture based on the multiconfiguration time-dependent Hartree?Fock method: application to the anisotropic ionization and subsequent high-harmonic generation of the CO molecule2018
- Author(s)
  S. Ohmura, T. Kato, T. Oyamada, S. Koseki, H. Ohmura, H. Kono
- Journal Title
  
  Journal of Physics B: Atomic, Molecular and Optical Physics
  
  Volume: 51 Issue: 3 Pages: 034001-034001
- DOI
  10.1088/1361-6455/aa9e45
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16H04091, KAKENHI-PROJECT-16H04103, KAKENHI-PROJECT-17H01265
[Journal Article] Excitation Mechanisms in Moderate-Energy Li+-He Collisions2018
- Author(s)
  Shigetomo Kita, Jun Itaya, Yugo Sawatari, Tadanobu Tabata, Takeo Hayashi, Noriyuki Shimakura, and Shiro Koseki.
- Journal Title
  
  J. Phys. Soc. Jpn.
  
  Volume: 87 Issue: 2 Pages: 024302-024302
- DOI
  10.7566/jpsj.87.024302
- NAID
  40021463293
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17H01265
[Journal Article] An improved reaction path optimization method using a chain of conformations2018
- Author(s)
  Toshio Asada, Nozomi Sawada, Takuya Nishikawa, and Shiro Koseki.
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 51
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17H01265
[Journal Article] "Ultrafast nonradiative transition pathways in photo-excited pyrazine: Ab initio analysis of time-resolved vacuum ultraviolet photoelectron spectrum"2018
- Author(s)
  Benoit Mignolet, Manabu Kanno, Noriyuki Shimakura, Shiro Koseki, Francoise Remacle, Hirohiko Kono, Yuichi Fujimura"
- Journal Title
  
  Chem. Phys.
  
  Volume: 515 Pages: 704-709
- DOI
  10.1016/j.chemphys.2018.07.015
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01265, KAKENHI-PROJECT-16H04091
[Journal Article] Simulation study of hole mobility in the amorphous phase of organic molecules2018
- Author(s)
  T. Asada and S.Koseki
- Journal Title
  
  Org.Elec.
  
  Volume: 53 Pages: 141-150
- DOI
  10.1016/j.orgel.2017.11.025
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05664, KAKENHI-PROJECT-17H01265
[Journal Article] Effects of the Alkyl Substituents on the Organic Thin Film Transistor Characteristics of Thiophene-fused Naphthalenes:2017
- Author(s)
  Motoki Kumeda, Atsushi Yamamoto, Toshio Asada, Yasunori Matsui, Kenichiro Takagi, Yu Suenaga, Kunihiko Nagae, Eisuke Ohta, Takuya Ogaki, Hiroyoshi Naito, Shiro Koseki and Hiroshi Ikeda
- Journal Title
  
  Journal of the Japan Society of Colour Material
  
  Volume: 90 Issue: 7 Pages: 233-237
- DOI
  10.4011/shikizai.90.233
- NAID
  130006101485
- ISSN
  0010-180X, 1883-2199
- Language
  Japanese
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05664, KAKENHI-PROJECT-17H01265
[Journal Article] Multi-Configuration Self-Consistent Field Study on Formonitrile Imine and N-Substituted Nitrile Imines HCN2?R: Energy Component Analysis of the Pseudo-Jahn-Teller Effect2017
- Author(s)
  Azumao Toyota, Takashi Muramatsu, and Shiro Koseki.
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 121 Issue: 11 Pages: 2298-2310
- DOI
  10.1021/acs.jpca.7b01718
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17H01265
[Journal Article] Amorphous Solid Simulation and Trial Fabrication of the Organic Field-Effect Transistor of Tetrathienonaphthalenes Prepared by Using Microflow Photochemical Reactions; A Theoretical Calculation-Inspired Investigation2016
- Author(s)
  Atsushi Yamamoto, Yasunori Matsui, Toshio Asada, Motoki Kumeda, Kenichiro Takagi, Yu Suenaga, Kunihiko Nagae, Eisuke Ohta, Hiroyasu Sato, Shiro Koseki, Hiroyoshi Naito, Hiroshi Ikeda
- Journal Title
  
  J. Org. Chem
  
  Volume: 81 Issue: 8 Pages: 3168-3176
- DOI
  10.1021/acs.joc.6b00117
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24245001, KAKENHI-PLANNED-24102011, KAKENHI-PLANNED-24109009, KAKENHI-PROJECT-26620034
[Journal Article] Efficient approach to include molecular polarizations using charge and atom dipole response kernels to calculate free energy gradients in the QM/MM scheme2015
- Author(s)
  Toshio Asada, Kanta Ando, Koji Sakurai, Shiro Koseki, and Masataka Nagaoka
- Journal Title
  
  Phys. Chem. Chem. Phys
  
  Volume: 17 Issue: 40 Pages: 26955-26968
- DOI
  10.1039/c5cp04423e
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001
[Journal Article] Theoretical Analyses of the Substituent Effects on Phosphorescence in Ir(ppy)32015
- Author(s)
  Shiro Koseki, Harunobu Yoshinaga, Toshio Asada, and Takeshi Matsushita
- Journal Title
  
  RSC Advances
  
  Volume: 印刷中
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001
[Journal Article] Ab initio quantum dynamical analysis of ultrafast nonradiative transitions via conical intersections in pyrazine2015
- Author(s)
  M. Kanno, Y. Ito, N. Shimakura, S. Koseki, H. Kono and Y. Fujimura
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 17 Issue: 3 Pages: 2012-2024
- DOI
  10.1039/c4cp04807e
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001, KAKENHI-PROJECT-26810002
[Journal Article] Efficient Approach to Obtain Free Energy Gradient using QM/MM MD Simulation2015
- Author(s)
  Toshio Asada (invited), Kanta Ando, and Shiro Koseki
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2015
  
  Volume: - Pages: 090005-090005
- DOI
  10.1063/1.4938813
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001
[Journal Article] Ab Initio Quantum Dynamical Analysis of Ultrafast Nonradiative Transitions Pathways of Pyrazine2015
- Author(s)
  Manabu Kanno, Yuta Ito, Noriyuki Shimakura, Shiro Koseki, Hirohiko Kono, and Yuichi Fujimura
- Journal Title
  
  Ultrafast Phenomena XIX, Springer Proceedings in Physics
  
  Volume: 162 Pages: 176-179
- DOI
  10.1007/978-3-319-13242-6_42
- ISBN
  9783319132419, 9783319132426
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001
[Journal Article] Spin-orbit coupling analyses of phosphorescent processes in Ir(Zppy)3 (Z = NH2, NO2 and CN)2015
- Author(s)
  Shiro Koseki, Harunobu Yoshinaga, Toshio Asada, and Takeshi Matsushita
- Journal Title
  
  RSC Advances
  
  Volume: 5 Issue: 45 Pages: 35760-35772
- DOI
  10.1039/c5ra01685a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001
[Journal Article] Characterization of multielectron dynamics in molecules: A multiconfiguration time-dependent Hartree-Fock picture2014
- Author(s)
  Shu Ohmura, Hirohiko Kono, Takayuki Oyamada, Tsuyoshi Kato, Katsunori Nakai, and Shiro Koseki
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 141 Issue: 11 Pages: 1141051-14
- DOI
  10.1063/1.4894505
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-13J10009, KAKENHI-PROJECT-24245001
[Journal Article] Molecular Orbital Analysis of High Harmonic Generation2014
- Author(s)
  S. Ohmura, T. Oyamada, T. Kato, H. Kono and S. Koseki
- Journal Title
  
  JPS Conference Proceedings "Proceedings of the 12th Asia Pacific Physics Conference"
  
  Volume: 1 Pages: 0130871-5
- DOI
  10.7566/jpscp.1.013087
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001
[Journal Article] Theoretical Analyses on Phosphorescent Processes in Pt(thpy)2 and its Derivatives2014
- Author(s)
  Shiro Koseki, Yuhki Kagita, Sachiko Matsumoto, Toshio Asada, Shigeyuki Yagi, Hiroyuki Nakazumi, and Takeshi Matsushita
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 118 Issue: 28 Pages: 15412-15421
- DOI
  10.1021/jp5046832
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001
[Journal Article] Photo- and Electroluminescence from Deep Red- and Near Infrared-Phosphorescent tris-Cyclometalated Iridium(III) Complexes Bearing Largely p-Extended Ligands2013
- Author(s)
  Shigeru Ikawa, Shigeyuki Yagi, Takeshi Maeda, Hiroyuki Nakazumi, Hideki Fujiwara, Shiro Koseki, Yoshiaki Sakurai
- Journal Title
  
  Inorg. Chem. Comm.
  
  Volume: 38 Pages: 14-19
- DOI
  10.1016/j.inoche.2013.09.075
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001, KAKENHI-PROJECT-24350101, KAKENHI-PUBLICLY-25102537
[Journal Article] Spin Orbit Coupling Analyses of the Geometrical Effects on Phosphorescence in Ir(ppy)3 and Its Derivatives2013
- Author(s)
  Koseki; Na-oya Kamata, Toshio Asada, Shigeyuki Yagi, Hiroyuki Nakazumi Takeshi Matsushita
- Journal Title
  
  Journal of Physical Chemistry C
  
  Volume: on line Issue: 10 Pages: 5314-5327
- DOI
  10.1021/jp312032s
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550021, KAKENHI-PROJECT-24245001
[Journal Article] Ab initio MCSCF Study on Several Azide Molecules: Energy Component Analysis of the Pseudo-Jahn-Teller Effect2013
- Author(s)
  Azumao Toyota, Takashi Muramatsu, Shiro Koseki
- Journal Title
  
  RSC Advances
  
  Volume: 3 Issue: 27 Pages: 10775-10785
- DOI
  10.1039/c3ra41103f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001
[Journal Article] Neutral-fragmentation Paths of Methane Induced by Intense Ultrashort IR Laser2013
- Author(s)
  S.Koseki, N. Shimakura, Y. Teranisi, S. H. Lin, and Y. Fujimura
- Journal Title
  
  Journal Physical Chemistry A
  
  Volume: 117 Issue: 2 Pages: 333-341
- DOI
  10.1021/jp309931c
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550003, KAKENHI-PROJECT-24245001
[Journal Article] Theoretical Investigation of the Reaction Mechanism of ClONO2 + HCl → HNO3 + Cl2 on (H2O)n (n = 0-3) Cluster2013
- Author(s)
  T.Asada, T.Okajima, and S.Koseki
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 117 Issue: 33 Pages: 7928-7938
- DOI
  10.1021/jp406175j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550021, KAKENHI-PROJECT-24245001
[Journal Article] Time-dependent Multiconfiguration Theory and its Application to Ultrafast Electronic Dynamics of Molecules in an Intense Laser Field, Prog2012
- Author(s)
  T. Kato, T. Oyamada, H. Kono, and S. Koseki
- Journal Title
  
  Theor. Phys. Suppl
  
  Volume: (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Journal Article] Natural Orbital Analysis of Ultrafast Multielectron Dynamics of Molecules2012
- Author(s)
  Hirohiko Kono, Takayuki Oyamada, Tsuyoshi Kato and Shiro Koseki
- Journal Title
  
  Springer Proceedings in Physics
  
  Volume: Vol.125, Chapter 48 Pages: 289-297
- DOI
  10.1007/978-3-642-28948-4_48
- ISBN
  9783642289477, 9783642289484
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001
[Journal Article] Strong nuclear ring currents and magnetic fields in pseudorotating OsH4 molecule induced by circularly polarized laser pulses2012
- Author(s)
  Ingo Barch, Christian Bressler, Shiro Koseki, and Joern Manz
- Journal Title
  
  Asian J. Chem.
  
  Volume: 7 Issue: 6 Pages: 1261-1295
- DOI
  10.1002/asia.201100776
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001
[Journal Article] Time-Dependent Multiconfiguration Theory and Its Application to Ultrafast Electronic Dynamics of Molecules in an Intense Laser Field2012
- Author(s)
  Tsuyoshi Kato, Takayuki Oyamada, Hirohiko Kono, and Shiro Koseki
- Journal Title
  
  Progress of Theoretical Physics Supplement
  
  Volume: 196 Pages: 16-38
- DOI
  10.1143/ptps.196.16
- NAID
  110009543654
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245001, KAKENHI-PROJECT-24245003
[Journal Article] QM/MM Investigation of the Degradation Mechanism of the Electron-Transporting Layer2011
- Author(s)
  Toshio Asada, Kenichi Ohta, Takeshi Matsushita, and Shiro Koseki
- Journal Title
  
  Theoret. Chem. Acc
  
  Volume: 130 Pages: 439-448
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Journal Article] Ab Initio Electron Correlated Studies on the Intracluster Reaction of NO+(H_2O)_n-->H_3O+(H_2O)_<n-2>(HONO)(n=4 and 5)2011
- Author(s)
  Toshio Asada, Shiro Koseki, Masataka Nagaoka
- Journal Title
  
  Phys.Chem.Chem.Phys.
  
  Volume: 13 Pages: 1590-1596
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Journal Article] Ab Initio Electron Correlated Studies on the Intracluster Reaction of NO^+(H_2O)_n . H_3O^+(H_2O)_<n-2>(HONO)(n=4and5)2011
- Author(s)
  Toshio Asada, Shiro Koseki, and Masataka Nagaoka
- Journal Title
  
  Phys. Chem
  
  Volume: 13 Pages: 1590-1596
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Journal Article] QM/MM Investigation of the Degradation Mechanism of the Electron-Transporting Layer2011
- Author(s)
  Toshio Asada, Kenichi Ohta, Takeshi Matsushita, Shiro Koseki
- Journal Title
  
  Theoret.Chem.Acc.
  
  Volume: 130 Pages: 439-448
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Journal Article] Ab Initio Electron Correlated Studies on the Intracluster Reaction of NO^+(H_2O)_n→H_3O^+(H_2O)_<n-2>(HONO) (n=4 and 5)2011
- Author(s)
  Toshio Asada, Shiro Koseki, Masataka Nagaoka
- Journal Title
  
  Phys.Chem.Chem.Phys.
  
  Volume: 13 Pages: 1590-1596
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Journal Article] Tetra-Hydrides of the Third-Row Transition Elements : Spin-Orbit Coupling Effects to the Stability of Rhenium Tetra-hydride2010
- Author(s)
  Shiro Koseki, Taka-aki Hisashima, Toshio Asada, Azumao Toyota, Nikita Matsunaga
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 133
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Journal Article] Ultrafast Radiationless Transition Pathways through Conical Intersections in Photo-Excited 9H-Adenine2010
- Author(s)
  Walid Mohamed Ibrahim Hassen, Wilfredo Credo Chung, Noriyuki Shimakura, Shiro Koseki, Hirohiko Kono, Yuichi Fujimura
- Journal Title
  
  Phys.Chem.Chem.Phys. 12(in print)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Ultrafast radiationless transition pathways through conical intersectionsin photo-excited 9H-adenine2010
- Author(s)
  W. M. I. Hassan, W. C. Chung, N. Shimakura, S. Koseki, H. Kono and Y. Fujimura
- Journal Title
  
  Phys. Chem
  
  Volume: 12 Pages: 5317-5328
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Journal Article] Tetra-Hydrides of the Third-Row Transition Elements : Spin-Orbit Coupling Effects to the Stability of Rhenium Tetra-hydride2010
- Author(s)
  S. Koseki, T. Hisashima, T. Asada, and A. Toyota, N. Matsunaga
- Journal Title
  
  J. Chem. Phys
  
  Volume: 15
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Journal Article] Ultrafast radiationless transition pathways through conical intersectionsin photo-excited 9H-adenine2010
- Author(s)
  W.M.I.Hassan, W.C.Chung, N.Shimakura, S.Koseki, H.Kono, Y.Fujimura
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 12 Pages: 5317-5328
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Journal Article] 有機ELディスプレイの開発は理論的分子設計から2010
- Author(s)
  小関史朗
- Journal Title
  
  月刊"化学"(化学同人) 65
  
  Pages: 68-69
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Simulation Study of Interactions and Reactivities between NADH Cytochrom b5 Reductase and Cytochrom b52009
- Author(s)
  Toshio Asada, Shigeru Nagase, Kichisuke Nishimoto, and Shiro Koseki
- Journal Title
  
  Molecular Liquids 112(印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Phosphorescent Materials for Organic Electro-Luminescent Devices2009
- Author(s)
  Shiro Koseki, Toshio Asada, and Takeshi Matsushita
- Journal Title
  
  J. Comput. Theoret. Nanoscience (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Theoretical Study on Phosphorescent Materials for Organic Electro-Luminescent Devices2009
- Author(s)
  Shiro Koseki, Toshio Asada, Takeshi Matsushita
- Journal Title
  
  J.Comp.Theoret.Nanoscience 6
  
  Pages: 1352-1360
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Spin-orbit coupling effects in dihydrides of third-row transition elements. II.Interplay of nonadiabatic coupling in the dissociation path of rhenium dihydride2009
- Author(s)
  S.Koseki
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 131 Pages: 44122-44129
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Journal Article] 有機EL発光材料の理論設計のために(解説)2009
- Author(s)
  小関史朗・松下武司
- Journal Title
  
  応用物理学会誌"応用物理" 78
  
  Pages: 308-315
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Theoretical Study on the Absorption Spectra of fac-Ir(ppy)_3 in the Amorphous Phase of Organic Electro-Luminescent Devices2009
- Author(s)
  Toshio Asada, Syuhei Hamamura, Takeshi Matsushita, Shiro Koseki
- Journal Title
  
  Research on Chemical Intermediates 35(8-9)
  
  Pages: 851-863
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Spin-Orbit Coupling Effects in Dihydrides of Third-Row Transition Elements II. Interplay of Nonadiabatic Coupling in Dissociation Path of Rhenium Dihydride2009
- Author(s)
  Shiro Koseki, Noriyuki Shimakura, Yuichi Fujimura, Toshio Asada, Hirohiko Kono
- Journal Title
  
  J.Chem.Phys. 131
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] 有機EL発光材料の理論設計のために2009
- Author(s)
  小関史朗, 松下武司
- Journal Title
  
  応用物理(応用物理学会) 77
  
  Pages: 308-315
- NAID
  10024751358
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Simulation Study of Interactions and Reactivities between NADH Cytochrome b5 Reductase and Cytochrome b52009
- Author(s)
  Toshio Asada, Shigeru Nagase, Kichisuke Nishimoto, Shiro Koseki
- Journal Title
  
  J.Molecular Liaquids 147
  
  Pages: 139-144
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Theoretical Study on the Absorption Spectra of fac-Ir(ppy)_3 in the Amorphous Phase of Organic Electro-Luminescent Devices2009
- Author(s)
  Toshio Asada, Syuhei Hamamura, Takeshi Matsushita, and Shiro Koseki
- Journal Title
  
  Research on Chemical Intermediates (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Theoretical Study of Environmental Effects for Proton Transfer Reaction Through the Peptide Bond in a Model System2008
- Author(s)
  T.Asada, T.Takahashi, S.Koseki
- Journal Title
  
  Theoret.Chem.Acc. 120
  
  Pages: 263-271
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029040
[Journal Article] Tetra-Hydrides of the Third-Row Transiton Elements:Spin-Orbit Coupling Effects on Geometrical Deformation in WH_4 and OsH_42008
- Author(s)
  T.Hisashima, T.Matushita, T.Asada, S.Koseki, A.Toyota
- Journal Title
  
  Theoret.Chem.Acc. 120
  
  Pages: 85-94
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029040
[Journal Article] Molecular Dynamics Simulation Study on Stabilities and Reactivities of NAKH Cytochrom B5 Reductase2008
- Author(s)
  T.Asada, S.Nagase, K.Nishimoto, S.Koseki
- Journal Title
  
  J.Phys.Chem.B 112
  
  Pages: 5718-5727
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029040
[Journal Article] Theoretical Study of Environmental Effects for Proton Transfer Reaction Through the Peptide Bond in a Model System2008
- Author(s)
  Toshio Asada, Tadayoshi Takahashi, and Shiro Koseki
- Journal Title
  
  Theoret. Chem. Acc. 120
  
  Pages: 263-271
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Tetra-Hydrides of the Third-Row Transition Elements : Spin-Orbit Coupling Effects on Geometrical Deformation in WH_4 and OsH_42008
- Author(s)
  Taka-aki Hisashima, Takeshi Matsushita, Toshio Asada, Shiro Koseki, and Azumao Toyota
- Journal Title
  
  Theoret. Chem. Acc. 120
  
  Pages: 85-94
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Molecular Dynamics Simulation Study on Stabilities and Reactivities of NADH Cytochrom B5 Reductase2008
- Author(s)
  Toshio Asada, Shigeru Nagase, Kichisuke Nishimoto, and Shiro Koseki
- Journal Title
  
  J. Phys. Chem. B 112
  
  Pages: 5718-5727
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038042
[Journal Article] Relativistic Study on Emission Mechanism in tris-(2-phenylpyridine)-Iridium2007
- Author(s)
  T.Mastushita, T.Asada, S.Koseki
- Journal Title
  
  J.Phys.Chem.C 111
  
  Pages: 6897-6903
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029040
[Journal Article] Spin-Orbit Coupling Effects in Di-Hydrides of Third-Row Transiton Elements2007
- Author(s)
  S.Koseki
- Journal Title
  
  Computational Methods in Sciences and Engineerring, Theory and Computation:Old Problems and New Challenges CP963
  
  Pages: 257-267
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029040
[Journal Article] A Density Functional Theoretical Study on Enantiomerization of 2,2'-Biphenol2006
- Author(s)
  Riadh Sahnoun, Shiro Koseki, Yuichi Fujimura
- Journal Title
  
  J.Phys.Chem.A 110
  
  Pages: 2440-2447
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Quantum Control of Molecular Chirality : Ab Initio Molecular Orbital Study and Wave Packet Analysis2006
- Author(s)
  K.Hoki, S.Koseki, T.Matsushita, R.Sahnoun, Y.Fujimura
- Journal Title
  
  J.Photochem.Photobio.A : Chem. 178(2-3)
  
  Pages: 258-263
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides.III.Hydrides of Groups 6 and 72006
- Author(s)
  Shiro Koseki, Takeshi Matsushita, Mark S.Gordon
- Journal Title
  
  J.Phys.Chem.A 110
  
  Pages: 2560-2570
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Theoretical Investigation of the 1,1'-bi-2-naphthol Isomerization2005
- Author(s)
  R.Sahnoun, S.Koseki, Y.Fujimura
- Journal Title
  
  J.Mol.Struct. 735-736
  
  Pages: 315-324
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Theoretical Investigation of the 1,1'-bi-2-naphthol Isomerization2005
- Author(s)
  Riadh Sahnoun, Shiro Koseki, Yuichi Fujimura
- Journal Title
  
  J.Mol.Struct. 735-736
  
  Pages: 315-324
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Theoretical calculation of structures and proton transfer in hydrated ammonia-hydrogen chloride clusters2005
- Author(s)
  Toshio Asada, Seisuke Takitani, Shiro Koseki
- Journal Title
  
  J.Phys.Chem.A 109(9)
  
  Pages: 1821-1827
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Theoretical Study on Mesogenic Core Structures of Nematic Liquid Crystalline Compounds2005
- Author(s)
  Takeshi Matsushita, Shiro Koseki
- Journal Title
  
  J.Phys.Chem.B 109
  
  Pages: 13493-13498
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Chiral Molecular Motors Ignited by Femtosecond Pump-Dump Laser Pulses2004
- Author(s)
  K.Hoki, M.Sato, M.Yamaki, R.Sahnoun, L.Gonzalez, S.Koseki, Y.Fujimura
- Journal Title
  
  J.Phys.Chem.B 108(15)
  
  Pages: 4916-4921
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] A New Hierarchical Parallelization Scheme : Group Distributed Data Interface (GDDI), and an Application to the Fragment Molecular Orbital Method (FMO)2004
- Author(s)
  D.G.Fedorov, R.Olson, K.o Kitaura, M.S.Gordon, S.Koseki
- Journal Title
  
  J.Comput.Chem. 25(6)
  
  Pages: 872-880
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Parallelization Performance Benchmark of Multireference Perturbation Calculation with GAMESS2004
- Author(s)
  H.Umeda, S.Koseki, U.Nagashima
- Journal Title
  
  J.Comput.Chem. 25(9)
  
  Pages: 1175-1183
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Quantum mechanical study of electronic and nuclear dynamics of molecules in intense laser Fields2004
- Author(s)
  H.Kono, Y.Sato, N.Tanaka, T.Kato, K.Nakai, S.Koseki, Y.Fujimura
- Journal Title
  
  Chem.Phys. 304(1-2)
  
  Pages: 203-226
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. II. Hydrides of Groups 52004
- Author(s)
  S.Koseki, Y.Ishihara, H.Umeda, D.G.Fedorov, M.W.Schmidt, M.S.Gordon
- Journal Title
  
  J.Phys.Chem.A 108(21)
  
  Pages: 4707-4719
- Data Source
  KAKENHI-PROJECT-14077215
[Journal Article] Spin-orbit coupling effects in dihydrides of third-row transition elements. II. Interplay of nonadiabatic coupling in the dissociation path of rhenium dihydride
- Author(s)
  S. Koseki
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 131 Pages: 44122-441292009
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350005
[Presentation] 抗生物質分解酵素によるベンジルペニシリンの分解反応の理論的解析2022
- Author(s)
  小川美紀，小関史朗，満田祐樹，麻田俊雄
- Organizer
  大阪公立大学協創研究センター2022年度分子エレクトロニックデバイス研究所（RIMED第24回研究会&機能性有機材料開発研究センター合同研究会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] 電荷移動度における多体効果の理論的解析2022
- Author(s)
  田中優衣、小関史朗、満田祐樹、麻田俊雄
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] 1-phenyl-methylenecyclopropaneの光励起におけるカルベンの生成過程の理論的解明2022
- Author(s)
  関戸竜也，麻田俊雄，小関史朗
- Organizer
  大阪公立大学協創研究センター2022年度分子エレクトロニックデバイス研究所（RIMED第24回研究会)&機能性有機材料開発研究センター合同研究会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] 機械学習を用いた新規ホール輸送剤の提案2022
- Author(s)
  中畔慶人、満田祐樹、小関史朗、麻田俊雄
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] (Cyclopropylidenemethyl)benzeneにおける光化学反応の理論的解明：光励起によるカルベンの生成過程2022
- Author(s)
  関戸竜也、麻田俊雄、小関史朗
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] (Cyclopropylidenemethyl)benzeneにおける光化学反応の理論的解明：光励起によるカルベンの生成過程2022
- Author(s)
  関戸竜也、麻田俊雄、小関史朗
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] 分子シミュレーションを用いた TEM-1 における脱アシル化反応の理論的研究2022
- Author(s)
  小川美紀、小関史朗、満田祐樹、麻田俊雄
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] 1-phenyl-methylenecyclopropaneの光励起におけるカルベンの生成過程の理論的解明2022
- Author(s)
  関戸竜也，麻田俊雄，小関史朗
- Organizer
  大阪公立大学協創研究センター2022年度分子エレクトロニックデバイス研究所（RIMED第24回研究会&機能性有機材料開発研究センター合同研究会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] π共役系における多体効果が電荷移動度に及ぼす影響の理論的解析2022
- Author(s)
  田中優衣，小関史朗，満田祐樹，麻田俊雄
- Organizer
  大阪公立大学協創研究センター2022年度分子エレクトロニックデバイス研究所（RIMED第24回研究会)&機能性有機材料開発研究センター合同研究会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] 分子シミュレーションを用いた TEM-1 における脱アシル化反応の理論的研究2022
- Author(s)
  小川美紀、小関史朗、満田祐樹、麻田俊雄
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] 遅延蛍光分子の発光特性の理論的解釈：二重井戸型ポテンシャル効果2022
- Author(s)
  小関史朗、藤村勇一、河野裕彦、麻田俊雄
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] 抗生物質分解酵素によるベンジルペニシリンの分解反応の理論的解析2022
- Author(s)
  小川美紀，小関史朗，満田祐樹，麻田俊雄
- Organizer
  大阪公立大学協創研究センター2022年度分子エレクトロニックデバイス研究所（RIMED第24回研究会)&機能性有機材料開発研究センター合同研究会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] 電荷移動度における多体効果の理論的解析2022
- Author(s)
  田中優衣、小関史朗、満田祐樹、麻田俊雄
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] π共役系における多体効果が電荷移動度に及ぼす影響の理論的解析2022
- Author(s)
  田中優衣，小関史朗，満田祐樹，麻田俊雄
- Organizer
  大阪公立大学協創研究センター2022年度分子エレクトロニックデバイス研究所（RIMED第24回研究会&機能性有機材料開発研究センター合同研究会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] 機械学習を用いた新規ホール輸送剤の提案2022
- Author(s)
  中畔慶人、満田祐樹、小関史朗、麻田俊雄
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] 遅延蛍光分子の発光特性の理論的解釈：二重井戸型ポテンシャル効果2022
- Author(s)
  小関史朗、藤村勇一、河野裕彦、麻田俊雄
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] 薬剤耐性タンパク質による抗生物質分解反応の理論的解析2021
- Author(s)
  大石怜、麻田俊雄、満田祐樹、小関史朗
- Organizer
  大阪府立大学研究推進機構21世紀科学研究センター2021年度分子エレクトロニックデバイス研究所（RIMED 第23回研究会）＆機能性有機材料開発研究センター合同オンライン研究会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] 1-phenyl-methylenecyclopropane における光化学反応の理論的解明：励起状態の反応経路2021
- Author(s)
  関戸竜也、麻田俊雄、小関史朗
- Organizer
  RIMED 第23回研究会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] NEBを用いた遷移状態構造の効果的な最適化法2021
- Author(s)
  麻田俊雄、治田守、満田祐樹、小関史朗
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] NEBを用いた遷移状態構造の効果的な最適化法2021
- Author(s)
  麻田俊雄、治田守、満田祐樹、小関史朗
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] 自由エネルギー反応経路探索法を利用した分子動力学計算による生体膜透過係数計算手法の開発2021
- Author(s)
  満田祐樹、麻田俊雄、小関史朗
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] AIと分子シミュレーションによる高移動度電荷輸送材に適した分子設計システムの構築2021
- Author(s)
  中畔慶人、小関史朗、満田祐樹、麻田俊雄
- Organizer
  RIMED 第23回研究会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] 薬剤耐性タンパク質による抗生物質分解反応の理論的解析2021
- Author(s)
  大石怜、麻田俊雄、満田祐樹、小関史朗
- Organizer
  RIMED 第23回研究会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] 1-phenyl-methylenecyclopropane における光化学反応の理論的解明：励起状態の反応経路2021
- Author(s)
  関戸竜也、麻田俊雄、小関史朗
- Organizer
  大阪府立大学研究推進機構21世紀科学研究センター2021年度分子エレクトロニックデバイス研究所（RIMED 第23回研究会）＆機能性有機材料開発研究センター合同オンライン研究会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] AIと分子シミュレーションによる高移動度電荷輸送材に適した分子設計システムの構築2021
- Author(s)
  中畔慶人、小関史朗、満田祐樹、麻田俊雄
- Organizer
  大阪府立大学研究推進機構21世紀科学研究センター2021年度分子エレクトロニックデバイス研究所（RIMED 第23回研究会）＆機能性有機材料開発研究センター合同オンライン研究会
- Data Source
  KAKENHI-PROJECT-21H04564
[Presentation] テトラチエノナフタレン類の有機半導体特性1―機械学習とASSiSt法による分子設計と合成―2020
- Author(s)
  池田浩，谷口公哉，久米田元紀，末永悠，山本惇司，高木謙一郎，山口貴史，松井康哲，麻田俊雄，太田英輔，内藤裕義，小関史朗
- Organizer
  日本化学会第100春季年会(2020)
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Design, Synthesis, and Device Characterization of Tetrathienonaphthalene-type Semiconductor2020
- Author(s)
  M. Kumeda, K. Taniguchi, Y. Suenaga, A. Yamamoto, K Takagi, T. Yamaguchi, Y. Matsui, E. Ohta, T. Ogaki, T. Asada, S. Koseki, H. Naito, H. Ikeda
- Organizer
  The 14th International Symposium on Organic Reactions (ISOR-14)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] テトラチエノナフタレン類の有機半導体特性2―基礎物性とOFET特性評価―2020
- Author(s)
  久米田元紀，谷口公哉，末永悠，山本惇司，高木謙一郎，山口貴史，松井康哲，麻田俊雄，太田英輔，内藤裕義，小関史朗，池田浩
- Organizer
  日本化学会第100春季年会(2020)
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 機械学習と分子シミュレーションを用いたホール輸送材の設計2020
- Author(s)
  山口貴史，麻田俊雄，小関史朗
- Organizer
  大阪府立大学研究推進機構 21世紀科学研究センター 2020年度分子エレクトロニックデバイス研究所(RIMED 第22回研究会) & 機能性有機材料開発研究センター合同オンライン研究会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] 熱活性化遅延蛍光（TADF）分子の幾何学構造に関する考察2020
- Author(s)
  福永直也，麻田俊雄，小関史朗
- Organizer
  大阪府立大学研究推進機構 21世紀科学研究センター 2020年度分子エレクトロニックデバイス研究所(RIMED 第22回研究会) & 機能性有機材料開発研究センター合同オンライン研究会
- Data Source
  KAKENHI-PROJECT-20H02716
[Presentation] テトラチエノナフタレンの有機半導体特性における置換アルキル鎖長の効果2019
- Author(s)
  谷口公哉，山本惇司，松井康哲，麻田俊雄，高木謙一郎，末永悠，太田英輔，内藤裕義，小関史朗，池田浩
- Organizer
  第14回有機デバイス・物性院生研究会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] アモルファス相におけるホール移動度の算出法の開発と機械学習への展開2019
- Author(s)
  麻田俊雄、小関史朗
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Methylenecyclopropane の電子的励起状態における反応経路の探索2019
- Author(s)
  小関史朗，澤田望実，治田守，麻田俊雄
- Organizer
  第13回分子科学討論会，名古屋大学，名古屋
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Free-end法の改良による化学反応の遷移状態探索手法の開発2019
- Author(s)
  治田守，麻田俊雄，小関史朗
- Organizer
  RIMED 第21回研究会，大阪府立大学学術交流センター，堺
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Organic Field-effect Transistor (OFET) of Tetrathienonaphthalenes Preparable by Microflow Photochemical Reactions: Machine Learning (ML) and Amorphous Solid Simulation Statics (ASSiSt) Method-Inspired Study2019
- Author(s)
  H. Ikeda, Y. Matsui, T. Asada, E. Ohta, S. Koseki, H. Naito
- Organizer
  International Conference on Photocatalysis and Photoenergy 2019 (ICoPP 2019) (Inchon, Korea, May 2019)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 機械学習と分子シミュレーションによるホール輸送材に適した分子設計手法の開発2019
- Author(s)
  山口貴史，麻田俊雄，小関史朗
- Organizer
  RIMED 第21回研究会，大阪府立大学学術交流センター，堺
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 密度汎関数法によるTADF分子の発光スペクトルとISC/RISC速度定数の理論的見積もり2019
- Author(s)
  宮崎杏奈，麻田俊雄，小関史朗，松下武司
- Organizer
  RIMED 第21回研究会，大阪府立大学学術交流センター，堺
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] TADF分子における発光スペクトルとRISC速度定数の理論的見積もり2019
- Author(s)
  宮崎杏奈，麻田俊雄，小関史朗，松下武司
- Organizer
  第13回分子科学討論会，名古屋大学，名古屋
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Ir(ppy)2(acac)の発光色に対する置換基効果の理論的解析2019
- Author(s)
  吉井将希，麻田俊雄，小関史朗，松下武司
- Organizer
  RIMED 第21回研究会，大阪府立大学学術交流センター，堺
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Microflow Photochemical Synthesis and Organic Semiconductor Characteristics of Tetrathienonaphthalene2019
- Author(s)
  K. Taniguchi, Y. Matsui, T. Asada, M. Kumeda, A. Yamamoto, K. Takagi, Y. Suenaga, K. Nagae, E. Ohta, S. Koseki, H. Naito, H. Ikeda
- Organizer
  The 18th International Symposium on Novel Aromatic Compounds (ISNA-18) (Sapporo, Japan, July 2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] ホール輸送材に適した分子設計指針の開発2019
- Author(s)
  山口貴史，麻田俊雄，小関史朗
- Organizer
  第13回分子科学討論会，名古屋大学，名古屋
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 化学反応の効率的な遷移状態探索手法の開発2019
- Author(s)
  治田守，麻田俊雄，小関史朗
- Organizer
  RIMED 第21回研究会，大阪府立大学学術交流センター，堺
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 効率的な遷移状態探索のための Adaptive-end 法の開発2019
- Author(s)
  治田守，麻田俊雄，小関史朗
- Organizer
  第13回分子科学討論会，名古屋大学，名古屋
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] TADF発光を示す分子の発光スペクトルとRISC速度定数の理論的見積もり2019
- Author(s)
  宮崎杏奈，麻田俊雄，小関史朗，松下武司
- Organizer
  RIMED 第21回研究会，大阪府立大学学術交流センター，堺
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] NEB法を用いた電子的励起状態における反応経路の探索2019
- Author(s)
  小関史朗、澤田望実、治田守、麻田俊雄
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] テトラチエノナフタレン類の有機半導体特性2 ―基礎物性とOFET特性評価―2019
- Author(s)
  久米田元紀，谷口公哉，末永悠，山本惇司，高木謙一郎，亀井幹太，山口貴史，松井康哲，麻田俊雄，太田英輔，内藤裕義，小関史朗，池田浩
- Organizer
  大阪府立大学21世紀科学研究センター分子エレクトロニックデバイス研究所第21回研究会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] テトラチエノナフタレン類の有機半導体特性1 ―機械学習とASSiSt法による設計と合成―2019
- Author(s)
  谷口公哉，久米田元紀，亀井幹太，末永悠，山本惇司，高木謙一郎，山口貴史，松井康哲，麻田俊雄，太田英輔，内藤裕義，小関史朗，池田浩
- Organizer
  大阪府立大学21世紀科学研究センター分子エレクトロニックデバイス研究所第21回研究会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] テトラチエノナフタレン類の有機半導体特性における置換アルキル鎖長の偶奇効果2019
- Author(s)
  谷口公哉, 山本惇司, 久米田元紀, 末永悠, 松井康哲, 麻田俊雄, 太田英輔, 小関史朗, 内藤裕義, 池田浩
- Organizer
  日本化学会第99春季年会(2019)
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] フリーエンドアルゴリズムの改良による遷移状態の効率的な探索手法の開発2019
- Author(s)
  治田守，麻田俊雄，小関史朗
- Organizer
  第22回理論化学討論会，北海道大学，札幌
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 遅延蛍光過程に対する幾何学的構造の効果に関する理論研究2018
- Author(s)
  小関史朗, 麻田俊雄, 藤村勇一, 島倉紀之, 菅野学, 河野裕彦, 松下武司
- Organizer
  第12回分子科学討論会2018
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Microflow Synthesis and Organic Semiconductor Characteristics of Alkyltetrathienonaphthalene2018
- Author(s)
  Hiroshi Ikeda, Atsushi Yamamoto, Yasunori Matsui, Toshio Asada, Motoki Kumeda, Kimiya Taniguchi, Kenichiro Takagi, Yu Suenaga, Kunihiko Nagae, Eisuke Ohta, Hiroyasu Sato, Shiro Koseki, Hiroyoshi Naito
- Organizer
  The 1st International Conference on Automated Flow and Microreactor Synthesis
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Computational approach to evaluate hole mobility in the amorphous phase of organic molecule2018
- Author(s)
  Toshio Asada, Shiro Koseki
- Organizer
  Photoinduced Processes in Embedded Systems 2018
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] OLEDに用いられる遅延蛍光過程の理論解析の試み2018
- Author(s)
  小関史朗, 麻田俊雄, 藤村勇一, 菅野学, 河野裕彦
- Organizer
  第21回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 分子シミュレーションから得られるアモルファス構造における電荷移動度の新規計算手法2018
- Author(s)
  麻田俊雄, 小関史朗
- Organizer
  第12回分子科学討論会2018
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] テトラチエノナフタレン類の有機半導体特性における置換アルキル鎖長の偶奇効果2018
- Author(s)
  谷口公哉, 久米田元紀, 山本惇司, 末永悠, 高木謙一郎, 松井康哲, 麻田俊雄, 太田英輔, 小関史朗, 内藤裕義, 池田浩
- Organizer
  RIMED第20回研究会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Microflow Synthesis and Organic Semiconductor Characteristics of Tetrathienonaphthalene2018
- Author(s)
  K. Taniguchi, Y. Matsui, T. Asada, M. Kumeda, A. Yamamoto, K. Takagi, Y. Suenaga, K. Nagae, E. Ohta, S. Koseki, H. Naito, H. Ikeda
- Organizer
  The 7th ECUST-TKU-KIST-OPU on Advanced Materials and Their Applications
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Free Energy Contribution Analysis using Charge and Atomic Dipole Response Kernels : Insights into Molecular Design2018
- Author(s)
  Toshio Asada, Shiro Koseki
- Organizer
  16-th ICQC
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] テトラチエノナフタレン類の有機半導体特性における置換アルキル鎖長の偶奇効果2018
- Author(s)
  谷口公哉, 久米田元紀, 山本惇司, 末永悠, 高木謙一郎, 松井康哲, 麻田俊雄, 太田英輔, 小関史朗, 内藤裕義, 池田浩
- Organizer
  第42回有機電子移動化学討論会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 光環化-脱水素化反応によるテトラチエノナフタレン類の合成とその有機半導体特性における置換アルキル鎖長の偶奇効果2018
- Author(s)
  谷口公哉, 久米田元紀, 山本惇司, 末永悠, 高木謙一郎, 松井康哲, 麻田俊雄, 太田英輔, 小関史朗, 内藤裕義, 池田浩
- Organizer
  第39回光化学若手の会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] テトラチエノナフタレン類の有機半導体特性における置換アルキル鎖長の偶奇効果2018
- Author(s)
  谷口公哉, 久米田元紀, 山本惇司, 末永悠, 高木謙一郎, 松井康哲, 麻田俊雄, 太田英輔, 小関史朗, 内藤裕義, 池田浩
- Organizer
  第29回基礎有機化学討論会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Microflow Photosynthesis and Organic Semiconductor Characteristics of Tetrathienonaphthalene2018
- Author(s)
  K. Taniguchi, Y. Matsui, T. Asada, M. Kumeda, A. Yamamoto, K. Takagi, Y. Suenaga, K. Nagae, E. Ohta, S. Koseki, H. Naito, H. Ikeda
- Organizer
  14th Korea-Japan Symposium on Frontier Photoscience (KJFP2018)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Azides およびNitrile Imines 置換体における擬Jahn-Teller 項の評価2017
- Author(s)
  小関史朗，豊田東雄，村松隆，麻田俊雄，松永仁城太
- Organizer
  第20回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Li イオン二次電池の正極表面におけるSEI 膜形成に対する添加剤効果の理論的解析2017
- Author(s)
  西川拓哉，竹中規雄，鈴木雄一，金丸未紀，麻田俊雄，小関史朗，長岡正隆
- Organizer
  第20回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Numerical Estimation of the Pseudo-Jahn-Teller Effect Using Nonadiabatic Coupling Integrals in Monocyclic and Bicyclic Conjugated Molecules2017
- Author(s)
  Shiro Koseki, Azumao Toyota, Takashi Muramatsu, Toshio Asada, and Nikita Matsunaga
- Organizer
  The occasion of Professor Mark S. Gordon’s 75th Birthday
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 分子設計のための自由エネルギー成分分割法の適用2017
- Author(s)
  麻田俊雄、　小関史朗
- Organizer
  第11回分子科学討論会2017
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Microflow Synthesis and Organic Semiconductor Characteristics of Middle-sized Alkyltetrathienonaphthalenes2017
- Author(s)
  Hiroshi Ikeda, Atsushi Yamamoto, Yasunori Matsui, Toshio Asada, Motoki Kumeda, Kimiya Taniguchi, Kenichiro Takagi, Yu Suenaga, Kunihiko Nagae, Eisuke Ohta, Hiroyasu Sato, Shiro Koseki, and Hiroyoshi Naito
- Organizer
  The 11th International Symposium on Integrated Synthesis
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 計算機シミュレーションを用いたLiイオン二次電池における正極電解液相間膜形成の理論的研究2017
- Author(s)
  西川拓哉，麻田俊雄，小関史朗
- Organizer
  大阪府立大学21世紀科学研究機構　分子エレクトロニックデバイス研究所第19回研究会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 最小エネルギー探索手法である nudged elastic band法における問題点とその改善に向けた研究2017
- Author(s)
  澤田望実、麻田俊雄、小関史朗
- Organizer
  第11回分子科学討論会2017
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Effects of the ionization anisotropy of diatomic molecules on high harmonic generation:　Analysis of time-dependent effective potentials for natural orbitals2017
- Author(s)
  Shu OHMURA, Kazuma SUZUKI, Hirohiko KONO, Takayuki OYAMADA, Tsuyoshi KATO, Katsunori NAKAI, Shiro KOSEKI
- Organizer
  第33回化学反応討論会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] ホール移動度に及ぼす外部電場の影響の理論的研究2017
- Author(s)
  西森泉，麻田俊雄，小関史朗
- Organizer
  大阪府立大学21世紀科学研究機構　分子エレクトロニックデバイス研究所第19回研究会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 光環化-脱水素化反応を用いた有機半導体の環境調和型合成とその素子特性評価2017
- Author(s)
  久米田元紀，山本惇司，松井康哲，麻田俊雄，高木謙一郎，末永悠，太田英輔，大垣拓也，内藤裕義，小関史朗，池田浩
- Organizer
  第6回JACI/GSCシンポジウム
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Azides and Nitrile Imines：IRCに沿うエネルギー成分の変化と擬Jahn-Teller積分2017
- Author(s)
  小関史朗，豊田東雄，村松隆，麻田俊雄，松永仁城太
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] Liイオン二次電池における正極電解液相間膜形成機構の理論的研究2017
- Author(s)
  西川拓哉，竹中規雄，鈴木雄一，藤江拓哉，金丸未紀，麻田俊雄，小関史朗，長岡正隆
- Organizer
  第11回分子科学討論会2017
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] 最小エネルギー経路の高速な探索手法の開発2017
- Author(s)
  澤田望実，麻田俊雄，小関史朗
- Organizer
  大阪府立大学21世紀科学研究機構　分子エレクトロニックデバイス研究所第19回研究会
- Data Source
  KAKENHI-PROJECT-17H01265
[Presentation] アルキル置換型テトラチエノナフタレンのマイクロフロー合成と有機半導体特性評価2016
- Author(s)
  山本　惇司，松井　康哲，麻田　俊雄，高木　謙一郎，末永　悠，久米田　元紀，太田　英輔，内藤　裕義，小関　史朗，池田　浩
- Organizer
  日本化学会第96春季年会 (4F2-03)
- Place of Presentation
  同志社大学・京田辺（奈良）
- Year and Date
  2016-03-24
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 光誘起電子移動環化-脱水素化によるテトラチエノナフタレンの合成と基礎物性評価2016
- Author(s)
  長柄　邦彦，山本　惇司，麻田　俊雄，佐藤　寛泰，松井　康哲，太田　英輔，小関　史朗，池田　浩
- Organizer
  日本化学会第96春季年会 (2H6-09)
- Place of Presentation
  同志社大学・京田辺（奈良）
- Year and Date
  2016-03-24
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 自由エネルギー面上における酵素反応の理論的解析2015
- Author(s)
  安藤寛太，麻田俊雄，小関史朗
- Organizer
  大阪府立大学21世紀科学研究機構分子エレクトロニックデバイス研究所・第17回研究会 (P2)
- Place of Presentation
  大阪府立大学学術交流センター（堺）
- Year and Date
  2015-11-06
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 分子の複数軌道の高次高調波発生への寄与と搬送波位相制御2015
- Author(s)
  大村周, 河野裕彦, 小山田隆行, 加藤毅, 中井克典，小関史朗
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学大岡山キャンパス，東京
- Year and Date
  2015-09-19
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 原子分極の応答核の導入およびClass C β-lactamase のアシル化反応への応用2015
- Author(s)
  安藤寛太，麻田俊雄，小関史朗
- Organizer
  第18回理論化学討論会 (1P24)
- Place of Presentation
  大阪大学（豊中）
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] リチウムイオン電池の電解液分解反応に対する電解質分子の影響の理論的解析2015
- Author(s)
  山下　大貴，麻田俊雄，小関史朗
- Organizer
  大阪府立大学21世紀科学研究機構分子エレクトロニックデバイス研究所・第17回研究会 (P5)
- Place of Presentation
  大阪府立大学学術交流センター（堺）
- Year and Date
  2015-11-06
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] fac-Ir(ppy)3における配位子効果および置換基効果に基づく青色燐光材料の計理論設2015
- Author(s)
  吉長晴信，麻田俊雄，小関史朗 , 松下武司
- Organizer
  大阪府立大学21世紀科学研究機構分子エレクトロニックデバイス研究所・第17回研究会 (O1)
- Place of Presentation
  大阪府立大学学術交流センター（堺）
- Year and Date
  2015-11-06
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 配位子および置換基効果に基づく青色燐光Ir 錯体の理論設計2015
- Author(s)
  吉長晴信，麻田俊雄，小関史朗 , 松下武司
- Organizer
  第18回理論化学討論会 (1P01)
- Place of Presentation
  大阪大学（豊中）
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 燐光イリジウム錯体Ir(ppy)2(pic)およびIr(ppy)2(acac)のppy配位子の窒素置換による青色燐光材料の理論設計2015
- Author(s)
  吉長　晴信，麻田俊雄，小関史朗，松下　武司
- Organizer
  大阪府立大学21世紀科学研究機構分子エレクトロニックデバイス研究所・第17回研究会 (P6)
- Place of Presentation
  大阪府立大学学術交流センター（堺）
- Year and Date
  2015-11-06
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 自由エネルギー解析に基づく加水分解酵素によるβ-lactam環分解反応の理論的研究2015
- Author(s)
  安藤寛太，麻田俊雄，小関史朗
- Organizer
  第９回分子科学討論会 (4P096)
- Place of Presentation
  東京工業大学大岡山 (東京)
- Year and Date
  2015-09-19
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 塗布型有機EL素子のための青色燐光材料の理論設計2015
- Author(s)
  吉長晴信，麻田俊雄，小関史朗 , 松下武司
- Organizer
  第９回分子科学討論会 (2P109)
- Place of Presentation
  東京工業大学・大岡山 (東京)
- Year and Date
  2015-09-17
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 安定構造の探索に適する応答核を用いた分子シミュレーションの開発2015
- Author(s)
  山口　高正，麻田俊雄，小関史朗
- Organizer
  大阪府立大学21世紀科学研究機構分子エレクトロニックデバイス研究所・第17回研究会 (P4)
- Place of Presentation
  大阪府立大学学術交流センター（堺）
- Year and Date
  2015-11-06
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 高強度超短パルスによる分子の高次高調波発生の自然軌道解析と制御2015
- Author(s)
  大村周，河野裕彦，小山田隆行，加藤毅，中井克典，小関史朗
- Organizer
  第18回理論化学討論会 (2P12)
- Place of Presentation
  大阪大学（豊中）
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 消化酵素阻害剤BPTIの阻害メカニズムの理論的研究2015
- Author(s)
  野中　康太朗，麻田俊雄，小関史朗
- Organizer
  大阪府立大学21世紀科学研究機構分子エレクトロニックデバイス研究所・第17回研究会 (P3)
- Place of Presentation
  大阪府立大学学術交流センター（堺）
- Year and Date
  2015-11-06
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 分子の複数軌道の高次高調波発生への寄与と搬送波位相制御2015
- Author(s)
  大村周，河野裕彦，小山田隆行，加藤毅，中井克典，小関史朗
- Organizer
  第９回分子科学討論会 (4P105)
- Place of Presentation
  東京工業大学大岡山 (東京)
- Year and Date
  2015-09-19
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] リチウムイオン電池における電解液分解反応に対する電解質分子の影響の理論的解析2015
- Author(s)
  山下大貴，麻田俊雄，小関史朗
- Organizer
  第18回理論化学討論会 (1P29)
- Place of Presentation
  大阪大学（豊中）
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] Response of Molecules to External Fields : Analysis of Time-Dependent Natural Orbitals2011
- Author(s)
  H.Kono, T.Kato, T.Oyamada, S.Koseki
- Organizer
  The 4th Japan-Czech-Slovak (JCS) Symposium for Theoretical and Computational Chemistry
- Place of Presentation
  Prague, Czech Republio(招待講演)
- Year and Date
  2011-05-20
- Data Source
  KAKENHI-PROJECT-21350005
[Presentation] Energetics of the time-dependent natural orbitals of molecules2011
- Author(s)
  H.Kono, T.Kato, T.Oyamada, S.Koseki
- Organizer
  A long-term international workshop on "Dynamics and Correlations in Exotic Nuclei" (DCEN2011)
- Place of Presentation
  Kyoto, Japan(招待講演)
- Year and Date
  2011-09-28
- Data Source
  KAKENHI-PROJECT-21350005
[Presentation] Response of Molecules to External Fields : Analysis of Time-Dependent Natural Orbitals2011
- Author(s)
  H. Kono, T. Kato, T. Oyamada, and S. Koseki
- Organizer
  The 4th Japan-Czech-Slovak (JCS)Symposium for Theoretical and Computational Chemistry
- Place of Presentation
  Prague, Czech Republic
- Year and Date
  2011-05-20
- Data Source
  KAKENHI-PROJECT-21350005
[Presentation] Energetics of the time-dependent natural orbitals of molecules2011
- Author(s)
  H. Kono, T. Kato, T. Oyamada and S. Koseki
- Organizer
  A long-term international workshop on"Dynamics and Correlations in Exotic Nuclei"(DCEN2011)
- Place of Presentation
  Kyoto, Japan
- Year and Date
  2011-09-28
- Data Source
  KAKENHI-PROJECT-21350005
[Presentation] QM/MM分子動力学シミュレーションを用いた電子輸送特性の理論的研究2010
- Author(s)
  太田健一, 麻田俊雄, 小関史朗
- Organizer
  日本化学会年会
- Place of Presentation
  近畿大学,東大阪
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] 氷表面上におけるHCl+ClONO_2→Cl_2+HNO_3反応の理論的研究2010
- Author(s)
  岡島利幸, 麻田俊雄, 小関史朗
- Organizer
  日本化学会年会
- Place of Presentation
  近畿大学,東大阪
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] 量子化学計算プログラムGAMESSを用いた研究の紹介2010
- Author(s)
  小関史朗(依頼講演)
- Organizer
  近畿化学協会コンピュータ部会第77回例会
- Place of Presentation
  大阪科学技術センター,大阪
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] QM/MM MD Simulation of Ir(ppy)_3-CBP and (LiF)_4-Alq_3 layers in Organic Electro- Luminescent Devices2010
- Author(s)
  Shuhei Hamamura, Ken-ichi Oha, Toshio Asada, Shiro Koseki
- Organizer
  The 3rd International Symposium on "Molecular Theory for Real Systems, 40
- Place of Presentation
  Kyoto, Japan
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Ir錯体を用いた発光材料の理論的研究2010
- Author(s)
  浜村秀平, 麻田俊雄, 小関史朗
- Organizer
  日本化学会年会
- Place of Presentation
  近畿大学,東大阪
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] NO^+(H_2O)_nクラスター内反応に関する理論的研究2009
- Author(s)
  麻田俊雄, 小関史朗
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京大学,東京
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Spin-Orbit Coupling Effects in Dihydrides of Third-Row Transition Elements II. Interplay of Nonadiabatic Coupling in Dissociation Path of Rhenium Dihydride2009
- Author(s)
  Shiro Koseki, Noriyuki Shimakura, Yuichi Fujimura, Toshio Asada, Hirohiko Kono
- Organizer
  13th International Congress on Quantum Chemistry, C67
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] 分子サイズの電気回路-分子設計・合成から評価まで-2009
- Author(s)
  小関史朗
- Organizer
  産官学連携フェア2009
- Place of Presentation
  大阪産業創造館4階イベントホール,大阪
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] 有機ELデバイスの理論的研究2009
- Author(s)
  浜村秀平, 麻田俊雄, 小関史朗
- Organizer
  分子エレクトロニックデバイス研究所第5回研究会
- Place of Presentation
  大阪府立大学,堺(ポスター賞受賞)
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] QM/MM計算を用いたAlq_3とLiF界面の構造と電子状態に関する理論的研究2009
- Author(s)
  太田健一, 麻田俊雄, 小関史朗
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京大学,東京
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] 有機Electro-Luminescence(EL)分子の平衡構造および吸収波長に関する理論的研究2009
- Author(s)
  浜村秀平, 麻田俊雄, 小関史朗
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京大学,東京
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] QM/MM計算を用いた電子輸送材料の理論的研究2009
- Author(s)
  太田健一, 麻田俊雄, 小関史朗
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋大学,名古屋
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Trypsin-BPTIにおける自由エネルギー面上でのアシル化反応に関する理論的研究2009
- Author(s)
  麻田俊雄, 竹中規雄, 小谷野哲之, 長岡正隆, 小関史朗
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋大学,名古屋
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Theoretical Study on Phosphorescent Materials for Organic Electro-Luminescent Devices2009
- Author(s)
  Shiro Koseki, Takeshi Matsushita, Toshio Asada
- Organizer
  Fourth East Asia Symposium on Functional Dyes and Advanced materials, Keynote Lecture
- Place of Presentation
  Osaka,Japan
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Theoretical Study on Phosphorescent Materials for Organic Electro-Luminescent Devices2009
- Author(s)
  Shiro Koseki(Invited)
- Organizer
  The Meeting of JSPS Bilateral Joint Projects
- Place of Presentation
  Universitat zu Koln, Koln
- Year and Date
  2009-11-27
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] QM/MM計算を用いたAlq_3とLiF界面の構造と電子状態に関する理論的研究2009
- Author(s)
  小関史朗, 麻田俊雄
- Organizer
  特定領域研究公開シンポジウム
- Place of Presentation
  東京大学,東京
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Spin-Orbit Coupling Effects in OsH_4, HgH_4, and ReH_42009
- Author(s)
  Shiro Koseki(Invited)
- Organizer
  The Meeting of JSPS Bilateral Joint Projects
- Place of Presentation
  Freie Universitat Berlin, Berlin
- Year and Date
  2009-11-24
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Spin-Orbit Coupling and Nonadiabatic Coupling in Dissociation Path of Rhenium Dihydride2009
- Author(s)
  小関史朗, 島倉紀之, 藤村勇一, 麻田俊雄, 河野裕彦
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京大学,東京
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Theoretical Investigations of Proton Transfer Reaction in Hydrated Nirosonium Ions2009
- Author(s)
  Toshio Asada, Shiro Koseki
- Organizer
  13th International Congress on Quantum Chemistry, C5
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] QM/MM計算を用いたAlq_3とLiF界面の構造と電子状態に関する理論的解析2009
- Author(s)
  太田健一, 麻田俊雄, 小関史朗
- Organizer
  分子エレクトロニックデバイス研究所第5回研究会
- Place of Presentation
  大阪府立大学,堺
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] 核波束法を用いた核酸塩基の光学安定性の理論的解明:9H-アデニン2009
- Author(s)
  山口亜希子, 伊藤悠太, 布村拓也, 小関史朗, 藤村勇一, 河野裕彦, 島倉紀之
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋大学,名古屋
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] CBPにドープされたIr(ppy)_3の平衡構造およびスペクトルに関する理論的研究2009
- Author(s)
  浜村秀平, 麻田俊雄, 小関史朗
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋大学,名古屋
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Spin-orbit Coupling Effects in Rhenium Tetra-Hydride2008
- Author(s)
  Shiro Koseki, Taka-aki Hisashima, and Toshio Asada
- Organizer
  World Association on Theory-Oriented Chemistry
- Place of Presentation
  Sydney Australia
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Spin-orbit Coupling in Rhenium Tetra-hydrides (2P26)2008
- Author(s)
  久島孝昭, 麻田俊雄, 小関史朗
- Organizer
  第10回理論化学討論会
- Place of Presentation
  慶応大学,横浜
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] Simulation study of the structure and biochemical activities of cytochrome b52008
- Author(s)
  Toshio Asada, Kichisuke Nishimoto, and Shiro Koseki
- Organizer
  2nd International Conference on Molecular Theory for Real System
- Place of Presentation
  分子科学研究所
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Spin-orbit Coupling Effects in Rhenium Tetra-Hydride2008
- Author(s)
  Shiro Koseki, Taka-aki Hisashima, and Toshio Asada
- Organizer
  2nd International Conference on Molecular Theory for Real System
- Place of Presentation
  分子科学研究所
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] Theoretical Study of the Electron Transferase Activity of Cytochrome b5 Reductase2008
- Author(s)
  Toshio Asada, Kichisuke Nishimoto, and Shiro Koseki
- Organizer
  World Association on Theory-Oriented Chemistry
- Place of Presentation
  Sydney Australia
- Data Source
  KAKENHI-PROJECT-20038042
[Presentation] ペプチド結合を介しかプロトン移動反応に対するαヘリックスの影響の理論的解析(1P083)2007
- Author(s)
  高橋迪禎, 麻田俊雄, 小関史朗
- Organizer
  第1回分子科学討論会
- Place of Presentation
  東北大学,仙台
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] Spin-Orbit Coupling in Simple Transition Metal Hydrides and Application to Organic EL Molecules2007
- Author(s)
  Shiro Koseki
- Organizer
  Practicing Chemistry with Theoretical Tools on the occasion of Professor Mark S. Gordon's 65th Birthday
- Place of Presentation
  Maui Prince Hotel, Hawaii,USA
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] Molecular Dynamics Simulation Study on Stabilities and Reactivities between NADH Cytochrome b5 Reductase and Cytochrome b52007
- Author(s)
  T.Asada, K.Nishimoto, and S.Koseki
- Organizer
  Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symosiitm on Solution Chemistry of Japan
- Place of Presentation
  福岡大学
- Year and Date
  2007-11-24
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] The QM/MM Study of the Stability and Reactions ofcytb5/b5R complex2007
- Author(s)
  T.Asada, S.Koseki
- Organizer
  International Symposium on "Molecular Theory for Real Systems
- Place of Presentation
  京都大学
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] WH_4およびOsH_4における構造変形に関する相対論的研究 (2PC-121)2007
- Author(s)
  久島孝昭, 松下武司, 麻田俊雄, 小関史朗
- Organizer
  第87回春季年会
- Place of Presentation
  関西大学,大阪
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] 局所電場を考慮した誘電連続モデルの開発 (2PC-128)2007
- Author(s)
  臼井靖弘, 麻田俊雄, 小関史朗
- Organizer
  第87回春季年会
- Place of Presentation
  関西大学,大阪
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] イオン対における局所比誘電率を用いた誘電連続モデルの開発",(2P152)2007
- Author(s)
  臼井靖弘, 麻田俊雄, 小関史朗
- Organizer
  第1回分子科学討論会
- Place of Presentation
  東北大学,仙台
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] HfH_4,TaH_4およびReH_4の構造変形に関する相対論的研究 (4P079)2007
- Author(s)
  久島孝昭, 麻田俊雄, 小関史朗
- Organizer
  第1回分子科学討論会
- Place of Presentation
  東北大学,仙台
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] Spin-Orbit Coupling Effects in Di-Hydrides of Third-Row Transition Elements2007
- Author(s)
  Shiro Koseki
- Organizer
  International Conference of Computational Methods in Sciences and Eigneerine 2007
- Place of Presentation
  Hotel Marbella at Corfu,Greece
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] Spin-Orbit Coupling Effects in Di-Hydrides of the Third-Row Transition Elements2007
- Author(s)
  Shiro Koseki
- Organizer
  International Symposium on "Molecular Theory for Real Systems
- Place of Presentation
  京都大学
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] ペプチド結合を介したプロトン移動反応と外傷効果の理論的解析 (2PC-122)2007
- Author(s)
  高橋迪禎, 麻田俊雄, 小関史朗
- Organizer
  第87回春季年会
- Place of Presentation
  関西大学,大阪
- Data Source
  KAKENHI-PROJECT-19029040
[Presentation] 強レーザー場誘起の多電子ダイナミクスと複数活性分子軌道のエネルギー解析
- Author(s)
  大村周，小山田隆行，加藤毅，河野裕彦，小関史朗
- Organizer
  第７回分子科学討論会
- Place of Presentation
  京都テルサ，京都
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] シロール分子のアモルファス相中における電子移動度の理論的解析
- Author(s)
  前田昂太郎，麻田俊雄，小関史朗
- Organizer
  第７回分子科学討論会
- Place of Presentation
  京都テルサ，京都
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 多電子ダイナミクスの原理－電子配置・分子軌道エネルギー解析－
- Author(s)
  河野裕彦，大村周，菅野学，小山田隆行，加藤毅，小関史朗
- Organizer
  第７回分子科学討論会
- Place of Presentation
  京都テルサ，京都
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] Multielectron Dynamics of Molecules: The Chemical Potentials of Time-Dependent Electron Configurations and Molecular Orbitals
- Author(s)
  Hirohiko Kono,Shu Ohmura, Takayuki Oyamada, Tsuyoshi Kato, and Shiro Koseki
- Organizer
  10th Asian International Seminar on Atomic and Molecular Physics
- Place of Presentation
  Taipei, Taiwan, Republic of China
- Invited
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] Theoretical Investigation of High Harmonic Generation using the Time-Dependent Multiconfiguration Theory
- Author(s)
  Shu Ohmura, Takayuki Oyamada, Tsuyoshi Kato, Hirohiko Kono, Shiro Koseki
- Organizer
  第29回化学反応討論会
- Place of Presentation
  東北大学，仙台
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] GAMESSの使い方とそのポイント
- Author(s)
  小関史朗
- Organizer
  情報機構
- Place of Presentation
  大田区産業プラザ，東京
- Invited
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 白金錯体における燐光過程の理論的再検討
- Author(s)
  小関史朗，麻田俊雄，松下武司
- Organizer
  第７回分子科学討論会
- Place of Presentation
  京都テルサ，京都
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] OLEDに用いられる白金錯体の燐光過程に関する理論的研究
- Author(s)
  小関史朗，鍵田侑希，麻田俊雄
- Organizer
  第16回理論化学討論会
- Place of Presentation
  福岡市健康づくりサポートセンター（あいれふ），福岡
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] Quantum Dynamical Effects Revealed by Nuclear Flux Densities
- Author(s)
  Ingo Barth, Christian Bressler, Timm Bredtmann, Thomas Grohmann, Hiroyuki Katsuki, Hirohiko Kono, Shiro Koseki, Joern Manz (invited), Kosuke Nakamura, Kenji Ohmori, Jhon Fredy Perez Torres, Burhard Schmidt, Axel Schild, Christian Stemmle, and Yonggang Yang
- Organizer
  The Copenhagen Conference on Femtochemistry
- Place of Presentation
  Copenhagen, Denmark
- Invited
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] OLEDに用いられるIrおよびPt錯体における発光過程に関する理論研究
- Author(s)
  小関史朗
- Organizer
  新化学技術推進協会・先端化学・材料技術部会
- Place of Presentation
  新化学技術推進協会会議室，東京千代田区・九段
- Invited
- Data Source
  KAKENHI-PROJECT-24245001
[Presentation] 高次高周波発生における時間依存分子軌道の多電子ダイナミクス
- Author(s)
  大村周，小山田隆行，加藤毅，河野裕彦，小関史朗
- Organizer
  第16回理論化学討論会
- Place of Presentation
  福岡市健康づくりサポートセンター（あいれふ），福岡
- Data Source
  KAKENHI-PROJECT-24245001

1. 麻田俊雄 (10285314)

# of Collaborated Projects: 5 results

# of Collaborated Products: 128 results
2. TOMIOKA Hideo (20024599)

# of Collaborated Projects: 3 results

# of Collaborated Products: 0 results
3. KONO Hirohiko (70178226)

# of Collaborated Projects: 3 results

# of Collaborated Products: 26 results
4. Naito Hiroyoshi (90172254)

# of Collaborated Projects: 3 results

# of Collaborated Products: 18 results
5. 池田浩 (30211717)

# of Collaborated Projects: 3 results

# of Collaborated Products: 18 results
6. 八木繁幸 (40275277)

# of Collaborated Projects: 3 results

# of Collaborated Products: 0 results
7. 松井康哲 (90709586)

# of Collaborated Projects: 3 results

# of Collaborated Products: 18 results
8. TAKAHASHI Yasutake (70197185)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
9. KATO Tsuyoshi (10321986)

# of Collaborated Projects: 2 results

# of Collaborated Products: 18 results
10. HISHIKAWA Akiyosi (50262100)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
11. KANNO Manabu (30598090)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
12. FUSHITANI Mizuho (50446259)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
13. 平井克幸 (80208793)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
14. 田中富土雄 (60109874)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
15. 小林隆史 (10342784)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
16. Matsuda Akitaka

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
17. YAMADA Tomozumi

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
18. UMEYAMA Shinji

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
19. 藤村勇一

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

KOSEKI Shiro 小関 史朗

小関 史朗 コセキ シロウ

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Establishment of Innovative Theoretical Approaches for the Design of Amorphous Organic SemiconductorsPrincipal Investigator

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有機EL燐光材料の理論的設計Principal Investigator

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有機EL燐光材料の理論的設計Principal Investigator

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電場中の分子の電子状態とその反応性に関する理論的研究Principal Investigator

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分子デバイス設計を目的とした有機金属化合物の安定性と反応性に関する理論的研究-スピン軌道相互作用効果の理論的見積もり-Principal Investigator

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分子デバイス設計を目的とした有機金属化合物の安定性と反応性に関する理論的研究-スピン軌道相互作用効果の理論的見積もり-Principal Investigator

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KOSEKI Shiro 小関史朗

小関史朗コセキシロウ

[Book] 「金属錯体の量子・計算化学」（山口兆，榊茂好，増田秀樹編著）　第２章　２．１　光励起状態とスピン変換2014

[Book] “機能性色素の科学“（中澄博行編）第３章　色素の理論計算2013