KAWASHIMA Yukio 川島雪生

Researcher Number	90452739
Other IDs	https://orcid.org/0000-0001-5918-1211
Affiliation (based on the past Project Information) *help	2018: 国立研究開発法人理化学研究所, 計算科学研究センター, 研究員 2015 – 2017: 国立研究開発法人理化学研究所, 計算科学研究機構, 研究員 2013 – 2014: 独立行政法人理化学研究所, 計算科学研究機構, 研究員 2013: 理化学研究所, 計算科学研究機構, 研究員
Review Section/Research Field	Principal Investigator Physical chemistry / Computational science Except Principal Investigator Physical chemistry
Keywords	Principal Investigator 水素結合 / 分子シミュレーション / 電子状態計算 / 計算化学 / 理論化学 / 原子核の量子効果 / 経路積分 / 経路積分分子動力学法 / 原子核の量子揺らぎ / 密度汎関数法 … More / 電子状態 / 経路積分分子動力学 / 核の量子揺らぎ / 量子化学 … More Except Principal Investigator TD-DFT / PBC / バンドエンジニアリング / バンド計算 / リニアスケーリング / Order-N化 / DFT / 個体の励起状態 / 吸着エネルギー / 固体表面の電子状態 / LC-DFT(2Gau） / シミュレーション手法 / 多配置電子状態炉論 / 相対論的電子状態理論 / シミュレーション技法 / 多配置電子状態理論 / 擬縮退系 / 理論化学 Less

大規模水素結合系の原子核の量子揺らぎを考慮した分子シミュレーションPrincipal Investigator
- Principal Investigator
  
  川島雪生
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute of Physical and Chemical Research
The development of density functional theory which can describe excited electronic state of hybrid system with both molecule and periodic solid state and its applications
- Principal Investigator
  
  SONG Jong-Won
- Project Period (FY)
  2014 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute of Physical and Chemical Research
Development of a new multiscale molecular simulation system considering nuclear quantum fluctuation and its applicationsPrincipal Investigator
- Principal Investigator
  
  Kawashima Yukio
- Project Period (FY)
  2013 – 2015
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Computational science
- Research Institution
  Institute of Physical and Chemical Research
Development of multiconfigurational electronic structure theory and simulation method for quasidegenerate systems in solution
- Principal Investigator
  
  NAKANO Haruyuki
- Project Period (FY)
  2011 – 2013
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyushu University

All 2018 2017 2016 2015 2014 2013 2012 2011 Other

All Journal Article Presentation Book

[Book] Frontiers of Quantum Chemistry, Eds.: M. J. Wojcik, H. Nakatsuji, B. Kirtman, Y. Ozaki (Nuclear Quantum Effect and H/D Isotope Effect on Hydrogen-Bonded Systems with Path Integral Simulation)2018
- Author(s)
  K. Suzuki, Y. Kawashima, M. Tachikawa
- Total Pages
  16
- Publisher
  Springer
- ISBN
  9789811056505
- Data Source
  KAKENHI-PROJECT-16K05676
[Journal Article] A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid - arsenic acid anion and acetic acid - phosphoric acid anion clusters2018
- Author(s)
  Y. Kawashima, K. Sawada, T. Nakajima, M. Tachikawa
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 印刷中
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05676
[Journal Article] The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method2018
- Author(s)
  B. Chan, Y. Kawashima, K. Hirao
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 印刷中
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05676
[Journal Article] Correlation functional in screened-exchange density functional theory procedures2017
- Author(s)
  Chan Bun、Kawashima Yukio、Hirao Kimihiko
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 38 Issue: 27 Pages: 2307-2315
- DOI
  10.1002/jcc.24882
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05676, KAKENHI-PROJECT-16H07074, KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-17H01188
[Journal Article] Solvent Dependence of Double Proton Transfer in the Formic Acid?Formamidine Complex: Path Integral Molecular Dynamics Investigation2017
- Author(s)
  Kungwan Nawee、Ngaojampa Chanisorn、Ogata Yudai、Kawatsu Tsutomu、Oba Yuki、Kawashima Yukio、Tachikawa Masanori
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 121 Issue: 39 Pages: 7324-7334
- DOI
  10.1021/acs.jpca.7b07010
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0067, KAKENHI-PROJECT-16K05676, KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-26410030
[Journal Article] Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets2017
- Author(s)
  Y. Kawashima, K. Hirao
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 121 Issue: 9 Pages: 2035-2045
- DOI
  10.1021/acs.jpca.7b00162
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-16K05676, KAKENHI-PROJECT-17H01188
[Journal Article] Solvatochromism and Preferential Solvation of Brooker's Merocyanine in Water-Methanol Mixtures2017
- Author(s)
  Yuichi Tanaka, Yukio Kawashima, Norio Yoshida, Haruyuki Nakano
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 38 Issue: 28 Pages: 2411-2419
- DOI
  10.1002/jcc.24902
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K05392, KAKENHI-PROJECT-16K05519, KAKENHI-PROJECT-16K05676, KAKENHI-PUBLICLY-16H00842, KAKENHI-PROJECT-26410030
[Journal Article] Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets2017
- Author(s)
  Y. Kawashima, K. Hirao
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 121 Pages: 2035-2045
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410030
[Journal Article] Assessment of Range-separated Functionals in the Presence of Implicit Solvent: Computation of Oxidation Energy, Reduction Energy and Orbital Energy2017
- Author(s)
  A. Boruah, M. Borpuzari, Y. Kawashima, K. Hirao, R. Kar
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 146 Issue: 16 Pages: 164102-164102
- DOI
  10.1063/1.4981529
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-16K05676, KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-17H01188
[Journal Article] Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations2016
- Author(s)
  Bun Chan, J.-W. Song, Y. Kawashima, and K. Hirao
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 37 Issue: 14 Pages: 1306-1312
- DOI
  10.1002/jcc.24327
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-23225001
[Journal Article] Nuclear Quantum Effect on the Intermolecular Hydrogen Bond of Acetic Acid − phosphorous Acid Anion Cluster: an <b><i>ab initio</i></b> Path Integral Molecular Dynamics Study2016
- Author(s)
  Y. Kawashima, K. Sawada, T. Nakajima, M. Tachikawa
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 15 Issue: 5 Pages: 203-209
- DOI
  10.2477/jccj.2016-0043
- NAID
  130006892715
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-16K05676, KAKENHI-PROJECT-26410030
[Journal Article] From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes2016
- Author(s)
  B. Chan, Y. Kawashima, M. Katouda, T. Nakajima, K. Hirao
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 138 Issue: 4 Pages: 1420-1429
- DOI
  10.1021/jacs.5b12518
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-15K17816, KAKENHI-PUBLICLY-15H01006, KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-23225001
[Journal Article] Quantum simulation for muoniated and deuterated methyl radicals in implicit water solvent: combined ab initio path integral molecular dynamics and the polarizable continuum model simulation study2015
- Author(s)
  K. Yamada, Y. Kawashima, and M. Tachikawa
- Journal Title
  
  Mol. Sim.
  
  Volume: なし Issue: 10-12 Pages: 832-839
- DOI
  10.1080/08927022.2014.938070
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-25870599, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013
[Journal Article] Theoretical study on the stability of double-decker type metal phthalocyanines, M(Pc)2 and M(Pc)2+ (M = Ti, Sn and Sc): critical assessment on the performance of density functionals2015
- Author(s)
  M. Sumimoto, Y. Kawashima, K. Hori, H. Fujimoto
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 17 Issue: 9 Pages: 6478-6483
- DOI
  10.1039/c4cp05645k
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-23225001
[Journal Article] Effects of monohydration on an adenine-thymine base pair2015
- Author(s)
  S. Watanabe, Y. Ogata, T. Kawatsu, Y. Kawashima, and M. Tachikawa
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 134 Issue: 7 Pages: 84-84
- DOI
  10.1007/s00214-015-1686-7
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15KT0067, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-23225001
[Journal Article] Theoretical vibrational spectra of OH-(H2O)2: Effect of quantum distribution and vibrational coupling2015
- Author(s)
  Y. Ogata, Y. Kawashima, K. Takahashi, and M. Tachikawa
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 17 Issue: 38 Pages: 25505-25515
- DOI
  10.1039/c5cp03632a
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0067, KAKENHI-PROJECT-26410030, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-23225001
[Journal Article] Towards the Complete Range Separation of Non-Hybrid Exchange-Correlation Functional2015
- Author(s)
  B. Chan, J. W. Song, Y. Kawashima, K. Hirao
- Journal Title
  
  J. Comp. Chem.
  
  Volume: 36 Issue: 12 Pages: 871-877
- DOI
  10.1002/jcc.23867
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-23225001
[Journal Article] Muon-electron hyperfine coupling constants of muoniated ethyl radical: a path integral simulation study with semi-empirical molecular orbital method2014
- Author(s)
  K. Yamada, Y. Kawashima, M. Tachikawa
- Journal Title
  
  Chin. J. Phys.
  
  Volume: -
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25870599
[Journal Article] Accurate Prediction of Hyperfine Coupling Constant in Muoniated and Hydrogenated Ethyl Radicals: Ab Initio Path Integral Simulation Study with Density Functional Theory Method2014
- Author(s)
  K. Yamada, Y. Kawashima, M. Tachikawa
- Journal Title
  
  J. Chem. Theory. Comput.
  
  Volume: 10 Issue: 5 Pages: 2005-2015
- DOI
  10.1021/ct500027z
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-25870599, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013
[Journal Article] An Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-plane Ring Deformation of Hydrogen2014
- Author(s)
  Y. Kawashima, M. Tachikawa
- Journal Title
  
  J. Chem. Theory Comp.
  
  Volume: 10 Issue: 1 Pages: 153-163
- DOI
  10.1021/ct4007986
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-25870599, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013
[Journal Article] Is the structure of hydroxide dihydrate OH-(H2O)2? : An ab initio path integral molecular dynamics study2014
- Author(s)
  Y. Ogata, Y. Kawashima, K. Takahashi, and M. Tachikawa
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 134 Issue: 1 Pages: 1587-1582
- DOI
  10.1007/s00214-014-1587-1
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-25870599, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-PROJECT-23225001
[Journal Article] Theoretical study of substituent effect on the electronic excited states of chromophore in cyan flurescent proteins2014
- Author(s)
  M. Takahashi, J. Koseki, Y. Kita, Y. Kawashima, M. Tachikawa
- Journal Title
  
  Chin. J. Phys.
  
  Volume: -
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25870599
[Journal Article] Nuclear quantum effect and temperature dependence on the hydrogen-bonded structure of base pairs2013
- Author(s)
  M. Daido, Y. Kawashima, M. Tachikawa
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 34 Issue: 28 Pages: 2403-2411
- DOI
  10.1002/jcc.23399
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-25870599
[Journal Article] Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study2013
- Author(s)
  Y. Kawashima, M. Tachikawa
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 571 Pages: 23-27
- DOI
  10.1016/j.cplett.2013.03.080
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-25870599
[Journal Article] Ab initio path integral simulations for the fluoride ion-water clusters: Competitive nuclear quantum effect between F－-water and water-water hydrogen bonds2013
- Author(s)
  Y. Kawashima, K. Suzuki, M. Tachikawa
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 117 Issue: 24 Pages: 5205-5210
- DOI
  10.1021/jp403295h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-25870599
[Journal Article] Nuclear quantum effect on protonated Lysine with asymmetric low barrier hydrogen bond: ab initio path integral molecular dynamics study2013
- Author(s)
  Y. Ogata, M. Daido, Y. Kawashima, M. Tachikawa
- Journal Title
  
  RSC Adv.
  
  Volume: 3 Issue: 47 Pages: 23252-23257
- DOI
  10.1039/c3ra44077j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-25870599
[Journal Article] Three-dimensional Reference Interaction Site Model Self-consistent Field Study of the Solvation and Electronic Structures of [Cr(H2O)6]3+ in Aqueous Solution2013
- Author(s)
  S. Fujishige, Y. Kawashima, N. Yoshida, H. Nakano
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 117 Issue: 34 Pages: 8314-8322
- DOI
  10.1021/jp405876g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-23550018, KAKENHI-PROJECT-25410021, KAKENHI-PROJECT-25870599
[Journal Article] Efficient and Accurate Approximation to Relativistic Multireference Perturbation Theory2012
- Author(s)
  S. Suzuki, R. Ebisuzaki, Y. Kawashima, Y. Watanabe, H. Nakano
- Journal Title
  
  Kyushu University Global-COE Program, Science for Future Molecular Systems
  
  Volume: 5 Pages: 41-43
- Data Source
  KAKENHI-PROJECT-23550018
[Journal Article] Solvent Effect on the Fluorescence Spectra of Coumarin 120 in Water: A Combined Quantum Mechanical and Molecular Mechanical Study2012
- Author(s)
  Y. Kawashima, S. Yamamoto, T. Sakata, H. Nakano, K. Nishiyama, R. Akiyama
- Journal Title
  
  J. Phys. Soc. Jpn.
  
  Volume: 81 Issue: Suppl.A Pages: SA024-SA024
- DOI
  10.1143/jpsjs.81sa.sa024
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550018, KAKENHI-PROJECT-24655018, KAKENHI-PLANNED-20118007
[Journal Article] Solvent effect on the absorption spectra of coumarin 120 in water : A combined quantum mechanical and molecular mechanical study2011
- Author(s)
  T. Sakata, Y. Kawashima, H. Nakano
- Journal Title
  
  J. Chem. Phys
  
  Volume: 134 (1) Issue: 1
- DOI
  10.1063/1.3506616
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550018
[Journal Article] A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals : implementation for electronic excited states2011
- Author(s)
  Y. Kawashima, H. Nakano, J. Jung, S. Ten-no
- Journal Title
  
  Phys. Chem. Chem. Phys
  
  Volume: 13 (24) Issue: 24 Pages: 11731-11738
- DOI
  10.1039/c1cp20438f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550018
[Journal Article] Parallel Implementation of the Four- Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions2011
- Author(s)
  R. Ebisuzaki, Y. Watanabe, Y. Kawashima, H. Nakano
- Journal Title
  
  J. Chem. Theory Comp
  
  Volume: 7 (4) Issue: 4 Pages: 998-1005
- DOI
  10.1021/ct2000205
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550018
[Presentation] HPC を用いた電子状態計算に基づく分子動力学シミュレーション2018
- Author(s)
  川島雪生
- Organizer
  第1 回近畿大学生物理工学部HPC シンポジウム「HPC システムを使った生命科学― 分子スケールから細胞に向けて ―」
- Invited
- Data Source
  KAKENHI-PROJECT-16K05676
[Presentation] Development of combined quantum mechanical and molecular mechanical method under periodic boundary condition2018
- Author(s)
  Y. Kawashima, K. Ishimura, M. Shiga
- Organizer
  16th International Congress of Quantum Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05676
[Presentation] NTChemを用いたab initio分子動力学シミュレーション2018
- Author(s)
  川島雪生
- Organizer
  第8回NTChemワークショップ
- Invited
- Data Source
  KAKENHI-PROJECT-16K05676
[Presentation] 長距離補正密度汎関数法を用いた結晶系の電子状態計算へ向けて2017
- Author(s)
  川島雪生
- Organizer
  第65回量子物理化学セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-16K05676
[Presentation] 長距離補正密度汎関数法を用いた結晶系の電子状態計算へ向けて2017
- Author(s)
  川島雪生
- Organizer
  第65回量子物理化学セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-26410030
[Presentation] HPC を用いた電子状態計算に基づく分子動力学シミュレーション2017
- Author(s)
  川島雪生
- Organizer
  第1回近畿大学生物理工学部HPC シンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-26410030
[Presentation] NTChemを用いたab initio分子動力学シミュレーション2017
- Author(s)
  川島雪生
- Organizer
  第8回NTChemワークショップ
- Invited
- Data Source
  KAKENHI-PROJECT-26410030
[Presentation] 周期境界条件を課した長距離補正密度汎関数法の計算2017
- Author(s)
  川島雪生、平尾公彦
- Organizer
  第11回分子科学討論会2017仙台
- Data Source
  KAKENHI-PROJECT-26410030
[Presentation] Long-Range Corrected Density Functional Theory for Extended Systems2017
- Author(s)
  Y. Kawashima
- Organizer
  3rd Japan-Thai Workshop on Theoretical and Computational Chemistry 2017
- Invited
- Data Source
  KAKENHI-PROJECT-16K05676
[Presentation] Toward path integral molecular dynamics simulation of biomolecules”,2017
- Author(s)
  川島雪生
- Organizer
  3rd Japan-Thai workshop on Theoretical and Computational Chemistry
- Invited
- Data Source
  KAKENHI-PROJECT-26410030
[Presentation] 周期境界条件を課した長距離補正密度汎関数法の計算2017
- Author(s)
  川島雪生、平尾公彦
- Organizer
  第11回分子科学討論会2017仙台
- Data Source
  KAKENHI-PROJECT-16K05676
[Presentation] 長距離補正密度汎関数を用いた結晶系の電子状態計算へ向けて2017
- Author(s)
  川島雪生
- Organizer
  第65回量子物理化学セミナー
- Place of Presentation
  横浜市立大学（神奈川県横浜市）
- Invited
- Data Source
  KAKENHI-PROJECT-16K05676
[Presentation] NTChemとスパコンを用いた大規模フラーレン分子の高精度計算2016
- Author(s)
  川島雪生
- Organizer
  第5回NTChemワークショップ
- Place of Presentation
  秋葉原UDX（東京都千代田区）
- Year and Date
  2016-03-09
- Invited
- Data Source
  KAKENHI-PROJECT-26410030
[Presentation] NTChemとスパコンを用いた大規模フラーレン分子の高精度計算2016
- Author(s)
  川島雪生
- Organizer
  第5回NTChemワークショップ
- Place of Presentation
  秋葉原UDX（東京都千代田区）
- Year and Date
  2016-03-09
- Invited
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] Path integral molecular dynamics simulation of anionic molecular systems2016
- Author(s)
  Y. Kawashima
- Organizer
  第676回化学・物質工学セミナー
- Place of Presentation
  長崎大学（長崎県長崎市）
- Invited
- Data Source
  KAKENHI-PROJECT-16K05676
[Presentation] Toward path integral molecular dynamics simulation of biomolecules2016
- Author(s)
  Y. Kawashima
- Organizer
  2nd Japan-Thai workshop on Theoretical and Computational Chemistry 2016
- Place of Presentation
  横浜市立大学（神奈川県横浜市）
- Year and Date
  2016-09-21
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05676
[Presentation] フラーレンの性質2016
- Author(s)
  川島雪生
- Organizer
  第2回天高アカデメイア
- Place of Presentation
  大阪府立天王寺高等学校（大阪府大阪市）
- Invited
- Data Source
  KAKENHI-PROJECT-16K05676
[Presentation] 長距離補正密度汎関数法を用いた結晶系の計算2016
- Author(s)
  川島雪生、平尾公彦
- Organizer
  第10回分子科学討論会2016神戸
- Place of Presentation
  神戸ファッションマート（兵庫県神戸市）
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-16K05676
[Presentation] 長距離補正密度汎関数法を用いた結晶系の計算2016
- Author(s)
  川島雪生、平尾公彦
- Organizer
  第10回分子科学討論会2016神戸
- Place of Presentation
  神戸ファッションマート(兵庫県神戸市）
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-26410030
[Presentation] Toward path integral molecular dynamics simulation of biomolecules2016
- Author(s)
  Y. Kawashima
- Organizer
  2nd Japan-Thai workshop on Theoretical and Computational Chemistry 2016
- Place of Presentation
  Yokohama City University in Yokohama, Kanagawa, Japan
- Year and Date
  2016-09-21
- Invited
- Data Source
  KAKENHI-PROJECT-26410030
[Presentation] 経路積分分子動力学シミュレーションを用いた大規模計算の可能性2015
- Author(s)
  川島雪生
- Organizer
  第12回稲盛フロンティア研究講演会『実践的課題への応用に向けた大規模計算技術の可能性』
- Place of Presentation
  九州大学
- Year and Date
  2015-01-23
- Invited
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] 長距離補正密度汎関数法の高速化アルゴリズムの開発2015
- Author(s)
  川島雪生、平尾公彦
- Organizer
  第9回分子科学討論会2015東京
- Place of Presentation
  東京工業大学(東京都大田区)
- Year and Date
  2015-09-21
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] MPc2およびMPc2+(M=Ti, Nb)の分子物性に関する理論的研究2015
- Author(s)
  隅本倫徳、濱本信次、川島雪生、堀憲次、藤本斉
- Organizer
  第9回分子科学討論会2015東京
- Place of Presentation
  東京工業大学(東京都大田区)
- Year and Date
  2015-09-21
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] 長距離補正密度汎関数法の高速化アルゴリズムの開発2015
- Author(s)
  川島雪生、平尾公彦
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学(東京都大田区)
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-26410030
[Presentation] MPc2およびMPc2+(M=Ti, Nb)の分子物性に関する理論的研究2015
- Author(s)
  隅本倫徳、濱本信次、川島雪生、堀憲次、藤本斉
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学(東京都大田区)
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-26410030
[Presentation] Configuration Search of Water Hexamer Anion: A Simulated Annealing Study2014
- Author(s)
  Y. Kawashima, H. Nakano, T. Sato, K. Yagi
- Organizer
  “Dynamical ordering and integrated functions” 2nd International Symposium
- Place of Presentation
  Campus Plaza Kyoto, Kyoto
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] 植物代謝および光防御機構の解明のための量子化学計算アプローチ2014
- Author(s)
  川島雪生
- Organizer
  CBI学会2014年大会　フォーカストセッション　第一原理計算とメタボロミクス：予測と実証
- Place of Presentation
  タワーホール船堀　（東京都江東区）
- Year and Date
  2014-10-30
- Invited
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] ab initio経路積分分子動力学法を用いたOH-水二量体への原子核の量子効果の影響2013
- Author(s)
  緒方勇大、川島雪生、高橋開人、立川仁典
- Organizer
  第7回分子科学討論会2013京都
- Place of Presentation
  京都テルサ、京都
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] ab initio経路積分分子動力学法を用いたマレイン酸水素の分子内水素結合の解析2013
- Author(s)
  川島雪生、立川仁典
- Organizer
  第7回分子科学討論会2013京都
- Place of Presentation
  京都テルサ、京都
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] The ring deformation of hydrogen maleate anion: A path integral molecular dynamics study2013
- Author(s)
  Y. Kawashima, M. Tachikawa
- Organizer
  5th International Symposium on Theoretical Chemistry
- Place of Presentation
  Todai-ji National Center, Nara
- Invited
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] Nuclear quantum effect on OH－(H2O)2 with ab initio path integral molecular dynamics2013
- Author(s)
  Y. Ogata, Y. Kawashima. K. Takahashi, M. Tachikawa
- Organizer
  3rd International Conference on Molecular Simulation
- Place of Presentation
  Kobe International Conference Center, Kobe
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] Ti(Pc)2およびTi(Pc)2+の分子構造と電子構造に関する理論的研究2013
- Author(s)
  隅本倫徳、川島雪生、堀憲次、藤本斉
- Organizer
  第7回分子科学討論会2013京都
- Place of Presentation
  京都テルサ、京都
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] エキゾチック分子系の理論化学2013
- Author(s)
  小柳勝彦、北幸海、山田健太、川島雪生、立川仁典
- Organizer
  第16回理論化学討論会
- Place of Presentation
  福岡あいれふ、福岡
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] Quantum simulation for exotic molecules: Quantum Monte Carlo and Path Integral approach2013
- Author(s)
  K. Koyanagi, Y. Kita, K. Yamada, Y. Kawashima, M. Tachikawa
- Organizer
  3rd International Conference on Molecular Simulation
- Place of Presentation
  Kobe International Conference Center, Kobe
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] The ring deformation of hydrogen maleate anion: A path integral molecular dynamics study2013
- Author(s)
  Y. Kawashima, M. Tachikawa
- Organizer
  Sixth Asia-Pacific Conference of Theoretical and Computational Chemistry
- Place of Presentation
  Gyeongju Hilton Hotel, Gyeongju, Korea
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] ab initio経路積分分子動力学法を用いた低障壁水素結合を持つプロトン化リシンの解析2013
- Author(s)
  緒方勇大、大道雅史、川島雪生、立川仁典
- Organizer
  第16回理論化学討論会
- Place of Presentation
  福岡あいれふ、福岡
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] 多参照摂動法と原子価結合法によるシラベンゼン類の励起状態の解析2012
- Author(s)
  二宮幸浩、中垣雅之、川島雪生、中野晴之
- Organizer
  分子科学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-23550018
[Presentation] Four-component relativistic multireference perturbation theory2011
- Author(s)
  R. Ebisuzaki, S. Suzuki, Y. Kawashima, Y. Watanabe, H. Nakano
- Organizer
  7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo
- Data Source
  KAKENHI-PROJECT-23550018
[Presentation] 原子核の量子効果と温度効果を考慮したOH-(H2O)2クラスターの理論研究
- Author(s)
  緒方勇大、川島雪生、高橋開人、立川仁典
- Organizer
  第17回理論化学討論会
- Place of Presentation
  名古屋大学
- Year and Date
  2014-05-22 – 2014-05-24
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] 長距離補正密度汎関数法におけるHF交換積分の解析
- Author(s)
  川島雪生、平尾公彦
- Organizer
  第17回理論化学討論会
- Place of Presentation
  名古屋大学
- Year and Date
  2014-05-22 – 2014-05-24
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] Analysis of Exact Exchange in Long-Range Corrected Density Functional Theory
- Author(s)
  Y. Kawashima, K. Hirao
- Organizer
  19th International Workshop on Quantum Systems in Chemistry, Physics and Biology
- Place of Presentation
  Tamsui, Taiwan
- Year and Date
  2014-11-11 – 2014-11-17
- Data Source
  KAKENHI-PROJECT-25870599
[Presentation] 長距離補正密度汎関数法を用いた物性計算におけるHF交換積分の解析
- Author(s)
  川島雪生、平尾公彦
- Organizer
  第8回分子科学討論会2014東広島
- Place of Presentation
  広島大学
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-25870599

1. NAKANO Haruyuki (90251363)

# of Collaborated Projects: 1 results

# of Collaborated Products: 8 results
2. WATANABE Yoshihiro (20315055)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
3. YOSHIDA Norio (10390650)

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
4. TSUNEDA Takao (20312994)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. SONG Jong-Won (70612167)

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
6. 立川仁典

# of Collaborated Projects: 0 results

# of Collaborated Products: 5 results
7. 平尾公彦

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results

KAWASHIMA Yukio 川島 雪生

Research Projects

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大規模水素結合系の原子核の量子揺らぎを考慮した分子シミュレーションPrincipal Investigator

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The development of density functional theory which can describe excited electronic state of hybrid system with both molecule and periodic solid state and its applications

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Development of a new multiscale molecular simulation system considering nuclear quantum fluctuation and its applicationsPrincipal Investigator

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Development of multiconfigurational electronic structure theory and simulation method for quasidegenerate systems in solution

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[Book] Frontiers of Quantum Chemistry, Eds.: M. J. Wojcik, H. Nakatsuji, B. Kirtman, Y. Ozaki (Nuclear Quantum Effect and H/D Isotope Effect on Hydrogen-Bonded Systems with Path Integral Simulation)2018

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[Journal Article] A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid - arsenic acid anion and acetic acid - phosphoric acid anion clusters2018

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[Journal Article] The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method2018

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[Journal Article] Correlation functional in screened-exchange density functional theory procedures2017

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[Journal Article] Solvent Dependence of Double Proton Transfer in the Formic Acid?Formamidine Complex: Path Integral Molecular Dynamics Investigation2017

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[Journal Article] Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets2017

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[Journal Article] Solvatochromism and Preferential Solvation of Brooker's Merocyanine in Water-Methanol Mixtures2017

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[Journal Article] Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets2017

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[Journal Article] Assessment of Range-separated Functionals in the Presence of Implicit Solvent: Computation of Oxidation Energy, Reduction Energy and Orbital Energy2017

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[Journal Article] Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations2016

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[Journal Article] Nuclear Quantum Effect on the Intermolecular Hydrogen Bond of Acetic Acid − phosphorous Acid Anion Cluster: an <b><i>ab initio</i></b> Path Integral Molecular Dynamics Study2016

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KAWASHIMA Yukio 川島雪生