Kurashige Yuki 倉重佑輝

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KURASHIGE Yuki 倉重佑輝

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Researcher Number	30510242
Other IDs
Affiliation (Current)	2025: 京都大学, 理学研究科, 准教授
Affiliation (based on the past Project Information) *help	2020 – 2025: 京都大学, 理学研究科, 准教授 2019: 京都大学, 理学研究科, 特定准教授 2016 – 2017: 京都大学, 理学研究科, 特定准教授 2015: 分子科学研究所, 理論・計算分子科学領域, 助教 2009 – 2015: Institute for Molecular Science, 理論・計算分子科学研究領域, 助教
Review Section/Research Field	Principal Investigator Physical chemistry / Basic Section 32010:Fundamental physical chemistry-related / Science and Engineering / Transformative Research Areas, Section (II) Except Principal Investigator Physical chemistry
Keywords	Principal Investigator 電子状態理論 / 量子化学計算 / 密度行列繰り込み群 / 多参照理論 / 量子化学 / 電子状態 / 励起状態計算 / 電子相関理論 / 金属錯体 / 遷移金属錯体 … More / 励起状態 / 電子相関 / 時間依存変分原理 / 量子ダイナミクス / 高性能計算 / テンソルネットワーク / 電子機能 / 電子励起状態 / 分子システム / 分子結晶 / エネルギー移動 / 密度行列 / 低ランク近似 / 理論化学 / テンソル分解 / 有効ハミルトニアン / 分子集合 / 複合励起 / 分子集合系 / 多参照電子状態理論 / 光スピンクロスオーバー / 光反応 / 分子集合体 / 有機金属複合体 / 多参照電子相関理論 / 水分解反応 / EPR / 金属酵素 / ルシフェラーゼ / 光合成系２ / 項間交差 / 多配置理論 / 多配置電子状態 / 磁場応答 / 光学応答 / 分子物性 … More Except Principal Investigator 電子相関 / 量子化学 / 多状態法 / 光合成 / 酸素発生触媒 / 超微細相互作用 / スピン軌道相互作用 / 理論計算 / 酵素反応 / フォトクロミック / 励起状態 / 化学反応 / 密度行列繰り込み群 / π共役 / 計算化学 / 理論化学 Less

ハイエンド量子化学計算による多核金属錯体の触媒能の学理構築Principal Investigator
- Principal Investigator
  
  倉重佑輝
- Project Period (FY)
  2025 – 2026
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  Kyoto University
Exponential acceleration of quantum nuclear wave packet dynamics using tensor network systemsPrincipal Investigator
- Principal Investigator
  
  倉重佑輝
- Project Period (FY)
  2023 – 2027
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Kyoto University
Development of an electron correlation theory for excited states of molecular aggregatesPrincipal Investigator
- Principal Investigator
  
  Kurashige Yuki
- Project Period (FY)
  2019 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Kyoto University
Theoretical analysis of photochemical reactions of transition metal complexes –– the complex processes involving spin symmetry changes ––Principal Investigator
- Principal Investigator
  
  倉重佑輝
- Project Period (FY)
  2016 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Kyoto University
有機金属複合体など凝縮重電子系複合体の光反応の理論的研究Principal Investigator
- Principal Investigator
  
  倉重佑輝
- Project Period (FY)
  2014 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Institute for Molecular Science
Theory and its applications based on density matrix renormalization group for multiple-electronic-state chemical processes
- Principal Investigator
  
  YANAI Takeshi
- Project Period (FY)
  2013 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute for Molecular Science
Theoretical investigation of the intermediate structures of catalytic cycles by the multi configurational theoriesPrincipal Investigator
- Principal Investigator
  
  KURASHIGE Yuki
- Project Period (FY)
  2013 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute for Molecular Science
Theoretical investigation of energetics and kinetics of multi-state reactionsPrincipal Investigator
- Principal Investigator
  
  KURASHIGE Yuki
- Project Period (FY)
  2011 – 2012
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute for Molecular Science
Method development and applications for analysis of strongly-correlated many-electron excitation states of large-scaleπconjugate systems with high-accuracy multireference theory
- Principal Investigator
  
  YANAI Takeshi
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute for Molecular Science
Developments of molecular theories for magnetic and optical response propertiesPrincipal Investigator
- Principal Investigator
  
  KURASHIGE Yuki
- Project Period (FY)
  2009 – 2010
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute for Molecular Science

[Journal Article] Zero-field splitting tensor of the triplet excited states of aromatic molecules: A valence full-π complete active space self-consistent field study2024
- Author(s)
  Katsuki Miyokawa, Yuki Kurashige
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 128 Issue: 12 Pages: 2349-2356
- DOI
  10.1021/acs.jpca.4c00466
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K26614
[Journal Article] Encoding a Many-Body Potential Energy Surface into a Grid-Based Matrix Product Operator2024
- Author(s)
  Hino Kentaro、Kurashige Yuki
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: xxx Issue: 9 Pages: 3839-3849
- DOI
  10.1021/acs.jctc.4c00046
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23KJ1334, KAKENHI-PROJECT-23K26614
[Journal Article] Importance of dynamical electron correlation in diabatic couplings of electron-exchange processes2022
- Author(s)
  Nishio Soichiro、Kurashige Yuki
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 156 Issue: 11 Pages: 114107-114107
- DOI
  10.1063/5.0075978
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02675, KAKENHI-PROJECT-21J14877
[Journal Article] Required nearest-neighbor Coulomb interactions for a charge-ordered phase transition in (TMTTF)2MF6 with inversion symmetry breaking in crystal2022
- Author(s)
  Kitamura Naoki、Kurashige Yuki
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 787 Pages: 139254-139254
- DOI
  10.1016/j.cplett.2021.139254
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02675
[Journal Article] Matrix Product State Formulation of the MCTDH Theory in Local Mode Representations for Anharmonic Potentials2022
- Author(s)
  Kentaro Hino, Yuki Kurashige
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 18 Issue: 2 Pages: 3347-3356
- DOI
  10.1021/acs.jctc.9b00963
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02675
[Journal Article] Rank-one basis made from matrix-product states for a low-rank approximation of molecular aggregates2019
- Author(s)
  Nishio Soichiro、Kurashige Yuki
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 151 Issue: 8 Pages: 084110-084110
- DOI
  10.1063/1.5093346
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02675
[Journal Article] Experimental and theoretical investigation of fluorescence solvatochromism of dialkoxyphenyl-pyrene molecules2018
- Author(s)
  Lu Fengniu、Kitamura Naoki、Takaya Tomohisa、Iwata Koichi、Nakanishi Takashi、Kurashige Yuki
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 20 Issue: 5 Pages: 3258-3264
- DOI
  10.1039/c7cp06811e
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-16H00782, KAKENHI-PUBLICLY-16H00850, KAKENHI-PUBLICLY-16H00855, KAKENHI-PLANNED-25104011, KAKENHI-PROJECT-15H03801
[Journal Article] A mechanistic insight into metal-cluster p-envelopment: a dual binding mode involving bent and planar ligand-conformers2016
- Author(s)
  Kohei Masai, Katsunori Shirato, Koji Yamamoto, Yuki Kurashiged, Tetsuro Murahashi
- Journal Title
  
  Chem. Commun.
  
  Volume: 52 Issue: 38 Pages: 6427-6430
- DOI
  10.1039/c6cc01536k
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-16H00855, KAKENHI-PLANNED-25104010, KAKENHI-PROJECT-15H03789
[Journal Article] Computational Evidence of Inversion of 1La and 1Lb-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study2016
- Author(s)
  S. Shirai, Y. Kurashige, and T. Yanai
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: - Issue: 5 Pages: 2366-2372
- DOI
  10.1021/acs.jctc.6b00210
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PUBLICLY-15H01097, KAKENHI-PUBLICLY-16H00855, KAKENHI-PROJECT-16H04101
[Journal Article] A pentanuclear iron catalyst designed for water oxidation2016
- Author(s)
  Masaya Okamura, Mio Kondo, Reiko Kuga, Yuki Kurashige, Takeshi Yanai, Shinya Hayami, Vijayendran K. K. Praneeth, Masaki Yoshida, Ko Yoneda, Satoshi Kawata, and Shigeyuki Masaoka
- Journal Title
  
  Nature
  
  Volume: 530 Issue: 7591 Pages: 465-468
- DOI
  10.1038/nature16529
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26620160, KAKENHI-PROJECT-15K17827, KAKENHI-PUBLICLY-15H00889, KAKENHI-PUBLICLY-15H01097, KAKENHI-PUBLICLY-26104538, KAKENHI-PROJECT-13J04037, KAKENHI-PROJECT-25410030, KAKENHI-PROJECT-25410078, KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-15H05480, KAKENHI-PROJECT-25708011
[Journal Article] Modulation of benzene or naphthalene binding to palladium cluster sites by the backside-ligand effect2015
- Author(s)
  Y. Ishikawa, S. Kimura, K. Takase, K. Yamamoto, Y. Kurashige, T. Yanai, T. Murahashi
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 54 Issue: 8 Pages: 2482-2486
- DOI
  10.1002/ange.201409499
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25410030, KAKENHI-PUBLICLY-26104538
[Journal Article] Synthesis of Molecular Wires Strapped by π-Conjugated Side Chains: Integration of Dehydrobenzo[20]annulene Units2015
- Author(s)
  J. Terao, M. Ohsawa, H. Masai, Y. Kurashige, T. Fujihara, and Y. Tsuji
- Journal Title
  
  J. Org. Chem.
  
  Volume: 80 Issue: 17 Pages: 8874-8880
- DOI
  10.1021/acs.joc.5b01414
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PUBLICLY-26104521, KAKENHI-PUBLICLY-26104538, KAKENHI-PUBLICLY-26110514, KAKENHI-PROJECT-13J01889, KAKENHI-PROJECT-25410030, KAKENHI-PROJECT-26620029, KAKENHI-PROJECT-26288090
[Journal Article] Acid/Base-Regulated Reversible Electron Transfer Disproportionation of N-N linked Bicarbazole and Biacridine Derivatives2015
- Author(s)
  Palash Pandit,† Koji Yamamoto,† (†: equally contributed) Toshikazu Nakamura, Katsuyuki Nishimura, Yuki Kurashige, Takeshi Yanai, Go Nakamura, Shigeyuki Masaoka, Ko Furukawa, Yumi Yakiyama, Masaki Kawano and Shuhei Higashibayashi
- Journal Title
  
  Chemical Science
  
  Volume: 印刷中 Issue: 7 Pages: 4160-4173
- DOI
  10.1039/c5sc00946d
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-26860005, KAKENHI-PUBLICLY-26104538, KAKENHI-PROJECT-25410030, KAKENHI-PROJECT-25410124, KAKENHI-PROJECT-25410158, KAKENHI-PROJECT-25287091
[Journal Article] Aggregation-Induced Photon Upconversion through Control of the Triplet Energy Landscapes of the Solution and Solid States2015
- Author(s)
  Pengfei Duan, Nobuhiro Yanai, Yuki Kurashige, and Nobuo Kimizuka
- Journal Title
  
  Angew. Chem. Int. Ed.
  
  Volume: 54 Issue: 26 Pages: 7544-7549
- DOI
  10.1002/anie.201501449
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PUBLICLY-26104529, KAKENHI-PUBLICLY-26104538, KAKENHI-PROJECT-25220805, KAKENHI-PROJECT-25410030
[Journal Article] Fully internally contracted multireference configuration interaction theory using density matrix renormalization group: A reduced-scaling implementation derived by computer-aided tensor factorization2015
- Author(s)
  M. Saitow, Y. Kurashige, and T. Yanai
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 11 Issue: 11 Pages: 5120-5131
- DOI
  10.1021/acs.jctc.5b00270
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H01097, KAKENHI-PUBLICLY-26104538, KAKENHI-PROJECT-25410030, KAKENHI-PROJECT-25288013
[Journal Article] Modulation of Benzene or Naphthalene Binding to Palladium Cluster Sites by the Backside-Ligand Effect2015
- Author(s)
  Y. Ishikawa, S. Kimura, K. Takase, K. Yamamoto, Y. Kurashige, T. Yanai, and T. Murahashi
- Journal Title
  
  Angew. Chem. Int. Ed.
  
  Volume: 54 Issue: 8 Pages: 2482-2486
- DOI
  10.1002/anie.201409499
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PLANNED-25104010, KAKENHI-PROJECT-24685016
[Journal Article] Multinuclear Metal-Binding Ability of a Carotene2015
- Author(s)
  T. Murahashi et al.
- Journal Title
  
  Nature Communications
  
  Volume: 6 Issue: 1 Pages: 6742-6749
- DOI
  10.1038/ncomms7742
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-15K13663, KAKENHI-PUBLICLY-26104538, KAKENHI-PROJECT-15H03789, KAKENHI-PROJECT-25410030, KAKENHI-PLANNED-25104010
[Journal Article] Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications2015
- Author(s)
  T. Yanai, Y. Kurashige, J. Chalupsky, T. N. Lan, and M. Saitow
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 115 Issue: 5 Pages: 283-299
- DOI
  10.1002/qua.24808
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030, KAKENHI-PUBLICLY-26104538
[Journal Article] Scalar relativistic calculations of hyperfine coupling constants using ab initio density matrix renormalization group method in combination with third-order Douglas-Kroll-Hess transformation: case studies of 4d transition metals2015
- Author(s)
  T. N. Lan, Y. Kurashige, and T. Yanai
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 11 Issue: 1 Pages: 73-81
- DOI
  10.1021/ct5007778
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030, KAKENHI-PUBLICLY-26104538
[Journal Article] Radical O-O coupling reaction in diferrate-mediated water oxidation studied with multireference wave function theory2014
- Author(s)
  Y. Kurashige, M. Saitow, J. Chalupsky; and T. Yanai
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: - Issue: 24 Pages: 11988-11999
- DOI
  10.1039/c3cp55225j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Theoretical study of the π→π* excited states of oligoacenes: a full π-valance DMRG-CASPT2 study2014
- Author(s)
  Y. Kurashige and T. Yanai
- Journal Title
  
  Bull. Chem. Soc. Jpn
  
  Volume: 87 Issue: 10 Pages: 1071-1073
- DOI
  10.1246/bcsj.20140180
- NAID
  130004153323
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030, KAKENHI-PUBLICLY-26104538
[Journal Article] Toward reliable prediction of hyperfine coupling constants using ab initio density matrix renormalization group method: diatomic radicals as test cases2014
- Author(s)
  L. N. Tran, Y. Kurashige, and T. Yanai
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: - Issue: 5 Pages: 1953-1967
- DOI
  10.1021/ct400978j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Reactivity of Binuclear Non-Heme Iron Δ9 Desaturase Studied by Large-scale Multireference Ab Initio Calculations2014
- Author(s)
  J. Chalupsky, T. A. Rokob, Y. Kurashige, T. Yanai, E. I. Solomon, L. Rulisek, and M. Srnec
- Journal Title
  
  J. Am. Chem. Soc,
  
  Volume: 136 Issue: 45 Pages: 15977-15991
- DOI
  10.1021/ja506934k
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030, KAKENHI-PUBLICLY-26104538
[Journal Article] Ab Initio Density Matrix Renormalization Group Study of Magnetic Coupling in Dinuclear Iron and Chromium Complexes2014
- Author(s)
  T. V. Harris, Y. Kurashige, T. Yanai, and K. Morokuma,
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 140 Issue: 5
- DOI
  10.1063/1.4863345
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] 第1章 1-2 金属錯体系における電子相関理論の進展2014
- Author(s)
  倉重佑輝、柳井毅
- Journal Title
  
  錯体化学会選書 10
  
  Volume: 10 Pages: 23-41
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013
[Journal Article] Complete active space second-order perturbation theory with cumulant approximation for large entanglement space from density matrix renormalization group2014
- Author(s)
  Y. Kurashige, J. Chalupsky, T. N. Lan, and T. Yanai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 141 Issue: 17
- DOI
  10.1063/1.4900878
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030, KAKENHI-PUBLICLY-26104538
[Journal Article] More π electrons make a difference: emergence of many radicals on graphene nanoribbons studied by ab initio DMRG theory2013
- Author(s)
  W. Mizukami
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 9 Issue: 1 Pages: 401-407
- DOI
  10.1021/ct3008974
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23750027, KAKENHI-PROJECT-24655018
[Journal Article] Highly scalable multireference configuration interaction theory with internal contraction of density matrix renormalization group wave function2013
- Author(s)
  M. Saitow, Y. Kurashige, and T. Yanai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 139 Issue: 4
- DOI
  10.1063/1.4816627
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and -CASPT2 Study on the Photochromic Ring-Opening of Spiropyran2013
- Author(s)
  F. Liu, Y, Kurashige, T. Yanai, K. Morokuma
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 9 Issue: 10 Pages: 44624469-44624469
- DOI
  10.1021/ct400707k
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245005, KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Entangled quantum electronic wavefunctions of the Mn4Ca cluster in photosystem II2013
- Author(s)
  Y. Kurashige, G. K-L. Chan, and T. Yanai
- Journal Title
  
  Nature Chemistry
  
  Volume: 5 Issue: 8 Pages: 660-666
- DOI
  10.1038/nchem.1677
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition2012
- Author(s)
  T. Yanai
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 14 Issue: 21 Pages: 7809-7820
- DOI
  10.1039/c2cp23767a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23750027, KAKENHI-PROJECT-24655018
[Journal Article] Optimization of orbital-specific virtuals in local Moller-Plesset perturbation theory2012
- Author(s)
  Yuki Kurashige, Jun Yang, Garnet K.-L. Chan, Frederick R. Manby
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 136 Issue: 12
- DOI
  10.1063/1.3696962
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23750027
[Journal Article] Extended implementation of canonical transformation theory : parallelization and a new level-shifted condition2012
- Author(s)
  Yanai, T.; Kurashige, Y.; Neuscamman, E.; Chan, G. K-L.
- Journal Title
  
  Phys. Chem. Chem. Phys
  
  Volume: 14巻 Pages: 7809-7820
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] Optimization of orbital-specific virtuals in local Moller-Plesset perturbation theory2012
- Author(s)
  Y.Kurashige, J.Yang, G.K.-L.Chan, and F.R.Manby
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 136 Pages: 124106-7
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23750027
[Journal Article] Second-order perturbation theory with a DMRG self-consistent field reference function : Theory and application to the study of chromium dimer2011
- Author(s)
  Kurashige Y.; Yanai, T.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 135巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] Tensor factrizations of local second-order Moller Plesset theory2011
- Author(s)
  J.Yang, Y.Kurashige, F.R.Manby, G.K.-L.Chan
- Journal Title
  
  The Journal of Chemical Physics 134
- Data Source
  KAKENHI-PROJECT-21750028
[Journal Article] Second-order perturbation theory with a DMRG self-consistent field reference function : Theory and application to the study of chromium dimer2011
- Author(s)
  Y.Kurashige
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 135 Issue: 9 Pages: 94104-9
- DOI
  10.1063/1.3629454
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027, KAKENHI-PROJECT-23750027
[Journal Article] Efficient evaluation of the Coulomb force in Gaussian and finite-element Coulomb method2010
- Author(s)
  Yuki Kurashige
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750028
[Journal Article] Efficient evaluation of the Coulomb force in Gaussian and finite-element Coulomb method2010
- Author(s)
  Y.Kurashige, T.Nakajima, T.Sato, K.Hirao
- Journal Title
  
  The Journal of Chemical Physics 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750028
[Journal Article] Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory2010
- Author(s)
  T.Yanai, Y.Kurashige, E.Neuscamman, G.K.-L.Chan
- Journal Title
  
  The Journal of Chemical Physics 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750028
[Journal Article] Novel Quantum States of Electron Spins in Polycarbenes from ab initio Density Matrix Renormalization Group Calculations2010
- Author(s)
  Mizukami, W.; Kurashige, Y.; Yanai, T.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 133巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations2010
- Author(s)
  W.Mizukami, Y.Kurashige, T.Yanai
- Journal Title
  
  The Journal of Chemical Physics 133
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750028
[Journal Article] Multireference quantum chemistry through a joint density matrix renormalisation group and canonical transformation theory2010
- Author(s)
  Yanai, T.; Kurashige, Y.; Neuscamman, E.; Chan, G. K-L.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 132巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] High-performance ab initio density matrix renormalization group method : applicability to large-scale multireference problems for metal compounds2009
- Author(s)
  Y.Kurashige, T.Yanai
- Journal Title
  
  The Journal of Chemical Physics 130
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750028
[Journal Article] Ab initio study of the excited singlet states of all transα,ω-diphenylpolyenes with one to seven polyene double bonds : Simulation of the spectral data within Franck?Condon approximation2009
- Author(s)
  Mizukami, W ; Kurashige, Y.; Ehara, M.; Yanai, T.; Itoh, T.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 131巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] High performance ab initio density matrix renormalization group method : Applicability to large-scale multireference problems for metal compounds2009
- Author(s)
  Kurashige, Y.; Yanai, T.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 130巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] High-performance ab initio density matrix renormalization group method : Applicability to large-scale multireference problems for metal compounds2009
- Author(s)
  Y.Kurashige
- Journal Title
  
  Journal of Chemical Physics 130
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] High-performance ab initio density matrix renormalization group method : applicability to large-scale multireference problems for metal compounds2009
- Author(s)
  Yuki Kurashige
- Journal Title
  
  The Journal of Chemical Physics 130
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750028
[Journal Article] Ab initio study of the excited singlet states of all-trans α, ω-diphenylpolyenes with one to seven polyene double bonds : Simulation of the spectral data within Franck.Condon approximation2009
- Author(s)
  W.Mizukami, Y.Kurashige, M.Ehara, T.Yanai, T.Ito
- Journal Title
  
  The Journal of Chemical Physics 131
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] 多参照電子相関理論による単核Fe錯体MLCT状態の長寿命化メカニズムの解明2023
- Author(s)
  吉田拓海，倉重佑輝
- Organizer
  第７３回錯体化学討論会
- Data Source
  KAKENHI-PROJECT-23K26614
[Presentation] グリッド基底による高次元ポテンシャルエネルギー曲面の行列積表現の開発2023
- Author(s)
  樋野健太郎,　倉重佑輝
- Organizer
  第１７回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K26614
[Presentation] Molecular mechanism of SCO in Fe complexesand methods in non-adiabatic molecular dynamics2023
- Author(s)
  Yuki Kurashige
- Organizer
  Les Houches 2023: Quantum Dynamics and Spectroscopy
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K26614
[Presentation] 半古典プロパゲータを用いた高効率なスペクトル計算手法の開発2023
- Author(s)
  津村将弥,　倉重佑輝
- Organizer
  第１７回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K26614
[Presentation] 多参照電子相関理論によるラジカルPt錯体の光スピン偏極に関する研究2023
- Author(s)
  曽和亮佑,　倉重佑輝
- Organizer
  第７３回錯体化学討論会
- Data Source
  KAKENHI-PROJECT-23K26614
[Presentation] Low-rank型波動関数理論によるπ共役分子集合体における励起子の解析2022
- Author(s)
  西尾宗一郎, 倉重佑輝
- Organizer
  第１６回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19H02675
[Presentation] Low-rank型波動関数を用いた分子集合体励起状態のモデルハミルトニアン解析2022
- Author(s)
  西尾宗一郎, 倉重佑輝
- Organizer
  第２４回理論化学討論会
- Data Source
  KAKENHI-PROJECT-19H02675
[Presentation] 多自由度系の高精度核波束ダイナミクス実現に向けたMatrix Product State MCTDHにおけるgrid基底の開発2022
- Author(s)
  樋野健太郎, 倉重佑輝
- Organizer
  第１６回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19H02675
[Presentation] 局在化振動を利用した Matrix Product State MCTDH の開発2022
- Author(s)
  樋野健太郎, 倉重佑輝
- Organizer
  第２４回理論化学討論会
- Data Source
  KAKENHI-PROJECT-19H02675
[Presentation] Ab initio modeling of electronic transition processes in molecular aggregates2021
- Author(s)
  Yuki Kurashige
- Organizer
  Pacifichem 2021
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19H02675
[Presentation] Time-dependent matrix-product states for quantum dynamics in many degrees of freedom2021
- Author(s)
  Yuki Kurashige
- Organizer
  Pacifichem 2021
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19H02675
[Presentation] Quantum chemistry meets quantum computer2020
- Author(s)
  Yuki Kurashige
- Organizer
  Quantum Computational Materials Science Roundtable
- Invited
- Data Source
  KAKENHI-PROJECT-19H02675
[Presentation] Theoretical investigation of spin conversion processes in molecular systems2019
- Author(s)
  Yuki Kurashige
- Organizer
  (XVth Quantum Reactive Scattering Workshop
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19H02675
[Presentation] Excited-State Quantum Dynamics with Tim-Dependent Matrix-Product States2019
- Author(s)
  Yuki Kurashige
- Organizer
  Asia-Pacific Association of Theoretical and Computational Chemists
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19H02675
[Presentation] 多自由度系の多状態核波束ダイナミクス: 時間依存MPS-MCTDH法の開発2019
- Author(s)
  倉重佑輝
- Organizer
  分子科学討論会
- Data Source
  KAKENHI-PROJECT-19H02675
[Presentation] Ab initio modeling of inter-molecular electronic transition processes in molecular aggregates2017
- Author(s)
  Yuki Kurashige
- Organizer
  WATOC2017 (11th Triennial Congress of the World Association of Theoretical and Computational Chemists)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00855
[Presentation] Applications of DMRG-based multireference correlation theories2016
- Author(s)
  Y. Kurashige
- Organizer
  251st ACS National Meeting
- Place of Presentation
  San Diego Convention Center, California, USA
- Year and Date
  2016-03-13
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 電子状態理論による分子システムのボトムアップ的理解2016
- Author(s)
  倉重佑輝
- Organizer
  日本化学会東海支部若手研究者フォーラム
- Place of Presentation
  名古屋大学千種キャンパス
- Invited
- Data Source
  KAKENHI-PUBLICLY-16H00855
[Presentation] Applications of DMRG-based multireference correlation theories2016
- Author(s)
  Y. Kurashige
- Organizer
  251st ACS National Meeting
- Place of Presentation
  San Diego Convention Center, California, USA
- Year and Date
  2016-03-13
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26104538
[Presentation] Quantum chemistry meets density matrix renormalization group (DMRG) theory: Theory and applications to π-conjugated systems2015
- Author(s)
  Yuki Kurashige
- Organizer
  WPI-MANA seminar
- Place of Presentation
  茨城県つくば市MANAセンター
- Year and Date
  2015-03-19
- Invited
- Data Source
  KAKENHI-PUBLICLY-26104538
[Presentation] Quantum chemistry meets density matrix renormalization group (DMRG) theory: Theory and applications to π-conjugated systems2015
- Author(s)
  Yuki Kurashige
- Organizer
  WPI-MANA Seminar
- Place of Presentation
  茨城県つくば市、MANAセンター
- Year and Date
  2015-03-19
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] Applications of DMRG-based multireference correlation theories2015
- Author(s)
  Y. Kurashige
- Organizer
  The 15th International Congress of Quantum Chemistry (ICQC) Satellite
- Place of Presentation
  AICS, Kobe, Hyogo, Japan
- Year and Date
  2015-06-18
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26104538
[Presentation] Development of Multireference Electronic -Structure Methods and Application to Multinuclear Complexes and Metalloenzymes2015
- Author(s)
  Yuki Kurashige
- Organizer
  The 95th Annual Meeting of the Chemical Society of Japan
- Place of Presentation
  千葉県船橋市、日大船橋キャンパス
- Year and Date
  2015-03-29
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 多参照電子状態理論の最近の進展2015
- Author(s)
  倉重佑輝
- Organizer
  第２９回九州大学CMSセミナー
- Place of Presentation
  福岡県福岡市、九大伊都キャンパス
- Year and Date
  2015-01-23
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] Development of Multireference Electronic -Structure Methods and Application to Multinuclear Complexes and Metalloenzymes2015
- Author(s)
  Yuki Kurashige
- Organizer
  The 94th Annual Meeting of the Chemical Society of Japan
- Place of Presentation
  千葉県船橋市日大船橋キャンパス
- Year and Date
  2015-03-29
- Invited
- Data Source
  KAKENHI-PUBLICLY-26104538
[Presentation] 多参照電子状態理論の最近の進展2015
- Author(s)
  倉重佑輝
- Organizer
  第２９回九州大学CMSセミナー
- Place of Presentation
  福岡県福岡市九大伊都キャンパス
- Year and Date
  2015-01-23
- Invited
- Data Source
  KAKENHI-PUBLICLY-26104538
[Presentation] Applications of DMRG-based multireference correlation theories2015
- Author(s)
  Y. Kurashige
- Organizer
  The 15th International Congress of Quantum Chemistry (ICQC) Satellite
- Place of Presentation
  AICS, Kobe, Hyogo, Japan
- Year and Date
  2015-06-18
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 有機結晶におけるマルチエキシトン生成機構の理論的解明2014
- Author(s)
  倉重佑輝
- Organizer
  「柔らかな分子系」第５回ワークショップ
- Place of Presentation
  広島県広島市、アステールプラザ
- Year and Date
  2014-09-20
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 有機結晶におけるマルチエキシトン生成機構の理論的解明2014
- Author(s)
  倉重佑輝
- Organizer
  新学術領域「柔らかな分子系」第５回ワークショップ
- Place of Presentation
  広島県広島市アステールプラザ
- Year and Date
  2014-09-20
- Invited
- Data Source
  KAKENHI-PUBLICLY-26104538
[Presentation] 多配置電子状態理論を用いた光合成マンガンクラスタおよび人工金属錯体水分解反応の研究2014
- Author(s)
  倉重佑輝、柳井毅
- Organizer
  異分野融合による新材料開発のための計算科学ー光合成マンガンクラスタ－の理論計算ー
- Place of Presentation
  兵庫県神戸市、神戸理研AICS
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] 多参照電子状態理論によるπ共役分子の励起状態解析2014
- Author(s)
  倉重佑輝
- Organizer
  新学術領域「柔らかな分子系」第７回ワークショップ
- Place of Presentation
  愛知県岡崎市岡崎カンファレンスセンター
- Year and Date
  2014-12-13
- Invited
- Data Source
  KAKENHI-PUBLICLY-26104538
[Presentation] 多参照電子状態理論によるπ共役分子の励起状態解析2014
- Author(s)
  倉重佑輝
- Organizer
  「柔らかな分子系」第７回ワークショップ
- Place of Presentation
  愛知県岡崎市、岡崎CC
- Year and Date
  2014-12-13
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 多参照電子相関理論における最近の進展2014
- Author(s)
  倉重佑輝
- Organizer
  スーパーコンピューターワークショップ２０１４
- Place of Presentation
  愛知県、岡崎コンファレンスセンター
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 多配置電子状態理論を用いた光合成マンガンクラスタおよび人工金属錯体水分解反応の研究2014
- Author(s)
  倉重佑輝、柳井毅
- Organizer
  異分野融合による新材料開発のための計算科学-光合成マンガンクラスターの理論計算-
- Place of Presentation
  兵庫県、神戸理研AICS
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 鉄(VI)二核錯体を介した酸素生成反応の理論的研究2014
- Author(s)
  倉重佑輝、斎藤雅明、J. Chalupsky、柳井毅
- Organizer
  日本化学会第94春季年会
- Place of Presentation
  愛知県、名古屋大学東山キャンパス
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 密度行列繰り込み群を基礎とする多配置電子状態理論の開発と応用: PSII Mn4Ca クラスターの構造と電子状態の検討2013
- Author(s)
  倉重佑輝,柳井毅
- Organizer
  日本化学会第95回春期年会
- Place of Presentation
  滋賀
- Year and Date
  2013-03-22
- Data Source
  KAKENHI-PROJECT-23750027
[Presentation] 多参照波動関数理論で解く光合成系IIマンガンクラスタの電子構造2013
- Author(s)
  倉重佑輝
- Organizer
  新学術領域研究「人工光合成」第2回公開シンポジウム特別セッション
- Place of Presentation
  京都府、立命館朱雀キャンパス
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 多核金属酵素・触媒の電子状態計算～光合成水分解反応を中心に～2013
- Author(s)
  倉重佑輝、柳井毅
- Organizer
  TCCI 第3回実験化学との交流シンポジウム
- Place of Presentation
  京都府、京都大学福井謙一記念研究センター
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II2013
- Author(s)
  Y. Kurashige
- Organizer
  The 51st Annual Meeting of the Biophysical Society of Japan
- Place of Presentation
  京都府、国立京都国際会館
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 光合成系IIマンガンクラスタの電子構造に関する理論的研究2013
- Author(s)
  倉重佑輝、柳井毅
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都府京都市、京都テルサ
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] 多核金属酵素・触媒の電子状態計算～光合成水分解反応を中心に～2013
- Author(s)
  倉重佑輝、柳井毅
- Organizer
  TCCI 第3回実験化学との交流シンポジウム
- Place of Presentation
  京都府京都市、京都大学福井謙一記念研究センター
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II2013
- Author(s)
  Yuki Kurashige
- Organizer
  The 5th JCS International Symposium on Theoretical Chemistry
- Place of Presentation
  奈良県、東大寺総合文化センター
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 光合成系IIマンガンクラスタの電子構造に関する理論的研究2013
- Author(s)
  倉重佑輝、柳井毅
- Organizer
  第７回分子科学討論会
- Place of Presentation
  京都府、京都テルサ
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 密度行列繰込み群法を基礎とする高精度多配置波動関数理論の開発と応用:光合成系II マンガンクラスターの構造と酸化状態の検討2012
- Author(s)
  倉重佑輝,柳井毅
- Organizer
  日本化学会第94回春期年会
- Place of Presentation
  神奈川
- Year and Date
  2012-03-25
- Data Source
  KAKENHI-PROJECT-23750027
[Presentation] 密度行列繰り込み群を基礎とする多配置電子状態理論の開発と応用2012
- Author(s)
  倉重佑輝,柳井毅
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京
- Year and Date
  2012-09-18
- Data Source
  KAKENHI-PROJECT-23750027
[Presentation] Determination of oxidation state of Mn4Ca cluster in photosystem II from entangled many-body quantum simulations2012
- Author(s)
  Kurashige,T.Yanai
- Organizer
  Structure and Dynamics of Photosynthetic Systems
- Place of Presentation
  Okayama, Japan
- Year and Date
  2012-10-22
- Data Source
  KAKENHI-PROJECT-23750027
[Presentation] DMRG-CASPT2 theory for large-scale multi-reference problems2011
- Author(s)
  Y.Kurashige,T.Yanai
- Organizer
  European Seminar on Computational Methods in Quantum Chemistry
- Place of Presentation
  Drφbak, Norway
- Year and Date
  2011-06-18
- Data Source
  KAKENHI-PROJECT-23750027
[Presentation] High-performance ab initio density matrix renormalization group method for quantum chemical problems2011
- Author(s)
  Y.Kurashige, T.Yanai
- Organizer
  International Conference on Computational Science
- Place of Presentation
  Singapore, Singapore
- Year and Date
  2011-06-01
- Data Source
  KAKENHI-PROJECT-23750027
[Presentation] 多核金属錯体の高精度計算に向けたDMRG-CASPT2 法の開発2011
- Author(s)
  倉重佑輝,柳井毅
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-23750027
[Presentation] Recent developments in multireference electronic-structure theory2010
- Author(s)
  Y.Kurashige
- Organizer
  Centre for Computational Chemistry Meeting
- Place of Presentation
  Bristol, UK
- Year and Date
  2010-02-08
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] テンソル積分解を用いた局所電子相関理論の開発2010
- Author(s)
  倉重佑輝
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪大学(大阪府)
- Year and Date
  2010-09-15
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] Recent developments in multireference electronic-structure theory2010
- Author(s)
  倉重佑輝
- Organizer
  Centre for Computational Chemistry meeting
- Place of Presentation
  ブリストル大学, 英国
- Year and Date
  2010-02-08
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] DMRG-CASPT2 theory : A multireference correlation theory utilizing the density matrix renormalization group algorithm2010
- Author(s)
  Yuki Kurashige
- Organizer
  Pacifichem 2010
- Place of Presentation
  ホノルル(米国)
- Year and Date
  2010-12-15
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] Recent developments in multireference quantum chemistry2010
- Author(s)
  Yuki Kurashige
- Organizer
  Theoretical Chemistry Informal Seminar
- Place of Presentation
  University of Cambridge (United Kingdom)
- Year and Date
  2010-04-16
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] DMRG-CASPT2 theory : A multireference correlation theory utilizing the density matrix renormalization group2010
- Author(s)
  Y.Kurashige
- Organizer
  Pacifichem2010
- Place of Presentation
  Honolulu, USA
- Year and Date
  2010-12-15
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] Recent developments in multireference quantum chemistry2010
- Author(s)
  Y.Kurashige
- Organizer
  Theoretical Chemistry Informal Seminar
- Place of Presentation
  Cambridge, UK
- Year and Date
  2010-04-16
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] テンソル積分解を用いた局所電子相関理論の開発2010
- Author(s)
  倉重佑輝
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪
- Year and Date
  2010-09-15
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] Density matrix renormalization group algorithm for metal complex themistry2009
- Author(s)
  倉重佑輝
- Organizer
  238th ACS National Meeting
- Place of Presentation
  Washington D.C., USA
- Year and Date
  2009-08-16
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] Density matrix renormalization group algorithm for metal complex chemistry2009
- Author(s)
  Y.Kurashige
- Organizer
  238th ACS National Meeting
- Place of Presentation
  Washington, DC, USA
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] 金属含有化合物の高精度計算に向けたDMRG-SCF法の開発2009
- Author(s)
  倉重佑輝
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-21
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] 多核金属系やπ共役系など擬縮重電子系に対する分子理論の展開2009
- Author(s)
  倉重佑輝
- Organizer
  特定領域「実在系の分子理論」研究交流会
- Place of Presentation
  金沢
- Year and Date
  2009-09-05
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] 金属含有化合物の高精度計算に向けたDMRG-SCF法の開発2009
- Author(s)
  倉重佑輝
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋大学, 愛知県
- Year and Date
  2009-09-21
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] 多核金属系やπ共役系など擬縮重電子系に対する分子理論の展開2009
- Author(s)
  倉重佑輝
- Organizer
  特定領域「実在系の分子理論」研究交流会
- Place of Presentation
  金沢文化ホール, 石川県
- Year and Date
  2009-09-05
- Data Source
  KAKENHI-PROJECT-21750028
[Presentation] 密度行列繰り込み群を基礎とする多配置電子状態理論の開発と応用: PSII Mn4Caクラスターの構造と電子状態の検討
- Author(s)
  倉重佑輝
- Organizer
  日本化学会第９５回春期年会
- Place of Presentation
  立命館大学草津キャンパス（滋賀）
- Data Source
  KAKENHI-PROJECT-23750027
[Presentation] 分子多参照電子状態
- Author(s)
  倉重佑輝
- Organizer
  CMSI「新物質・新量子相の基礎科学」夏の学校 2014
- Place of Presentation
  滋賀県高島市、白浜荘
- Year and Date
  2014-08-21 – 2014-08-22
- Invited
- Data Source
  KAKENHI-PROJECT-25410030
[Presentation] 多核金属錯体の高精度計算に向けたDMRG-CASPT2法の開発
- Author(s)
  倉重佑輝, 柳井毅
- Organizer
  第５回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター（北海道）
- Data Source
  KAKENHI-PROJECT-23750027
[Presentation] 密度行列繰込み群法を基礎とする高精度多配置波動関数理論の開発と応用：光合成系IIマンガンクラスターの構造と酸化状態の検討
- Author(s)
  倉重佑輝, 柳井毅
- Organizer
  日本化学会第９４回春期年会
- Place of Presentation
  慶應大学日吉キャンパス（神奈川）
- Data Source
  KAKENHI-PROJECT-23750027
[Presentation] 密度行列繰り込み群を基礎とする多配置電子状態理論の開発と応用
- Author(s)
  倉重佑輝
- Organizer
  第６回分子科学討論会
- Place of Presentation
  東京大学本郷キャンパス（東京）
- Data Source
  KAKENHI-PROJECT-23750027
[Presentation] DMRG-CASPT2 theory for large-scale multi-reference problems
- Author(s)
  Yuki Kurashige
- Organizer
  European Seminar on Computational Methods in Quantum Chemistry
- Place of Presentation
  Drobak, Norway
- Data Source
  KAKENHI-PROJECT-23750027

1. YANAI Takeshi (00462200)

# of Collaborated Projects: 2 results

# of Collaborated Products: 23 results
2. MOROKUMA Keiji (40111083)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
3. SAITOW Masaaki

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
4. CHALPUSKY Jakub

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. TRAN Lan

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
6. CHUNG Lung Wa

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
7. LIU Fengyi

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
8. KONDO Mio

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
9. OKAMURA Masaya

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
10. 寺尾潤

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
11. 山本浩司

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
12. 楊井伸浩

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
13. 正岡重行

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
14. VIJAYENDRAN Praneeth

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
15. 村橋哲郎

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
16. 岩田耕一

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Kurashige Yuki 倉重 佑輝

KURASHIGE Yuki 倉重 佑輝

Research Projects

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Co-Researchers

ハイエンド量子化学計算による多核金属錯体の触媒能の学理構築Principal Investigator

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Exponential acceleration of quantum nuclear wave packet dynamics using tensor network systemsPrincipal Investigator

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Development of an electron correlation theory for excited states of molecular aggregatesPrincipal Investigator

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Theoretical analysis of photochemical reactions of transition metal complexes &#8211;&#8211; the complex processes involving spin symmetry changes &#8211;&#8211;Principal Investigator

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有機金属複合体など凝縮重電子系複合体の光反応の理論的研究Principal Investigator

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Theory and its applications based on density matrix renormalization group for multiple-electronic-state chemical processes

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Theoretical investigation of the intermediate structures of catalytic cycles by the multi configurational theoriesPrincipal Investigator

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Theoretical investigation of energetics and kinetics of multi-state reactionsPrincipal Investigator

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Method development and applications for analysis of strongly-correlated many-electron excitation states of large-scaleπconjugate systems with high-accuracy multireference theory

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Developments of molecular theories for magnetic and optical response propertiesPrincipal Investigator

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[Journal Article] Zero-field splitting tensor of the triplet excited states of aromatic molecules: A valence full-π complete active space self-consistent field study2024

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[Journal Article] Encoding a Many-Body Potential Energy Surface into a Grid-Based Matrix Product Operator2024

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[Journal Article] Importance of dynamical electron correlation in diabatic couplings of electron-exchange processes2022

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Kurashige Yuki 倉重佑輝

KURASHIGE Yuki 倉重佑輝

Theoretical analysis of photochemical reactions of transition metal complexes –– the complex processes involving spin symmetry changes ––Principal Investigator