倉重 佑輝

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氏名(漢字/フリガナ/アルファベット表記)
倉重 佑輝/クラシゲ ユウキ/Kurashige, Yuki
所属部署・職名(部局/所属/講座等/職名)
理学研究科/化学専攻理論化学講座/特定准教授
取得学位
学位名(日本語) 学位名(英語) 大学(日本語) 大学(英語) 取得区分
修士(工学) 東京大学
博士(工学) 東京大学
researchmap URL
https://researchmap.jp/kurashige
論文
著者 著者(日本語) 著者(英語) タイトル タイトル(日本語) タイトル(英語) 書誌情報等 書誌情報等(日本語) 書誌情報等(英語) 出版年月 査読の有無 記述言語 掲載種別 公開
Midori Akiyama, Yuto Tsuchiya, Ayumi Ishii, Miki Hasegawa, Yuki Kurashige, and Kyoko Nozaki Midori Akiyama, Yuto Tsuchiya, Ayumi Ishii, Miki Hasegawa, Yuki Kurashige, and Kyoko Nozaki Midori Akiyama, Yuto Tsuchiya, Ayumi Ishii, Miki Hasegawa, Yuki Kurashige, and Kyoko Nozaki Phosphorescence Resulting from Interaction between Two Non–equivalent Metals on a Helical π–Conjugated Surface Phosphorescence Resulting from Interaction between Two Non–equivalent Metals on a Helical π–Conjugated Surface Phosphorescence Resulting from Interaction between Two Non–equivalent Metals on a Helical π–Conjugated Surface Chemistry An Asian Journal, 13, 1902-1905 Chemistry An Asian Journal, 13, 1902-1905 Chemistry An Asian Journal, 13, 1902-1905 2018/07 英語 研究論文(学術雑誌) 公開
F. Lu, N. Kitamura, T. Takaya, K. Iwata, T. Nakanishi, Y. Kurashige F. Lu, N. Kitamura, T. Takaya, K. Iwata, T. Nakanishi, Y. Kurashige F. Lu, N. Kitamura, T. Takaya, K. Iwata, T. Nakanishi, Y. Kurashige Experimental and theoretical investigation of fluorescence solvatochromism of dialkoxyphenyl-pyrene molecules Experimental and theoretical investigation of fluorescence solvatochromism of dialkoxyphenyl-pyrene molecules Experimental and theoretical investigation of fluorescence solvatochromism of dialkoxyphenyl-pyrene molecules Physical chemistry chemical physics, 20, 3258-3264 Physical chemistry chemical physics, 20, 3258-3264 Physical chemistry chemical physics, 20, 3258-3264 2017/11 英語 研究論文(学術雑誌) 公開
K. Miyata, Y. Kurashige, K. Watanabe, T. Sugimoto, S. Takahashi, S. Tanaka, J. Takeya, T. Yanai, Y. Matsumoto K. Miyata, Y. Kurashige, K. Watanabe, T. Sugimoto, S. Takahashi, S. Tanaka, J. Takeya, T. Yanai, Y. Matsumoto K. Miyata, Y. Kurashige, K. Watanabe, T. Sugimoto, S. Takahashi, S. Tanaka, J. Takeya, T. Yanai, Y. Matsumoto Coherent singlet fission activated by symmetry breaking Coherent singlet fission activated by symmetry breaking Coherent singlet fission activated by symmetry breaking Nature chemistry, 9, 983-989 Nature chemistry, 9, 983-989 Nature chemistry, 9, 983-989 2017/05 英語 研究論文(学術雑誌) 公開
T. Yanai, Y. Kurashige, M. Saitow, J. Chalupský, R. Lindh, P.-Å. Malmqvist T. Yanai, Y. Kurashige, M. Saitow, J. Chalupský, R. Lindh, P.-Å. Malmqvist T. Yanai, Y. Kurashige, M. Saitow, J. Chalupský, R. Lindh, P.-Å. Malmqvist Influence of the choice of projection manifolds in the CASPT2 implementation Influence of the choice of projection manifolds in the CASPT2 implementation Influence of the choice of projection manifolds in the CASPT2 implementation Molecular physics, 115, 2077-2085 Molecular physics, 115, 2077-2085 Molecular physics, 115, 2077-2085 2016/12 英語 研究論文(学術雑誌) 公開
Masai K, Shirato K, Yamamoto K, Kurashige Y, Murahashi T Masai K, Shirato K, Yamamoto K, Kurashige Y, Murahashi T Masai K, Shirato K, Yamamoto K, Kurashige Y, Murahashi T A mechanistic insight into metal-cluster π-envelopment: a dual binding mode involving bent and planar ligand-conformers. A mechanistic insight into metal-cluster π-envelopment: a dual binding mode involving bent and planar ligand-conformers. A mechanistic insight into metal-cluster π-envelopment: a dual binding mode involving bent and planar ligand-conformers. Chemical communications, 52, 6427-6430 Chemical communications, 52, 6427-6430 Chemical communications, 52, 6427-6430 2016/04 英語 研究論文(学術雑誌) 公開
Shirai S, Kurashige Y, Yanai T Shirai S, Kurashige Y, Yanai T Shirai S, Kurashige Y, Yanai T 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 Study. 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 Study. 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 Study. Journal of chemical theory and computation, 12, 2366-2372 Journal of chemical theory and computation, 12, 2366-2372 Journal of chemical theory and computation, 12, 2366-2372 2016/04 英語 研究論文(学術雑誌) 公開
Okamura M, Kondo M, Kuga R, Kurashige Y, Yanai T, Hayami S, Praneeth VK, Yoshida M, Yoneda K, Kawata S, Masaoka S Okamura M, Kondo M, Kuga R, Kurashige Y, Yanai T, Hayami S, Praneeth VK, Yoshida M, Yoneda K, Kawata S, Masaoka S Okamura M, Kondo M, Kuga R, Kurashige Y, Yanai T, Hayami S, Praneeth VK, Yoshida M, Yoneda K, Kawata S, Masaoka S A pentanuclear iron catalyst designed for water oxidation. A pentanuclear iron catalyst designed for water oxidation. A pentanuclear iron catalyst designed for water oxidation. Nature, 530, 7591, 465-468 Nature, 530, 7591, 465-468 Nature, 530, 7591, 465-468 2016/02 研究論文(学術雑誌) 公開
Kawata S, Pu YJ, Saito A, Kurashige Y, Beppu T, Katagiri H, Hada M, Kido J Kawata S, Pu YJ, Saito A, Kurashige Y, Beppu T, Katagiri H, Hada M, Kido J Kawata S, Pu YJ, Saito A, Kurashige Y, Beppu T, Katagiri H, Hada M, Kido J Singlet Fission of Non-polycyclic Aromatic Molecules in Organic Photovoltaics. Singlet Fission of Non-polycyclic Aromatic Molecules in Organic Photovoltaics. Singlet Fission of Non-polycyclic Aromatic Molecules in Organic Photovoltaics. Advanced materials, 28, 8, 1585-1590 Advanced materials, 28, 8, 1585-1590 Advanced materials, 28, 8, 1585-1590 2016/02 研究論文(学術雑誌) 公開
Saitow M, Kurashige Y, Yanai T Saitow M, Kurashige Y, Yanai T Saitow M, Kurashige Y, Yanai T Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization. Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization. Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization. Journal of chemical theory and computation, 11, 11, 5120-5131 Journal of chemical theory and computation, 11, 11, 5120-5131 Journal of chemical theory and computation, 11, 11, 5120-5131 2015/11 研究論文(学術雑誌) 公開
Terao J, Ohsawa M, Masai H, Kurashige Y, Fujihara T, Tsuji Y Terao J, Ohsawa M, Masai H, Kurashige Y, Fujihara T, Tsuji Y Terao J, Ohsawa M, Masai H, Kurashige Y, Fujihara T, Tsuji Y Synthesis of Molecular Wires Strapped by π-Conjugated Side Chains: Integration of Dehydrobenzo[20]annulene Units. Synthesis of Molecular Wires Strapped by π-Conjugated Side Chains: Integration of Dehydrobenzo[20]annulene Units. Synthesis of Molecular Wires Strapped by π-Conjugated Side Chains: Integration of Dehydrobenzo[20]annulene Units. The Journal of organic chemistry, 80, 17, 8874-8880 The Journal of organic chemistry, 80, 17, 8874-8880 The Journal of organic chemistry, 80, 17, 8874-8880 2015/09 研究論文(学術雑誌) 公開
Duan P, Yanai N, Kurashige Y, Kimizuka N Duan P, Yanai N, Kurashige Y, Kimizuka N Duan P, Yanai N, Kurashige Y, Kimizuka N Aggregation-induced photon upconversion through control of the triplet energy landscapes of the solution and solid states. Aggregation-induced photon upconversion through control of the triplet energy landscapes of the solution and solid states. Aggregation-induced photon upconversion through control of the triplet energy landscapes of the solution and solid states. Angewandte Chemie (International ed. in English), 54, 26, 7544-7549 Angewandte Chemie (International ed. in English), 54, 26, 7544-7549 Angewandte Chemie (International ed. in English), 54, 26, 7544-7549 2015/06 研究論文(学術雑誌) 公開
Pandit P, Yamamoto K, Nakamura T, Nishimura K, Kurashige Y, Yanai T, Nakamura G, Masaoka S, Furukawa K, Yakiyama Y, Kawano M, Higashibayashi S Pandit P, Yamamoto K, Nakamura T, Nishimura K, Kurashige Y, Yanai T, Nakamura G, Masaoka S, Furukawa K, Yakiyama Y, Kawano M, Higashibayashi S Pandit P, Yamamoto K, Nakamura T, Nishimura K, Kurashige Y, Yanai T, Nakamura G, Masaoka S, Furukawa K, Yakiyama Y, Kawano M, Higashibayashi S Acid/Base-regulated reversible electron transfer disproportionation of N-N linked bicarbazole and biacridine derivatives Acid/Base-regulated reversible electron transfer disproportionation of N-N linked bicarbazole and biacridine derivatives Acid/Base-regulated reversible electron transfer disproportionation of N-N linked bicarbazole and biacridine derivatives Chemical science, 6, 4160-4173 Chemical science, 6, 4160-4173 Chemical science, 6, 4160-4173 2015/06 研究論文(学術雑誌) 公開
Horiuchi S, Tachibana Y, Yamashita M, Yamamoto K, Masai K, Takase K, Matsutani T, Kawamata S, Kurashige Y, Yanai T, Murahashi T Horiuchi S, Tachibana Y, Yamashita M, Yamamoto K, Masai K, Takase K, Matsutani T, Kawamata S, Kurashige Y, Yanai T, Murahashi T Horiuchi S, Tachibana Y, Yamashita M, Yamamoto K, Masai K, Takase K, Matsutani T, Kawamata S, Kurashige Y, Yanai T, Murahashi T Multinuclear metal-binding ability of a carotene. Multinuclear metal-binding ability of a carotene. Multinuclear metal-binding ability of a carotene. Nature communications, 6, 6742 Nature communications, 6, 6742 Nature communications, 6, 6742 2015/04 研究論文(学術雑誌) 公開
Ishikawa Y, Kimura S, Takase K, Yamamoto K, Kurashige Y, Yanai T, Murahashi T Ishikawa Y, Kimura S, Takase K, Yamamoto K, Kurashige Y, Yanai T, Murahashi T Ishikawa Y, Kimura S, Takase K, Yamamoto K, Kurashige Y, Yanai T, Murahashi T Modulation of benzene or naphthalene binding to palladium cluster sites by the backside-ligand effect. Modulation of benzene or naphthalene binding to palladium cluster sites by the backside-ligand effect. Modulation of benzene or naphthalene binding to palladium cluster sites by the backside-ligand effect. Angewandte Chemie (International ed. in English), 54, 8, 2482-2486 Angewandte Chemie (International ed. in English), 54, 8, 2482-2486 Angewandte Chemie (International ed. in English), 54, 8, 2482-2486 2015/02 研究論文(学術雑誌) 公開
Nguyen Lan T, Kurashige Y, Yanai T Nguyen Lan T, Kurashige Y, Yanai T Nguyen Lan T, Kurashige Y, Yanai T 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 on 4d transition metals. 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 on 4d transition metals. 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 on 4d transition metals. Journal of chemical theory and computation, 11, 1, 73-81 Journal of chemical theory and computation, 11, 1, 73-81 Journal of chemical theory and computation, 11, 1, 73-81 2015/01 研究論文(学術雑誌) 公開
Kurashige Y, Chalupsky J, Lan TN, Yanai T Kurashige Y, Chalupsky J, Lan TN, Yanai T Kurashige Y, Chalupsky J, Lan TN, Yanai T Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group. Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group. Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group. The Journal of chemical physics, 141, 17, 174111 The Journal of chemical physics, 141, 17, 174111 The Journal of chemical physics, 141, 17, 174111 2014/11 研究論文(学術雑誌) 公開
Chalupsky J, Rokob TA, Kurashige Y, Yanai T, Solomon EI, Rulisek L, Srnec M Chalupsky J, Rokob TA, Kurashige Y, Yanai T, Solomon EI, Rulisek L, Srnec M Chalupsky J, Rokob TA, Kurashige Y, Yanai T, Solomon EI, Rulisek L, Srnec M Reactivity of the binuclear non-heme iron active site of Δ9 desaturase studied by large-scale multireference ab initio calculations. Reactivity of the binuclear non-heme iron active site of Δ9 desaturase studied by large-scale multireference ab initio calculations. Reactivity of the binuclear non-heme iron active site of Δ9 desaturase studied by large-scale multireference ab initio calculations. Journal of the American Chemical Society, 136, 45, 15977-15991 Journal of the American Chemical Society, 136, 45, 15977-15991 Journal of the American Chemical Society, 136, 45, 15977-15991 2014/11 研究論文(学術雑誌) 公開
Yanai T, Kurashige Y, Mizukami W, Chalpsk_ J, Lan TN, Saitow M Yanai T, Kurashige Y, Mizukami W, Chalpsk_ J, Lan TN, Saitow M Yanai T, Kurashige Y, Mizukami W, Chalpsk_ J, Lan TN, Saitow M Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications International Journal of Quantum Chemistry, 115, 238-299 International Journal of Quantum Chemistry, 115, 238-299 International Journal of Quantum Chemistry, 115, 238-299 2014/10 研究論文(学術雑誌) 公開
Kurashige Y, Yanai T Kurashige Y, Yanai T Kurashige Y, Yanai T Theoretical study of the π→π excited states of oligoacenes: a full π-valance DMRG-CASPT2 study Theoretical study of the π→π excited states of oligoacenes: a full π-valance DMRG-CASPT2 study Theoretical study of the π→π excited states of oligoacenes: a full π-valance DMRG-CASPT2 study Bulletin of the chemical society of japan, 87, 1071-1073 Bulletin of the chemical society of japan, 87, 1071-1073 Bulletin of the chemical society of japan, 87, 1071-1073 2014/06 研究論文(学術雑誌) 公開
Kurashige Y, Saitow M, Chalupsky J, Yanai T Kurashige Y, Saitow M, Chalupsky J, Yanai T Kurashige Y, Saitow M, Chalupsky J, Yanai T Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory. Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory. Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory. Physical chemistry chemical physics : PCCP, 16, 24, 11988-11999 Physical chemistry chemical physics : PCCP, 16, 24, 11988-11999 Physical chemistry chemical physics : PCCP, 16, 24, 11988-11999 2014/06 研究論文(学術雑誌) 公開
Lan TN, Kurashige Y, Yanai T Lan TN, Kurashige Y, Yanai T Lan TN, Kurashige Y, Yanai T Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic (2)Σ and Vinyl Radicals as Test Cases. Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic (2)Σ and Vinyl Radicals as Test Cases. Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic (2)Σ and Vinyl Radicals as Test Cases. Journal of chemical theory and computation, 10, 5, 1953-1967 Journal of chemical theory and computation, 10, 5, 1953-1967 Journal of chemical theory and computation, 10, 5, 1953-1967 2014/05 研究論文(学術雑誌) 公開
Harris TV, Kurashige Y, Yanai T, Morokuma K Harris TV, Kurashige Y, Yanai T, Morokuma K Harris TV, Kurashige Y, Yanai T, Morokuma K Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes. Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes. Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes. The Journal of chemical physics, 140, 5, 54303 The Journal of chemical physics, 140, 5, 54303 The Journal of chemical physics, 140, 5, 54303 2014/02 研究論文(学術雑誌) 公開
Liu F, Kurashige Y, Yanai T, Morokuma K Liu F, Kurashige Y, Yanai T, Morokuma K Liu F, Kurashige Y, Yanai T, Morokuma K Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran. Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran. Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran. Journal of chemical theory and computation, 9, 10, 4462-4469 Journal of chemical theory and computation, 9, 10, 4462-4469 Journal of chemical theory and computation, 9, 10, 4462-4469 2013/10 研究論文(学術雑誌) 公開
Kurashige Y Kurashige Y Kurashige Y Multireference electron correlation methods with density-matrix renormalization group reference functions Multireference electron correlation methods with density-matrix renormalization group reference functions Multireference electron correlation methods with density-matrix renormalization group reference functions Molecular physics, 112, 1485-1494 Molecular physics, 112, 1485-1494 Molecular physics, 112, 1485-1494 2013/09 研究論文(学術雑誌) 公開
Kurashige Y, Chan GK, Yanai T Kurashige Y, Chan GK, Yanai T Kurashige Y, Chan GK, Yanai T Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II. Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II. Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II. Nature chemistry, 5, 8, 660-666 Nature chemistry, 5, 8, 660-666 Nature chemistry, 5, 8, 660-666 2013/08 研究論文(学術雑誌) 公開
Saitow M, Kurashige Y, Yanai T Saitow M, Kurashige Y, Yanai T Saitow M, Kurashige Y, Yanai T Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function. Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function. Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function. The Journal of chemical physics, 139, 4, 44118 The Journal of chemical physics, 139, 4, 44118 The Journal of chemical physics, 139, 4, 44118 2013/07 研究論文(学術雑誌) 公開
Mizukami W, Kurashige Y, Yanai T Mizukami W, Kurashige Y, Yanai T Mizukami W, Kurashige Y, Yanai T More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory. More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory. More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory. Journal of chemical theory and computation, 9, 1, 401-407 Journal of chemical theory and computation, 9, 1, 401-407 Journal of chemical theory and computation, 9, 1, 401-407 2013/01 研究論文(学術雑誌) 公開
Yanai T, Kurashige Y, Neuscamman E, Chan GK Yanai T, Kurashige Y, Neuscamman E, Chan GK Yanai T, Kurashige Y, Neuscamman E, Chan GK Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition. Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition. Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition. Physical chemistry chemical physics : PCCP, 14, 21, 7809-7820 Physical chemistry chemical physics : PCCP, 14, 21, 7809-7820 Physical chemistry chemical physics : PCCP, 14, 21, 7809-7820 2012/06 研究論文(学術雑誌) 公開
Kurashige Y, Yang J, Chan GK, Manby FR Kurashige Y, Yang J, Chan GK, Manby FR Kurashige Y, Yang J, Chan GK, Manby FR Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory. Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory. Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory. The Journal of chemical physics, 136, 12, 124106 The Journal of chemical physics, 136, 12, 124106 The Journal of chemical physics, 136, 12, 124106 2012/03 研究論文(学術雑誌) 公開
Kurashige Y, Yanai T Kurashige Y, Yanai T Kurashige Y, Yanai T Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer. Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer. Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer. The Journal of chemical physics, 135, 9, 94104 The Journal of chemical physics, 135, 9, 94104 The Journal of chemical physics, 135, 9, 94104 2011/09 研究論文(学術雑誌) 公開
Yang J, Kurashige Y, Manby FR, Chan GK Yang J, Kurashige Y, Manby FR, Chan GK Yang J, Kurashige Y, Manby FR, Chan GK Tensor factorizations of local second-order Møller-Plesset theory. Tensor factorizations of local second-order Møller-Plesset theory. Tensor factorizations of local second-order Møller-Plesset theory. The Journal of chemical physics, 134, 4, 44123 The Journal of chemical physics, 134, 4, 44123 The Journal of chemical physics, 134, 4, 44123 2011/01 研究論文(学術雑誌) 公開
Mizukami W, Kurashige Y, Yanai T Mizukami W, Kurashige Y, Yanai T Mizukami W, Kurashige Y, Yanai T Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations. Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations. Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations. The Journal of chemical physics, 133, 9, 91101 The Journal of chemical physics, 133, 9, 91101 The Journal of chemical physics, 133, 9, 91101 2010/09 研究論文(学術雑誌) 公開
Kurashige Y, Nakajima T, Sato T, Hirao K Kurashige Y, Nakajima T, Sato T, Hirao K Kurashige Y, Nakajima T, Sato T, Hirao K Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method. Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method. Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method. The Journal of chemical physics, 132, 24, 244107 The Journal of chemical physics, 132, 24, 244107 The Journal of chemical physics, 132, 24, 244107 2010/06 研究論文(学術雑誌) 公開
Yanai T, Kurashige Y, Neuscamman E, Chan GK Yanai T, Kurashige Y, Neuscamman E, Chan GK Yanai T, Kurashige Y, Neuscamman E, Chan GK Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory. Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory. Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory. The Journal of chemical physics, 132, 2, 24105 The Journal of chemical physics, 132, 2, 24105 The Journal of chemical physics, 132, 2, 24105 2010/01 研究論文(学術雑誌) 公開
Mizukami W, Kurashige Y, Ehara M, Yanai T, Itoh T Mizukami W, Kurashige Y, Ehara M, Yanai T, Itoh T Mizukami W, Kurashige Y, Ehara M, Yanai T, Itoh T 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 approximation. 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 approximation. 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 approximation. The Journal of chemical physics, 131, 17, 174313 The Journal of chemical physics, 131, 17, 174313 The Journal of chemical physics, 131, 17, 174313 2009/11 研究論文(学術雑誌) 公開
Yanai T, Kurashige Y, Ghosh D, Chan GKL Yanai T, Kurashige Y, Ghosh D, Chan GKL Yanai T, Kurashige Y, Ghosh D, Chan GKL Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations International Journal of Quantum Chemistry, 109, 2178-2190 International Journal of Quantum Chemistry, 109, 2178-2190 International Journal of Quantum Chemistry, 109, 2178-2190 2009/07/09 研究論文(学術雑誌) 公開
Kurashige Y, Yanai T Kurashige Y, Yanai T Kurashige Y, Yanai T High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds. High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds. High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds. The Journal of chemical physics, 130, 23, 234114 The Journal of chemical physics, 130, 23, 234114 The Journal of chemical physics, 130, 23, 234114 2009/06 研究論文(学術雑誌) 公開
Watson MA, Kurashige Y, Nakajima T, Hirao K Watson MA, Kurashige Y, Nakajima T, Hirao K Watson MA, Kurashige Y, Nakajima T, Hirao K Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method. Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method. Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method. The Journal of chemical physics, 128, 5, 54105 The Journal of chemical physics, 128, 5, 54105 The Journal of chemical physics, 128, 5, 54105 2008/02 研究論文(学術雑誌) 公開
Kurashige Y, Nakajima T, Kurashige S, Hirao K, Nishikitani Y Kurashige Y, Nakajima T, Kurashige S, Hirao K, Nishikitani Y Kurashige Y, Nakajima T, Kurashige S, Hirao K, Nishikitani Y Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells. Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells. Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells. The journal of physical chemistry. A, 111, 25, 5544-5548 The journal of physical chemistry. A, 111, 25, 5544-5548 The journal of physical chemistry. A, 111, 25, 5544-5548 2007/06 研究論文(学術雑誌) 公開
Kurashige Y, Nakajima T, Hirao K Kurashige Y, Nakajima T, Hirao K Kurashige Y, Nakajima T, Hirao K Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals. Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals. Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals. The Journal of chemical physics, 126, 14, 144106 The Journal of chemical physics, 126, 14, 144106 The Journal of chemical physics, 126, 14, 144106 2007/04 研究論文(学術雑誌) 公開
Kurashige Y, Nakajima T, Hirao K Kurashige Y, Nakajima T, Hirao K Kurashige Y, Nakajima T, Hirao K Adaptive density partitioning technique in the auxiliary plane wave method Adaptive density partitioning technique in the auxiliary plane wave method Adaptive density partitioning technique in the auxiliary plane wave method Chemical physics letters, 417, 241-245 Chemical physics letters, 417, 241-245 Chemical physics letters, 417, 241-245 2006/01/09 研究論文(学術雑誌) 公開
Kurashige Y, Nakano H, Nakao Y, Hirao K Kurashige Y, Nakano H, Nakao Y, Hirao K Kurashige Y, Nakano H, Nakao Y, Hirao K The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method Chemical physics letters, 400, 425-429 Chemical physics letters, 400, 425-429 Chemical physics letters, 400, 425-429 2004/12/21 研究論文(学術雑誌) 公開
Kurashige Y, Nakano H, Hirao K Kurashige Y, Nakano H, Hirao K Kurashige Y, Nakano H, Hirao K The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions Journal of physical chemistry A, 108, 3064-3067 Journal of physical chemistry A, 108, 3064-3067 Journal of physical chemistry A, 108, 3064-3067 2004/04/15 研究論文(学術雑誌) 公開

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タイトル言語:
外部資金:競争的資金・科学研究費補助金
種別 代表/分担 テーマ(日本語) テーマ(英語) 期間
新学術領域研究(研究領域提案型) 代表 遷移金属錯体の複雑失活過程とスピン対称性変化の理論解析 (平成29年度分) 2017/04/01〜2018/03/31
担当科目
講義名(日本語) 講義名(英語) 開講期 学部/研究科 年度
化学数学 Chemical Mathematics 前期 理学部 2017/04〜2018/03
化学課題研究4 Special study course II (Chemistry) 4 通年 理学部 2017/04〜2018/03
理論化学ゼミナールIIA Seminar on Theoretical Chemistry IIA 前期 理学研究科 2017/04〜2018/03
理論化学ゼミナールIIB Seminar on Theoretical Chemistry IIB 後期 理学研究科 2017/04〜2018/03
理論化学ゼミナールIIC Seminar on Theoretical Chemistry IIC 前期 理学研究科 2017/04〜2018/03
理論化学ゼミナールIID Seminar on Theoretical Chemistry IID 後期 理学研究科 2017/04〜2018/03
理論化学演習IIA Advanced Theoretical Chemistry IIA 前期 理学研究科 2017/04〜2018/03
理論化学演習IIB Advanced Theoretical Chemistry IIB 後期 理学研究科 2017/04〜2018/03
理論化学演習IIC Advanced Theoretical Chemistry IIC 前期 理学研究科 2017/04〜2018/03
理論化学演習IID Advanced Theoretical Chemistry IID 後期 理学研究科 2017/04〜2018/03
量子化学I Quantum Chemistry I 後期 理学部 2017/04〜2018/03
化学数学 Chemical Mathematics 前期 理学部 2018/04〜2019/03
化学課題研究4 Special study course II (Chemistry) 4 通年 理学部 2018/04〜2019/03
基礎化学実験 Fundamental Chemical Experiments 後期 全学共通科目 2018/04〜2019/03
理論化学ゼミナールIIA Seminar on Theoretical Chemistry IIA 前期 理学研究科 2018/04〜2019/03
理論化学ゼミナールIIB Seminar on Theoretical Chemistry IIB 後期 理学研究科 2018/04〜2019/03
理論化学ゼミナールIIC Seminar on Theoretical Chemistry IIC 前期 理学研究科 2018/04〜2019/03
理論化学ゼミナールIID Seminar on Theoretical Chemistry IID 後期 理学研究科 2018/04〜2019/03
理論化学演習IIA Advanced Theoretical Chemistry IIA 前期 理学研究科 2018/04〜2019/03
理論化学演習IIB Advanced Theoretical Chemistry IIB 後期 理学研究科 2018/04〜2019/03
理論化学演習IIC Advanced Theoretical Chemistry IIC 前期 理学研究科 2018/04〜2019/03
理論化学演習IID Advanced Theoretical Chemistry IID 後期 理学研究科 2018/04〜2019/03
量子化学I Quantum Chemistry I 後期 理学部 2018/04〜2019/03

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