Papers - YASUDA, Koji
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Learning organo-transition metal catalyzed reactions by graph neural networks
Sakai, M; Kaneshige, M; Yasuda, K
JOURNAL OF COMPUTATIONAL CHEMISTRY Vol. 45 ( 6 ) page: 341 - 351 2024.3
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Molecules with a TEMPO-based head group as high-performance organic friction modifiers
Hou Jinchi, Tsukamoto Masaki, Hor Seanghai, Chen Xingyu, Yang Juntao, Zhang Hedong, Koga Nobuaki, Yasuda Koji, Fukuzawa Kenji, Itoh Shintaro, Azuma Naoki
FRICTION Vol. 11 ( 2 ) page: 316 - 332 2023.2
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Adsorption Behavior of TEMPO-Based Organic Friction Modifiers during Sliding between Iron Oxide Surfaces: A Molecular Dynamics Study
Chen Xingyu, Yang Juntao, Yasuda Koji, Koga Nobuaki, Zhang Hedong
LANGMUIR Vol. 38 ( 10 ) page: 3170 - 3179 2022.3
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グラフニューラルネットワークによる有機遷移金属反応の学習 Invited Reviewed
酒井基至, 金重光典, 安田耕二
Journal of Computer Chemistry, Japan Vol. 21 ( 4 ) page: 126 - 128 2022
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特徴ベクトルから分子構造を生成するアルゴリズム Invited Reviewed
陸明浩, 安田耕二
Vol. 17 ( 5 ) page: 228-231 2019.3
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Resonance State Method for Electron Injection in Dye Sensitized Solar Cells
Sulzer David, Yasuda Koji
JOURNAL OF CHEMICAL THEORY AND COMPUTATION Vol. 14 ( 10 ) page: 5090-5104 2018.10
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A New Method To Evaluate Excited States Lifetimes Based on Green's Function: Application to Dye-Sensitized Solar Cells Reviewed
David Sulzer, Satoru Iuchi, Koji Yasuda
J. Chem. Theory Comput. Vol. 12 page: 3074−3086 2016
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1. Improving DIIS convergence for metallic systems using Gaussian basis set Reviewed
David Sulzer, Satoru Iuchi, Koji Yasuda
Chemical Physics Letters Vol. 635 ( 16 ) page: 201-204 2015
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Efficient calculation of two-electron integrals for high angular basis functions Reviewed
Koji Yasuda, Hironori Maruoka
International Journal of Quantum Chemistry 2013.12
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Acceleration of computatuonal quantum chemistry by Heterogeneous computer architectures Reviewed
Y. Furukawa, R. Koga, K. Yasuda
Proceeding of International Conference on Modeling and Simulation Technology page: 1 2011.10
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*グラフィックボードで計算物理を Invited Reviewed
安田 耕二
日本物理学会誌 Vol. 64 ( 8 ) page: 637-639 2009
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*Size extensivity of the variational reduced-density-matrix method Reviewed
Maho Nakata, Koji Yasuda
Physical Review A Vol. 80 ( 4 ) page: 042109 2009
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Comment on "Family of modified contracted Schroedinger equations" Reviewed
Koji Yasuda
Physical Review A Vol. 79 ( 1 ) page: 016101 2009
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Two-Electron Integral Evaluation on the Graphics Processor Unit Reviewed
Koji Yasuda
Journal of Computational Chemistry Vol. 29 ( 3 ) page: 334-342 2008.2
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*Accelerating Density Functional Calculations with Graphics Processing Unit Reviewed
Koji Yasuda
Journal of Chemical Theory and Computation Vol. 4 ( 8 ) page: 1230-1236 2008
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*The extension of the fragment molecular orbital method with the many-particle Green's function Reviewed
Koji Yasuda, Daisuke Yamaki
The Journal of Chemical Physics Vol. 125 page: 154101 2006.10
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Determination of the Hubbard model parameters by using the unrestricted Hartree-Fock solutions, and improvement of their energies Reviewed
Daisuke Yamaki, Koji Yasuda, Kizashi Yamaguchi
International Journal of Quantum Chemistry Vol. 103 ( 1 ) page: 73-81 2005
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Simple minimum principle to derive a quantum-mechanical/ molecular-mechanical method Reviewed
Koji Yasuda, Daisuke Yamaki
Journal of Chemical Physics Vol. 121 page: 3964 2004
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Uniqueness of the solution of the contracted Schrödinger equation. Reviewed
Koji Yasuda
Physical Review A Vol. 65 page: 052121 2002
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*Local approximation of the correlation energy functional in the density matrix functional theory Reviewed
Koji Yasuda
Physical Review Letters Vol. 88 ( 5 ) page: 053001 2002