業績一覧
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics
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All-Electron Relativistic Spin-Orbit Multireference Computation to Elucidate the Ground State of CeH
, Y. Goto, M. Kobayashi, T. Akama, T. Noro, T. Taketsugu, Phys. Chem. Chem. Phys., 2020, 22, 27157-27162
DOI: 10.1039/d0cp05070a
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A Quantum Chemical Study of Substituent Effects on CN Bonds in Aryl Isocyanide Molecules Adsorbed on the Pt Surface
, M. Gao, K. Uosaki, T. Taketsugu, Phys. Chem. Chem. Phys., 2020, 22, 12200-12208
DOI: 10.1039/d0cp00760a
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AFIR Explorations of Transition States of Extended Unsaturated Systems: Automatic Location of Ambimodal Transition States
, Y. Harabuchi, S. Maeda, Phys. Chem. Chem. Phys., 2020, 22, 13942-13950
DOI: 10.1039/d0cp02379e
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The Direct Observation of the Doorway 1nπ* State of Methylcinnamate and Hydrogen-Bonding Effects on the Photochemistry of Cinnamate-Based Sunscreens
, Y. Inokuchi, Y. Onitsuka, H. Kohguchi, N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, T. Ebata, Phys. Chem. Chem. Phys., 2019, 21, 19755-19763
DOI: 10.1039/c9cp02914a
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Understanding CO Oxidation on the Pt(111) Surface Based on a Reaction Route Network
, Y. Sumiya, M. Takagi, K. Saita, S. Maeda, Phys. Chem. Chem. Phys., 2019, 21, 14366-14375
DOI: 10.1039/c8cp06856a