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The Journal of Chemical Physics|September 26, 2024
Optical force and torque in near-field excitation of C3H6: A first-principles study using RT-TDDFTRisa Amano, Daisuke Nishizawa, Tetsuya Taketsugu, et al.Physical Chemistry Chemical Physics : PCCP|May 20, 2024
Advanced theoretical design of light-driven molecular rotary motors: enhancing thermal helix inversion and visible-light activationWeiliang Shi, Jianzheng Ma, Chenwei Jiang, et al.Journal of Computational Chemistry|April 3, 2020
Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropoloneYusuke Ootani, Aya Satoh, Yu Harabuchi, et al.Journal of Chemical Theory and Computation|November 19, 2015
Application of Automated Reaction Path Search Methods to a Systematic Search of Single-Bond Activation Pathways Catalyzed by Small Metal Clusters: A Case Study on H-H Activation by GoldMin Gao, Andrey Lyalin, Satoshi Maeda, et al.Journal of Computational Chemistry|October 25, 2025
Divide-And-Conquer Extended Tight-Binding Molecular Dynamics: A General-Purpose, Very Large-Scale Quantum Molecular Dynamics MethodMasatsugu Nishida, Kotaro Fujiwara, Tetsuya Taketsugu, et al.Physical Chemistry Chemical Physics : PCCP|August 5, 2025
Tracking electron motion driving the Suzuki-Miyaura cross-coupling reactionNoriyuki Takai, Takuro Tsutsumi, Tetsuya Taketsugu, et al.Physical Chemistry Chemical Physics : PCCP|June 20, 2013
Photophysics of cytosine tautomers: new insights into the nonradiative decay mechanisms from MS-CASPT2 potential energy calculations and excited-state molecular dynamics simulationsAkira Nakayama, Yu Harabuchi, Shohei Yamazaki, et al.The Journal of Physical Chemistry. A|December 31, 2013
Vibrational shifts of HXeCl in matrix environmentsKeisuke Niimi, Akira Nakayama, Yuriko Ono, et al.The Journal of Chemical Physics|July 23, 2004
The effect of spin-orbit coupling on fast neutral chemical reaction O(3P)+CH3-->CH3OKiyoshi Yagi, Toshiyuki Takayanagi, Tetsuya Taketsugu, et al.The Journal of Chemical Physics|July 10, 2015
Analyses of bifurcation of reaction pathways on a global reaction route map: a case study of gold cluster Au5Yu Harabuchi, Yuriko Ono, Satoshi Maeda, et al.Pageof 20