| Type | Author(s) | Title | Other Titles | Citation | Citation(alt) | Issue Date |
| article | Toda, Keijiro; Hirose, Yoshihiro; Kazuma, Emiko; Kim, Yousoo; Taketsugu, Tetsuya; Iwasa, Takeshi | Excited States of Metal-Adsorbed Dimethyl Disulfide : A TDDFT Study with Cluster Model | - | Journal of physical chemistry A | - | 7-Jul-2022 |
| article | Ebisawa, Shuichi; Tsutsumi, Takuro; Taketsugu, Tetsuya | Extension of natural reaction orbital approach to multiconfigurational wavefunctions | - | Journal of chemical physics | - | 28-Aug-2022 |
| article | Kiguchi, Manabu; Hashimoto, Kunio; Ono, Yuriko; Taketsugu, Tetsuya; Murakoshi, Kei | Formation of a Pd atomic chain in a hydrogen atmosphere | - | Physical Review B | - | 15-May-2010 |
| article | Maeda, Satoshi; Taketsugu, Tetsuya; Ohno, Koichi; Morokuma, Keiji | From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry | - | Journal of the american chemical society | - | 23-Feb-2015 |
| article (author version) | Ono, Yuriko; Yagi, Kiyoshi; Takayanagi, Toshiyuki; Taketsugu, Tetsuya | Fundamental peak disappears upon binding of a noble gas : a case of the vibrational spectrum of PtCO in an argon matrix | - | Physical chemistry chemical physics | - | 7-Feb-2018 |
| article (author version) | Ebisawa, Shuichi; Tsutsumi, Takuro; Taketsugu, Tetsuya | Geometric analysis of anharmonic downward distortion following paths | - | Journal of computational chemistry | - | 5-Jan-2021 |
| article (author version) | Elumalai, Ganesan; Noguchi, Hidenori; Lyalin, Andrey; Taketsugu, Tetsuya; Uosaki, Kohei | Gold nanoparticle decoration of insulating boron nitride nanosheet on inert gold electrode toward an efficient electrocatalyst for the reduction of oxygen to water | - | Electrochemistry Communications | - | May-2016 |
| article | Zhu, Cheng; Niimi, Keisuke; Taketsugu, Tetsuya; Tsuge, Masashi; Nakayama, Akira; Khriachtchev, Leonid | HXeI and HXeH in Ar, Kr, and Xe matrices: Experiment and simulation | - | Journal Of Chemical Physics | - | 7-Feb-2015 |
| article (author version) | Wang, Ben; Ito, Mikio; Gao, Min; Noguchi, Hidenori; Uosaki, Kohei; Taketsugu, Tetsuya | Identifying Substrate-Dependent Chemical Bonding Nature at Molecule/Metal Interfaces Using Vibrational Sum Frequency Generation Spectroscopy and Theoretical Calculations | - | Journal of physical chemistry c | - | 14-Jul-2022 |
| article (author version) | Singh, Raman K.; Iwasa, Takeshi; Taketsugu, Tetsuya | Insights into Geometries, Stabilities, Electronic Structures, Reactivity Descriptors, and Magnetic Properties of Bimetallic NimCun-m (m=1, 2; n=3-13) Clusters: Comparison with Pure Copper Clusters | - | Journal of computational chemistry | - | 5-Sep-2018 |
| article | Miyajima, Sayuri; Hossain, Sakiat; Ikeda, Ayaka; Kosaka, Taiga; Kawawaki, Tokuhisa; Niihori, Yoshiki; Iwasa, Takeshi; Taketsugu, Tetsuya; Negishi, Yuichi | Key factors for connecting silver-based icosahedral superatoms by vertex sharing | - | Communications Chemistry | - | 2023 |
| article | Niimi, Keisuke; Taketsugu, Tetsuya; Nakayama, Akira | Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation | - | Physical chemistry chemical physics | - | 17-Feb-2015 |
| article (author version) | Tsutsumi, Takuro; Ono, Yuriko; Taketsugu, Tetsuya | Multi-state Energy Landscape for Photoreaction of Stilbene and Dimethyl-stilbene | - | Journal of chemical theory and computation | - | 13-Dec-2022 |
| article | Harabuchi, Yu; Ishii, Moe; Nakayama, Akira; Noro, Takeshi; Taketsugu, Tetsuya | A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism | - | Journal of Chemical Physics | - | 14-Feb-2013 |
| article (author version) | Ebisawa, Shuichi; Hasebe, Masatoshi; Tsutsumi, Takuro; Tsuneda, Takao; Taketsugu, Tetsuya | Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement | - | Physical chemistry chemical physics | - | 14-Feb-2022 |
| article | Liu, Hongmei; Ni, Wenbin; Zhao, Jianwei; Wang, Nan; Guo, Yan; Taketsugu, Tetsuya; Kiguchi, Manabu; Murakoshi, Kei | Nonequilibrium Green's function study on the electronic structure and transportation behavior of the conjugated molecular junction : Terminal connections and intramolecular connections | - | Journal of Chemical Physics | - | 28-Jun-2009 |
| article (author version) | Tsutsumi, Takuro; Harabuchi, Yu; Yamamoto, Rina; Maeda, Satoshi; Taketsugu, Tetsuya | On-the-fly molecular dynamics study of the excited-state branching reaction of alpha-methyl-cis-stilbene | - | Chemical physics | - | 14-Nov-2018 |
| article (author version) | Lyalin, Andrey; Uosaki, Kohei; Taketsugu, Tetsuya | Oxygen Reduction Reaction Catalyzed by Small Gold Cluster on h-BN/Au(111) Support | - | Electrocatalysis | - | Mar-2018 |
| article (author version) | Nakayama, Akira; Harabuchi, Yu; Yamazaki, Shohei; Taketsugu, Tetsuya | Photophysics of cytosine tautomers : new insights into the nonradiative decay mechanisms from MS-CASPT2 potential energy calculations and excited-state molecular dynamics simulations | - | Physical chemistry chemical physics | - | 7-Aug-2013 |
| article (author version) | Yamazaki, Shohei; Taketsugu, Tetsuya | Photoreaction channels of the guanine-cytosine base pair explored by long-range corrected TDDFT calculations | - | Physical Chemistry Chemical Physics | - | 17-Apr-2012 |
