| Type | Author(s) | Title | Other Titles | Citation | Citation(alt) | Issue Date |
| article | Ootani, Yusuke; Satoh, Kiminori; Nakayama, Akira; Noro, Takeshi; Taketsugu, Tetsuya | Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state | - | Journal of Chemical Physics | - | 21-Nov-2009 |
| article (author version) | Kayanuma, Megumi; Taketsugu, Tetsuya; Ishii, Keisaku | An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O+ + e− | - | Theoretical Chemistry Accounts | - | May-2008 |
| article | Sheng, Li; Ono, Yuriko; Taketsugu, Tetsuya | Ab Initio Study of Xe Adsorption on Graphene | - | Journal of Physical Chemistry C | - | 4-Mar-2010 |
| article (author version) | Kayanumai, Megumi; Taketsugu, Tetsuya; Ishii, Keisaku | Ab initio surface hopping simulation on dissociative recombination of H3O+ | - | Chemical Physics Letters | - | Feb-2006 |
| article (author version) | Lyalin, Andrey; Nakayama, Akira; Uosaki, Kohei; Taketsugu, Tetsuya | Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN | - | Topics in catalysis | - | 1-Jun-2014 |
| article | Lyalin, Andrey; Taketsugu, Tetsuya | Adsorption of Ethylene on Neutral, Anionic, and Cationic Gold Clusters | - | Journal of Physical Chemistry C | - | 18-Feb-2010 |
| article (author version) | Kondo, Yusuke; Kobayashi, Masato; Akama, Tomoko; Noro, Takeshi; Taketsugu, Tetsuya | All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects | - | Journal of computational chemistry | - | 15-Jun-2018 |
| article (author version) | Kondo, Yusuke; Goto, Yuri; Kobayashi, Masato; Akama, Tomoko; Noro, Takeshi; Taketsugu, Tetsuya | All-electron relativistic spin-orbit multireference computation to elucidate the ground state of CeH | - | Physical chemistry chemical physics | - | 14-Dec-2020 |
| article | Harabuchi, Yu; Ono, Yuriko; Maeda, Satoshi; Taketsugu, Tetsuya | Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au-5 | - | Journal of chemical physics | - | 7-Jul-2015 |
| article (author version) | Tsutsumi, Takuro; Harabuchi, Yu; Ono, Yuriko; Maeda, Satoshi; Taketsugu, Tetsuya | Analyses of trajectory on-the-fly based on the global reaction route map | - | Physical chemistry chemical physics | - | 21-Jan-2018 |
| article (author version) | Kobayashi, Masato; Fujimori, Toshikazu; Taketsugu, Tetsuya | Automated error control in divide-and-conquer self-consistent field calculations | - | Journal of computational chemistry | - | 5-Jun-2018 |
| article | Gao, Min; Lyalin, Andrey; Taketsugu, Tetsuya | Catalytic Activity of Au and Au2 on the h-BN Surface: Adsorption and Activation of O2 | - | Journal of Physical Chemistry C | - | 26-Apr-2012 |
| article (author version) | Gao, Min; Wang, Ben; Tsuneda, Takao; Lyalin, Andrey; Taketsugu, Tetsuya | Catalytic Functionalization of Hexagonal Boron Nitride for Oxidation and Epoxidation Reactions by Molecular Oxygen | - | Journal of physical chemistry c | - | 9-Sep-2021 |
| article | Gao, Min; Lyalin, Andrey; Taketsugu, Tetsuya | CO oxidation on h-BN supported Au atom | - | Journal of Chemical Physics | - | 21-Jan-2013 |
| article (author version) | Harabuchi, Yu; Taketsugu, Tetsuya; Maeda, Satoshi | Combined gradient projection/single component artificial force induced reaction (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection (MECI) geometries | - | Chemical physics letters | - | 16-Apr-2017 |
| article (author version) | Lyalin, Andrey; Taketsugu, Tetsuya | A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface | - | Faraday Discussions | - | 2011 |
| article | Yu, Derrick Ethelbhert; Kikuchi, Akira; Taketsugu, Tetsuya; Inabe, Tamotsu | Crystal Structure of Ruthenium Phthalocyanine with Diaxial Monoatomic Ligand: Bis(Triphenylphosphine) Iminium Dichloro(Phthalocyaninato(2-)) Ruthenium(III) | - | Journal of Chemistry | - | 2013 |
| article | Nakayama, Akira; Seki, Nanami; Taketsugu, Tetsuya | Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface | - | Journal of chemical physics | - | 13-Jan-2009 |
| article (author version) | Yanagisawa, Kei; Kitagawa, Yuichi; Nakanishi, Takayuki; Akama, Tomoko; Kobayashi, Masato; Seki, Tomohiro; Fushimi, Koji; Ito, Hajime; Taketsugu, Tetsuya; Hasegawa, Yasuchika | Enhanced Luminescence of Asymmetrical Seven-Coordinate Eu-III Complexes Including LMCT Perturbation | - | European journal of inorganic chemistry | - | 1-Sep-2017 |
| 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 |
