| Type | Author(s) | Title | Other Titles | Citation | Citation(alt) | Issue Date |
| 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 | 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) | 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 | Nakayama, Akira; Arai, Gaku; Yamazaki, Shohei; Taketsugu, Tetsuya | Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution : Excited-state QM/MM molecular dynamics simulations | - | Journal of chemical physics | - | 7-Dec-2013 |
| 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) | Lyalin, Andrey; Nakayama, Akira; Uosaki, Kohei; Taketsugu, Tetsuya | Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction | - | Physical Chemistry Chemical Physics | - | 28-Feb-2013 |
| 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 | Gao, Min; Lyalin, Andrey; Taketsugu, Tetsuya | CO oxidation on h-BN supported Au atom | - | Journal of Chemical Physics | - | 21-Jan-2013 |
| 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 (author version) | Harabuchi, Yu; Nakayama, Akira; Taketsugu, Tetsuya | Trifurcation of the reaction pathway | - | Computational and Theoretical Chemistry | - | 15-Nov-2012 |
| 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) | 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 |
| article (author version) | Harabuchi, Yu; Taketsugu, Tetsuya | A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway | - | Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) | - | Oct-2011 |
| 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 | 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 | Sheng, Li; Ono, Yuriko; Taketsugu, Tetsuya | Ab Initio Study of Xe Adsorption on Graphene | - | Journal of Physical Chemistry C | - | 4-Mar-2010 |
| 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) | Taketsugu, Yuriko; Noro, Takeshi; Taketsugu, Tetsuya | Theoretical study of Ar-MCO (M = Pd, Pt) | - | Chemical Physics Letters | - | 7-Jan-2010 |
| 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) | Nakayama, Akira; Taketsugu, Tetsuya; Shiga, Motoyuki | Speed-up of ab initio hybrid Monte Carlo and ab Initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface | - | Chemistry letters | - | 5-Oct-2009 |
