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TypeAuthor(s)TitleOther TitlesCitationCitation(alt)Issue Date
articleNiimi, Keisuke; Taketsugu, Tetsuya; Nakayama, AkiraMatrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation-Physical chemistry chemical physics-17-Feb-2015
articleZhu, Cheng; Niimi, Keisuke; Taketsugu, Tetsuya; Tsuge, Masashi; Nakayama, Akira; Khriachtchev, LeonidHXeI 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, TetsuyaAdsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN-Topics in catalysis-1-Jun-2014
articleNakayama, Akira; Arai, Gaku; Yamazaki, Shohei; Taketsugu, TetsuyaSolvent 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, TetsuyaPhotophysics 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, TetsuyaTheoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction-Physical Chemistry Chemical Physics-28-Feb-2013
articleHarabuchi, Yu; Ishii, Moe; Nakayama, Akira; Noro, Takeshi; Taketsugu, TetsuyaA 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
articleGao, Min; Lyalin, Andrey; Taketsugu, TetsuyaCO oxidation on h-BN supported Au atom-Journal of Chemical Physics-21-Jan-2013
articleYu, Derrick Ethelbhert; Kikuchi, Akira; Taketsugu, Tetsuya; Inabe, TamotsuCrystal 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, TetsuyaTrifurcation of the reaction pathway-Computational and Theoretical Chemistry-15-Nov-2012
articleGao, Min; Lyalin, Andrey; Taketsugu, TetsuyaCatalytic 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, TetsuyaPhotoreaction 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, TetsuyaA 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, TetsuyaA computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface-Faraday Discussions-2011
articleKiguchi, Manabu; Hashimoto, Kunio; Ono, Yuriko; Taketsugu, Tetsuya; Murakoshi, KeiFormation of a Pd atomic chain in a hydrogen atmosphere-Physical Review B-15-May-2010
articleSheng, Li; Ono, Yuriko; Taketsugu, TetsuyaAb Initio Study of Xe Adsorption on Graphene-Journal of Physical Chemistry C-4-Mar-2010
articleLyalin, Andrey; Taketsugu, TetsuyaAdsorption 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, TetsuyaTheoretical study of Ar-MCO (M = Pd, Pt)-Chemical Physics Letters-7-Jan-2010
articleOotani, Yusuke; Satoh, Kiminori; Nakayama, Akira; Noro, Takeshi; Taketsugu, TetsuyaAb 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, MotoyukiSpeed-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
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