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TypeAuthor(s)TitleOther TitlesCitationCitation(alt)Issue Date
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)Kayanuma, Megumi; Taketsugu, Tetsuya; Ishii, KeisakuAn ab initio molecular dynamics study on the dissociative recombination reaction of HD2O+ + e−-Theoretical Chemistry Accounts-May-2008
articleSheng, Li; Ono, Yuriko; Taketsugu, TetsuyaAb Initio Study of Xe Adsorption on Graphene-Journal of Physical Chemistry C-4-Mar-2010
article (author version)Kayanumai, Megumi; Taketsugu, Tetsuya; Ishii, KeisakuAb initio surface hopping simulation on dissociative recombination of H3O+-Chemical Physics Letters-Feb-2006
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
articleLyalin, Andrey; Taketsugu, TetsuyaAdsorption 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, TetsuyaAll-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, TetsuyaAll-electron relativistic spin-orbit multireference computation to elucidate the ground state of CeH-Physical chemistry chemical physics-14-Dec-2020
articleHarabuchi, Yu; Ono, Yuriko; Maeda, Satoshi; Taketsugu, TetsuyaAnalyses 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, TetsuyaAnalyses 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, TetsuyaAutomated error control in divide-and-conquer self-consistent field calculations-Journal of computational chemistry-5-Jun-2018
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)Gao, Min; Wang, Ben; Tsuneda, Takao; Lyalin, Andrey; Taketsugu, TetsuyaCatalytic Functionalization of Hexagonal Boron Nitride for Oxidation and Epoxidation Reactions by Molecular Oxygen-Journal of physical chemistry c-9-Sep-2021
articleGao, Min; Lyalin, Andrey; Taketsugu, TetsuyaCO oxidation on h-BN supported Au atom-Journal of Chemical Physics-21-Jan-2013
article (author version)Harabuchi, Yu; Taketsugu, Tetsuya; Maeda, SatoshiCombined 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, TetsuyaA computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface-Faraday Discussions-2011
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
articleNakayama, Akira; Seki, Nanami; Taketsugu, TetsuyaEfficient 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, YasuchikaEnhanced Luminescence of Asymmetrical Seven-Coordinate Eu-III Complexes Including LMCT Perturbation-European journal of inorganic chemistry-1-Sep-2017
articleToda, Keijiro; Hirose, Yoshihiro; Kazuma, Emiko; Kim, Yousoo; Taketsugu, Tetsuya; Iwasa, TakeshiExcited States of Metal-Adsorbed Dimethyl Disulfide : A TDDFT Study with Cluster Model-Journal of physical chemistry A-7-Jul-2022
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