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TypeAuthor(s)TitleOther TitlesCitationCitation(alt)Issue Date
article (author version)Ebisawa, Shuichi; Tsutsumi, Takuro; Taketsugu, TetsuyaGeometric analysis of anharmonic downward distortion following paths-Journal of computational chemistry-5-Jan-2021
article (author version)Nitta, Yuki; Schalk, Oliver; Igarashi, Hironori; Wada, Satoi; Tsutsumi, Takuro; Saita, Kenichiro; Taketsugu, Tetsuya; Sekikawa, TaroReal-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme Ultraviolet Pulses: Nitrous Acid Release from o-Nitrophenol-Journal of physical chemistry letters-4-Jan-2021
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
article (author version)Tsutsumi, Takuro; Ono, Yuriko; Arai, Zin; Taketsugu, TetsuyaVisualization of the Dynamics Effect : Projection of on-the-Fly Trajectories to the Subspace Spanned by the Static Reaction Path Network-Journal of chemical theory and computation-14-Jul-2020
article (author version)Wang, Ben; Gao, Min; Uosaki, Kohei; Taketsugu, TetsuyaA quantum chemical study of substituent effects on CN bonds in aryl isocyanide molecules adsorbed on the Pt surface-Physical chemistry chemical physics-7-Jun-2020
articleKobayashi, Masato; Harada, Mei; Takakura, Hideo; Ando, Kanta; Goto, Yuto; Tsuneda, Takao; Ogawa, Mikako; Taketsugu, TetsuyaTheoretical and Experimental Studies on the Near-Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye : Photoinduced Hydrolysis by Radical Anion Generation-ChemPlusChem-25-May-2020
article (author version)Tsuneda, Takao; Iwasa, Takeshi; Taketsugu, TetsuyaRoles of silver nanoclusters in surface-enhanced Raman spectroscopy-Journal of chemical physics-7-Sep-2019
article (author version)Tsutsumi, Takuro; Harabuchi, Yu; Yamamoto, Rina; Maeda, Satoshi; Taketsugu, TetsuyaOn-the-fly molecular dynamics study of the excited-state branching reaction of alpha-methyl-cis-stilbene-Chemical physics-14-Nov-2018
article (author version)Tsuneda, Takao; Taketsugu, TetsuyaTheoretical investigations on hydrogen peroxide decomposition in aquo-Physical chemistry chemical physics-14-Oct-2018
article (author version)Hasegawa, Yasuchika; Miura, Yui; Kitagawa, Yuichi; Wada, Satoshi; Nakanishi, Takayuki; Fushimi, Koji; Seki, Tomohiro; Ito, Hajime; Iwasa, Takeshi; Taketsugu, Tetsuya; Gon, Masayuki; Tanaka, Kazuo; Chujo, Yoshiki; Hattori, Shingo; Karasawa, Masanobu; Ishii, KazuyukiSpiral Eu(iii) coordination polymers with circularly polarized luminescence-Chemical communications-28-Sep-2018
article (author version)Singh, Raman K.; Iwasa, Takeshi; Taketsugu, TetsuyaInsights 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 (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)Kobayashi, Masato; Fujimori, Toshikazu; Taketsugu, TetsuyaAutomated error control in divide-and-conquer self-consistent field calculations-Journal of computational chemistry-5-Jun-2018
article (author version)Lyalin, Andrey; Uosaki, Kohei; Taketsugu, TetsuyaOxygen Reduction Reaction Catalyzed by Small Gold Cluster on h-BN/Au(111) Support-Electrocatalysis-Mar-2018
article (author version)Ono, Yuriko; Yagi, Kiyoshi; Takayanagi, Toshiyuki; Taketsugu, TetsuyaFundamental 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)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)Furuhama, Ayako; Imamura, Takashi; Maeda, Satoshi; Taketsugu, TetsuyaTheoretical study of initial reactions of amine (CH3)(n)NH(3-n) (n=1, 2, 3) with ozone-Chemical physics letters-16-Jan-2018
article (author version)Yu, Xue-fang; Yamazaki, Shohei; Taketsugu, TetsuyaSolvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer : a TDDFT study with the polarizable continuum model-Physical chemistry chemical physics-14-Sep-2017
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
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
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