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TypeAuthor(s)TitleOther TitlesCitationCitation(alt)Issue Date
articleSekikawa, Taro; Saito, Nariyuki; Kurimoto, Yutaro; Ishii, Nobuhisa; Mizuno, Tomoya; Kanai, Teruto; Itatani, Jiro; Saita, Kenichiro; Taketsugu, TetsuyaReal-time observation of the Woodward-Hoffmann rule for 1,3-cyclohexadiene by femtosecond soft X-ray transient absorption-Physical chemistry chemical physics-28-Mar-2023
articleTsuneda, Takao; Taketsugu, TetsuyaSinglet fission initiating triplet generations of BODIPY derivatives through π-stacking : a theoretical study-Scientific reports-16-Nov-2022
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
article (author version)Ebisawa, Shuichi; Hasebe, Masatoshi; Tsutsumi, Takuro; Tsuneda, Takao; Taketsugu, TetsuyaNatural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement-Physical chemistry chemical physics-14-Feb-2022
article (author version)Tsutsumi, Takuro; Ono, Yuriko; Taketsugu, TetsuyaVisualization of reaction route map and dynamical trajectory in reduced dimension-Chemical communications-18-Nov-2021
article (author version)Tentaku, Tateharu; Atobe, Ryunosuke; Tsutsumi, Takuro; Satoh, Sota; Harabuchi, Yu; Taketsugu, Tetsuya; Sekikawa, TaroSwitching the relaxation pathway by steric effects in conjugated dienes-Journal of Physics B : Atomic, Molecular and Optical Physics-6-Oct-2021
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
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
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