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Showing results 21 to 40 of 46
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TypeAuthor(s)TitleOther TitlesCitationCitation(alt)Issue Date
article (author version)Elumalai, Ganesan; Noguchi, Hidenori; Lyalin, Andrey; Taketsugu, Tetsuya; Uosaki, KoheiGold nanoparticle decoration of insulating boron nitride nanosheet on inert gold electrode toward an efficient electrocatalyst for the reduction of oxygen to water-Electrochemistry Communications-May-2016
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)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
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
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
articleLiu, Hongmei; Ni, Wenbin; Zhao, Jianwei; Wang, Nan; Guo, Yan; Taketsugu, Tetsuya; Kiguchi, Manabu; Murakoshi, KeiNonequilibrium Green's function study on the electronic structure and transportation behavior of the conjugated molecular junction : Terminal connections and intramolecular connections-Journal of Chemical Physics-28-Jun-2009
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)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)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)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)Tsuneda, Takao; Iwasa, Takeshi; Taketsugu, TetsuyaRoles of silver nanoclusters in surface-enhanced Raman spectroscopy-Journal of chemical physics-7-Sep-2019
article (author version)Yanagisawa, Kei; Nakanishi, Takayuki; Kitagawa, Yuichi; Seki, Tomohiro; Akama, Tomoko; Kobayashi, Masato; Taketsugu, Tetsuya; Ito, Hajime; Fushimi, Koji; Hasegawa, YasuchikaSeven-Coordinate Luminophores: Brilliant Luminescence of Lanthanide Complexes with C-3v Geometrical Structures-European journal of inorganic chemistry-Oct-2015
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)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
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; 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
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
articleIikubo, Ryo; Sekikawa, Taro; Harabuchi, Yu; Taketsugu, TetsuyaStructural dynamics of photochemical reactions probed by time-resolved photoelectron spectroscopy using high harmonic pulses-Faraday discussions-31-May-2016
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-1-Jul-2020
article (author version)Tsuneda, Takao; Taketsugu, TetsuyaTheoretical investigations on hydrogen peroxide decomposition in aquo-Physical chemistry chemical physics-14-Oct-2018
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