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Showing results 1 to 14 of 14
TypeAuthor(s)TitleOther TitlesCitationCitation(alt)Issue Date
article (author version)Kitagawa, Y.; Chen, Y.; Nakatani, Naoki; Nakayama, Akira; Hasegawa, Jun-yaA DFT and multi-configurational perturbation theory study on O-2 binding to a model heme compound via the spin-change barrier-Physical chemistry chemical physics-21-Jul-2016
article (author version)Arulmozhiraja, Sundaram; Nakatani, Naoki; Nakayama, Akira; Hasegawa, Jun-yaEnergy dissipative photoprotective mechanism of carotenoid spheroidene from the photoreaction center of purple bacteria Rhodobacter sphaeroides-Physical chemistry chemical physics-4-Aug-2015
articleBuchner, Franziska; Nakayama, Akira; Yamazaki, Shohei; Ritze, Hans-Hermann; Luebcke, AndreaExcited-State Relaxation of Hydrated Thymine and Thymidine Measured by Liquid-Jet Photoelectron Spectroscopy: Experiment and Simulation-Journal of the American Chemical Society-5-Mar-2015
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
article (author version)Harabuchi, Yu; Nakayama, Akira; Taketsugu, TetsuyaTrifurcation of the reaction pathway-Computational and Theoretical Chemistry-15-Nov-2012
articleNakayama, Akira; Niimi, Keisuke; Ono, Yuriko; Taketsugu, TetsuyaCompeting effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices-Journal of Chemical Physics-7-Feb-2012
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
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
Showing results 1 to 14 of 14

 

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