| Type | Author(s) | Title | Other Titles | Citation | Citation(alt) | Issue Date |
| article (author version) | Lyalin, Andrey; Nakayama, Akira; Uosaki, Kohei; Taketsugu, Tetsuya | Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN | - | Topics in catalysis | - | 1-Jun-2014 |
| article | Nakayama, Akira; Niimi, Keisuke; Ono, Yuriko; Taketsugu, Tetsuya | Competing 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) | Kitagawa, Y.; Chen, Y.; Nakatani, Naoki; Nakayama, Akira; Hasegawa, Jun-ya | A 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 | Nakayama, Akira; Seki, Nanami; Taketsugu, Tetsuya | Efficient 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) | Arulmozhiraja, Sundaram; Nakatani, Naoki; Nakayama, Akira; Hasegawa, Jun-ya | Energy dissipative photoprotective mechanism of carotenoid spheroidene from the photoreaction center of purple bacteria Rhodobacter sphaeroides | - | Physical chemistry chemical physics | - | 4-Aug-2015 |
| article | Buchner, Franziska; Nakayama, Akira; Yamazaki, Shohei; Ritze, Hans-Hermann; Luebcke, Andrea | Excited-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 |
| article | Zhao, Liming; Watanabe, K-jiro; Nakatani, Naoki; Nakayama, Akira; Xu, Xin; Hasegawa, Jun-ya | Extending nudged elastic band method to reaction pathways involving multiple spin states | - | Journal of chemical physics | - | 7-Oct-2020 |
| article | Zhu, Cheng; Niimi, Keisuke; Taketsugu, Tetsuya; Tsuge, Masashi; Nakayama, Akira; Khriachtchev, Leonid | HXeI and HXeH in Ar, Kr, and Xe matrices: Experiment and simulation | - | Journal Of Chemical Physics | - | 7-Feb-2015 |
| article | Niimi, Keisuke; Taketsugu, Tetsuya; Nakayama, Akira | Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation | - | Physical chemistry chemical physics | - | 17-Feb-2015 |
| article | Harabuchi, Yu; Ishii, Moe; Nakayama, Akira; Noro, Takeshi; Taketsugu, Tetsuya | A 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) | Nakayama, Akira; Harabuchi, Yu; Yamazaki, Shohei; Taketsugu, Tetsuya | Photophysics 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 | Nakayama, Akira; Arai, Gaku; Yamazaki, Shohei; Taketsugu, Tetsuya | Solvent 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, Motoyuki | Speed-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) | Lyalin, Andrey; Nakayama, Akira; Uosaki, Kohei; Taketsugu, Tetsuya | Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction | - | Physical Chemistry Chemical Physics | - | 28-Feb-2013 |
| article (author version) | Harabuchi, Yu; Nakayama, Akira; Taketsugu, Tetsuya | Trifurcation of the reaction pathway | - | Computational and Theoretical Chemistry | - | 15-Nov-2012 |
