Yoshifumi Nishimura
Affiliations: | 2008-2013 | Department of Chemistry | Nagoya University, Nagoya-shi, Aichi-ken, Japan |
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Publications
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| Hutama AS, Chou CP, Nishimura Y, et al. (2021) Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials. The Journal of Physical Chemistry. A |
| Nishimura Y, Nakai H. (2020) Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations. Journal of Computational Chemistry |
| Inamori M, Yoshikawa T, Ikabata Y, et al. (2020) Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications. Journal of Computational Chemistry |
| Komoto N, Yoshikawa T, Nishimura Y, et al. (2020) Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method. Journal of Chemical Theory and Computation |
| Otake KI, Otsubo K, Komatsu T, et al. (2020) Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube. Nature Communications. 11: 843 |
| Yoshikawa T, Komoto N, Nishimura Y, et al. (2019) GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding. Journal of Computational Chemistry |
| Nishimura Y, Nakai H. (2019) Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations. Journal of Computational Chemistry. 40: 1538-1549 |
| Komoto N, Yoshikawa T, Ono J, et al. (2019) Development of large-scale excited-state calculations based on the divide-and-conquer time-dependent density functional tight-binding method. Journal of Chemical Theory and Computation |
| Chou CP, Sakti AW, Nishimura Y, et al. (2018) Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-ion Battery. Chemical Record (New York, N.Y.) |
| Sakti AW, Nishimura Y, Nakai H. (2018) Rigorous pK Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations. Journal of Chemical Theory and Computation. 14: 351-356 |