学術論文(査読あり)

# Journal
1 K. Sodeyama, H. Nishizawa, M. Hoshino, M. Kobayashi, H. Nakai,
"Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM",
Chem. Phys. Lett., 433 (2006) 409–415.
doi: 10.1016/j.cplett.2006.11.054
2 M. Hoshino, H. Nishizawa, H. Nakai,
"Rigorous non-Born-Oppenheimer theory: combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory",
J. Chem. Phys., 135 (2011) 024111 (13 pages).
doi: 10.1063/1.3609806
3 H. Nishizawa, M. Hoshino, Y. Imamura, H. Nakai,
"Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory",
Chem. Phys. Lett., 521 (2012) 142–149.
doi: 10.1016/j.cplett.2011.11.023
4 H. Nishizawa, Y. Imamura, Y. Ikabata, H. Nakai,
"Development of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory: Incorporation of electron-electron correlation",
Chem. Phys. Lett., 533 (2012) 100–105.
doi: 10.1016/j.cplett.2012.02.070
5 H. Nishizawa, H. Okumura,
"Comparison of Replica-Permutation Molecular Dynamics Simulations with and without Detailed Balance Condition",
J. Phys. Soc. Jpn., 84 (2015) 074801 (6 pages).
doi: 10.7566/JPSJ.84.074801
6 L. Veis, J. Višňák, H. Nishizawa, H. Nakai, J. Pittner,
"Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: a simulated phase estimation study",
Int. J. Quant. Chem., 116 (2018) 1328–1336.
doi: 10.1002/qua.25176
7 H. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, H. Nakai,
"Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation",
J. Comput. Chem., 37 (2016) 1983–1992.
doi: 10.1002/jcc.24419
8 H. Nishizawa, H. Okumura,
"Rapid QM/MM approach for biomolecular systems under periodic boundary conditions: Combination of the density-functional tight-binding theory and particle mesh Ewald method",
J. Comput. Chem., 37 (2016) 2701–2711.
doi: 10.1002/jcc.24497
9 H. Nishizawa, H. Okumura,
"Classical Molecular Dynamics Simulation to Understand Role of a Zinc Ion for Aggregation of Amyloid-β Peptides",
J. Comput. Chem. Jpn., 17 (2018) 76–79.
doi: 10.2477/jccj.2018-0005
10 Y. Ikabata, R. Aiba, T. Iwanade, H. Nishizawa, F. Wang, H. Nakai,
"Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation",
J. Chem. Phys., 148 (2018) 184110 (9 pages).
doi: 10.1063/1.5019805

国内学会

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国際会議

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