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Hiromi Nakai
Hiromi Nakai
Professor, Dept. of Chemistry & Biochemistry, School of Advanced Science & Engineering, Waseda Univ.
Verified email at waseda.jp - Homepage
Title
Cited by
Cited by
Year
Theoretical analysis of interactions between potassium ions and organic electrolyte solvents: a comparison with lithium, sodium, and magnesium ions
M Okoshi, Y Yamada, S Komaba, A Yamada, H Nakai
Journal of The Electrochemical Society 164 (2), A54, 2016
3112016
Theoretical analysis on de-solvation of lithium, sodium, and magnesium cations to organic electrolyte solvents
M Okoshi, Y Yamada, A Yamada, H Nakai
Journal of the Electrochemical Society 160 (11), A2160, 2013
2762013
Unveiling a new aspect of simple arylboronic esters: long-lived room-temperature phosphorescence from heavy-atom-free molecules
Y Shoji, Y Ikabata, Q Wang, D Nemoto, A Sakamoto, N Tanaka, J Seino, ...
Journal of the American Chemical Society 139 (7), 2728-2733, 2017
2592017
An extension of ab initio molecular orbital theory to nuclear motion
M Tachikawa, K Mori, H Nakai, K Iguchi
Chemical physics letters 290 (4-6), 437-442, 1998
2551998
Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
T Sato, H Nakai
The Journal of chemical physics 131 (22), 2009
2532009
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
M Kobayashi, Y Imamura, H Nakai
The Journal of chemical physics 127 (7), 2007
1662007
Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation: Ab initio NO+ MO/HF theory
H Nakai
International journal of quantum chemistry 86 (6), 511-517, 2002
1642002
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
M Kobayashi, H Nakai
The Journal of chemical physics 129 (4), 2008
1542008
Energy density analysis with Kohn–Sham orbitals
H Nakai
Chemical Physics Letters 363 (1-2), 73-79, 2002
1502002
Implementation of divide‐and‐conquer method including Hartree‐Fock exchange interaction
T Akama, M Kobayashi, H Nakai
Journal of Computational Chemistry 28 (12), 2003-2012, 2007
1462007
Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations
M Kobayashi, H Nakai
The Journal of chemical physics 131 (11), 2009
1402009
Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods
H Nakai, K Sodeyama
The Journal of chemical physics 118 (3), 1119-1127, 2003
1192003
Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube
K Otake, K Otsubo, T Komatsu, S Dekura, JM Taylor, R Ikeda, K Sugimoto, ...
Nature communications 11 (1), 843, 2020
1182020
Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation
H Nakai
International Journal of Quantum Chemistry 107 (14), 2849-2869, 2007
1122007
Local response dispersion method. II. Generalized multicenter interactions
T Sato, H Nakai
The Journal of chemical physics 133 (19), 2010
1072010
Molecular orbital study on the reaction process of dimethylamine borane as a reductant for electroless deposition
T Homma, A Tamaki, H Nakai, T Osaka
Journal of Electroanalytical Chemistry 559, 131-136, 2003
1072003
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide‐and‐conquer, density‐functional tight‐binding, and massively parallel …
H Nishizawa, Y Nishimura, M Kobayashi, S Irle, H Nakai
Journal of computational chemistry 37 (21), 1983-1992, 2016
1042016
Dipped adcluster model study for molecular and dissociative chemisorptions of O2 on Ag surface
H Nakatsuji, H Nakai
The Journal of chemical physics 98 (3), 2423-2436, 1993
971993
Sodium‐and Potassium‐Hydrate Melts Containing Asymmetric Imide Anions for High‐Voltage Aqueous Batteries
Q Zheng, S Miura, K Miyazaki, S Ko, E Watanabe, M Okoshi, CP Chou, ...
Angewandte Chemie 131 (40), 14340-14345, 2019
882019
Molecular orbital study on the reaction mechanisms of electroless deposition processes
T Homma, I Komatsu, A Tamaki, H Nakai, T Osaka
Electrochimica acta 47 (1-2), 47-53, 2001
882001
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Articles 1–20