• 5447 Citations
  • 37 h-Index
1990 …2019

Research output per year

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Research Output

2017

Systematic investigation of the thermodynamic properties of amine solvents for CO2 chemical absorption using the cluster-continuum model

Teranishi, K., Ishikawa, A., Sato, H. & Nakai, H., 2017, In : Bulletin of the Chemical Society of Japan. 90, 4, p. 451-460 10 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Theoretical analysis of interactions between potassium ions and organic electrolyte solvents: A comparison with lithium, sodium, and magnesium ions

Okoshi, M., Yamada, Y., Komaba, S., Yamada, A. & Nakai, H., 2017 Jan 1, In : Journal of the Electrochemical Society. 164, 2, p. A54-A60

Research output: Contribution to journalArticle

74 Citations (Scopus)
2 Citations (Scopus)

Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules

Shoji, Y., Ikabata, Y., Wang, Q., Nemoto, D., Sakamoto, A., Tanaka, N., Seino, J., Nakai, H. & Fukushima, T., 2017 Feb 22, In : Journal of the American Chemical Society. 139, 7, p. 2728-2733 6 p.

Research output: Contribution to journalArticle

89 Citations (Scopus)
2016

Assessment of self-consistent field convergence in spin-dependent relativistic calculations

Nakano, M., Seino, J. & Nakai, H., 2016 Jul 16, In : Chemical Physics Letters. 657, p. 65-71 7 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)
20 Citations (Scopus)
24 Citations (Scopus)

Electronic transition process of fluorescence appearing in various organic polymers

Nishikawa, S., Tonoi, M., Yoshikawa, T., Hirai, N., Nakai, H. & Ohki, Y., 2016, In : IEEJ Transactions on Fundamentals and Materials. 136, 4, p. 205-211 7 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)
4 Citations (Scopus)
8 Citations (Scopus)

Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules

Ishikawa, A., Kamata, M. & Nakai, H., 2016 Jul 1, In : Chemical Physics Letters. 655-656, p. 103-109 7 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Quantum chemistry beyond Born–Oppenheimer approximation on a quantum computer: A simulated phase estimation study

Veis, L., Višňák, J., Nishizawa, H., Nakai, H. & Pittner, J., 2016 Sep 15, In : International Journal of Quantum Chemistry. 116, 18, p. 1328-1336 9 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Relativistic frozen core potential scheme with relaxation of core electrons

Nakajima, Y., Seino, J., Hayami, M. & Nakai, H., 2016 Oct 16, In : Chemical Physics Letters. 663, p. 97-103 7 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
6 Citations (Scopus)
46 Citations (Scopus)
2015
4 Citations (Scopus)

A divide-and-conquer method with approximate Fermi levels for parallel computations

Yoshikawa, T. & Nakai, H., 2015 May 1, In : Theoretical Chemistry Accounts. 134, 5

Research output: Contribution to journalArticle

2 Citations (Scopus)

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

Cho, D., Ko, K. C., Ikabata, Y., Wakayama, K., Yoshikawa, T., Nakai, H. & Lee, J. Y., 2015 Jan 14, In : Journal of Chemical Physics. 142, 2, 024318.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Efficient two-component relativistic method for large systems

Nakai, H., 2015 Dec 31, International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. American Institute of Physics Inc., Vol. 1702. 090030

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Energy expression of the chemical bond between atoms in hydrides and oxides and its application to materials design

Morinaga, M., Yukawa, H. & Nakai, H., 2015 Jan 1, The DV-X Molecular-Orbital Calculation Method. Springer International Publishing, p. 183-213 31 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Citations (Scopus)
4 Citations (Scopus)

Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations

Imamura, Y., Suzuki, K., Iizuka, T. & Nakai, H., 2015 Jan 2, In : Chemical Physics Letters. 618, p. 30-36 7 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
16 Citations (Scopus)
8 Citations (Scopus)

Local response dispersion method in periodic systems: Implementation and assessment

Ikabata, Y., Tsukamoto, Y., Imamura, Y. & Nakai, H., 2015 Feb 15, In : Journal of Computational Chemistry. 36, 5, p. 303-311 9 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
7 Citations (Scopus)

Revisiting the extrapolation of correlation energies to complete basis set limit

Okoshi, M., Atsumi, T. & Nakai, H., 2015 May 30, In : Journal of Computational Chemistry. 36, 14, p. 1075-1082 8 p.

Research output: Contribution to journalArticle

20 Citations (Scopus)

Theoretical analysis of the oxidation potentials of organic electrolyte solvents

Okoshi, M., Ishikawa, A., Kawamura, Y. & Nakai, H., 2015, In : ECS Electrochemistry Letters. 4, 9, p. A103-A105

Research output: Contribution to journalArticle

4 Citations (Scopus)
6 Citations (Scopus)
2014
2 Citations (Scopus)

Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

Hayami, M., Seino, J. & Nakai, H., 2014 Jul 30, In : Journal of Computational Chemistry. 35, 20, p. 1517-1527 11 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
10 Citations (Scopus)

Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique

Romero, J., Charry, J. A., Nakai, H. & Reyes, A., 2014 Jan 20, In : Chemical Physics Letters. 591, p. 82-87 6 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model

Nakai, H. & Ishikawa, A., 2014 Nov 7, In : Journal of Chemical Physics. 141, 17, 174106.

Research output: Contribution to journalArticle

13 Citations (Scopus)

Theoretical study on the selective fluorescence of PicoGreen: Binding models and photophysical properties

Okoshi, M., Saparpakorn, P., Takada, Y., Hannongbua, S. & Nakai, H., 2014 Feb 26, In : Bulletin of the Chemical Society of Japan. 87, 2, p. 267-273 7 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
2013

Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method

Tarumi, M., Kobayashi, M. & Nakai, H., 2013 Feb 5, In : International Journal of Quantum Chemistry. 113, 3, p. 239-244 6 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

Acceleration effect of thiourea on the oxidation reaction of hypophosphite ion on Ni surface

Kunimoto, M., Endo, K., Nakai, H. & Homma, T., 2013 Jun 30, In : Electrochimica Acta. 100, p. 311-316 6 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
12 Citations (Scopus)

An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory

Kobayashi, M. & Nakai, H., 2013 Jan 28, In : Journal of Chemical Physics. 138, 4, 044102.

Research output: Contribution to journalArticle

20 Citations (Scopus)

Assessment of local response dispersion method for open-shell systems

Ikabata, Y. & Nakai, H., 2013 Jan 29, In : Chemical Physics Letters. 556, p. 386-392 7 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)
1 Citation (Scopus)

Divide-and-conquer-based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor

Saparpakorn, P., Kobayashi, M., Hannongbua, S. & Nakai, H., 2013 Feb 15, In : International Journal of Quantum Chemistry. 113, 4, p. 510-517 8 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Divide-and-conquer-based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection

Yoshikawa, T., Kobayashi, M. & Nakai, H., 2013 Feb 5, In : International Journal of Quantum Chemistry. 113, 3, p. 218-223 6 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Divide-and-conquer electronic-structure study on the mechanism of the west nile virus NS3 protease inhibitor

Saparpakorn, P., Kobayashi, M. & Nakai, H., 2013 Jan 24, In : Bulletin of the Chemical Society of Japan. 86, 1, p. 67-74 8 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Kinetic energy decomposition scheme based on information theory

Imamura, Y., Suzuki, J. & Nakai, H., 2013 Dec 15, In : Journal of Computational Chemistry. 34, 32, p. 2787-2795 9 p.

Research output: Contribution to journalArticle

Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

Imamura, Y., Kobayashi, R. & Nakai, H., 2013 May 30, In : Journal of Computational Chemistry. 34, 14, p. 1218-1225 8 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter

Imamura, Y., Kobayashi, R. & Nakai, H., 2013 Feb 5, In : International Journal of Quantum Chemistry. 113, 3, p. 245-251 7 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
17 Citations (Scopus)

Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: Application to photoactive yellow protein

Yoshikawa, T., Kobayashi, M., Fujii, A. & Nakai, H., 2013 May 9, In : Journal of Physical Chemistry B. 117, 18, p. 5565-5573 9 p.

Research output: Contribution to journalArticle

24 Citations (Scopus)