• 5497 Citations
  • 37 h-Index
1990 …2020

Research output per year

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Research Output

12 Citations (Scopus)

Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters

Deushi, F., Ishikawa, A. & Nakai, H., 2017 Jul 20, In : Journal of Physical Chemistry C. 121, 28, p. 15272-15281 10 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)

Density functional theory analysis of reaction mechanism of hypophosphite ions on metal surfaces

Kunimoto, M., Shimada, T., Odagiri, S., Nakai, H. & Homma, T., 2011 Aug 3, In : Journal of the Electrochemical Society. 158, 9, p. D585-D589

Research output: Contribution to journalArticle

18 Citations (Scopus)

Density functional theory study on the oxidation mechanisms of aldehydes as reductants for electroless Cu deposition process

Shimada, T., Sakata, K., Homma, T., Nakai, H. & Osaka, T., 2005 Nov 10, In : Electrochimica Acta. 51, 5, p. 906-915 10 p.

Research output: Contribution to journalArticle

19 Citations (Scopus)
10 Citations (Scopus)
7 Citations (Scopus)
2 Citations (Scopus)
30 Citations (Scopus)
2 Citations (Scopus)

Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory

Hoshino, M., Tsukamoto, Y. & Nakai, H., 2007 Nov 15, In : International Journal of Quantum Chemistry. 107, 14, p. 2575-2585 11 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)
9 Citations (Scopus)

Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-ion Battery

Chou, C. P., Sakti, A. W., Nishimura, Y. & Nakai, H., 2018 Jan 1, (Accepted/In press) In : Chemical Record.

Research output: Contribution to journalArticle

1 Citation (Scopus)
5 Citations (Scopus)
4 Citations (Scopus)
1 Citation (Scopus)
13 Citations (Scopus)
1 Citation (Scopus)

DFT calculation analysis of the infrared spectra of ethylene adsorbed on Cu(110), Pd(110), and Ag(110)

Itoh, K., Kiyohara, T., Shinohara, H., Ohe, C., Kawamura, Y. & Nakai, H., 2002 Oct 17, In : Journal of Physical Chemistry B. 106, 41, p. 10714-10721 8 p.

Research output: Contribution to journalArticle

29 Citations (Scopus)

Dipped adcluster model and SAC-CI method applied to harpooning, chemiluminescence and electron emission in halogen chemisorption on alkali metal surface

Nakatsuji, H., Kuwano, R., Morita, H. & Nakai, H., 1993 Jun 29, In : Journal of Molecular Catalysis. 82, 2-3, p. 211-228 18 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Dipped adcluster model for chemisorptions and catalytic reactions on a metal surface: Image force correction and applications to Pd-O2 adclusters

Nakatsuji, H., Nakai, H. & Fukunishi, Y., 1991 Jan 1, In : The Journal of Chemical Physics. 95, 1, p. 640-647 8 p.

Research output: Contribution to journalArticle

37 Citations (Scopus)

Dipped adcluster model study for molecular and dissociative chemisorptions of O2 on Ag surface

Nakatsuji, H. & Nakai, H., 1993 Jan 1, In : The Journal of Chemical Physics. 98, 3, p. 2423-2436 14 p.

Research output: Contribution to journalArticle

74 Citations (Scopus)

Direct alkoxysilylation of alkoxysilanes for the synthesis of explicit alkoxysiloxane oligomers

Wakabayashi, R., Tamai, M., Kawahara, K., Tachibana, H., Imamura, Y., Nakai, H. & Kuroda, K., 2012 Oct 1, In : Journal of Organometallic Chemistry. 716, p. 26-31 6 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Discovery of hexacoordinate hypervalent carbon compounds: Density functional study

Kikuchi, Y., Ishii, M., Akiba, K. Y. & Nakai, H., 2008 Jul 20, In : Chemical Physics Letters. 460, 1-3, p. 37-41 5 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Divide-and-conquer approaches to quantum chemistry: Theory and implementation

Kobayashi, M. & Nakai, H., 2011 Jan 1, Challenges and Advances in Computational Chemistry and Physics. Springer, p. 97-127 31 p. (Challenges and Advances in Computational Chemistry and Physics; vol. 13).

Research output: Chapter in Book/Report/Conference proceedingChapter

26 Citations (Scopus)
103 Citations (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

7 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)
18 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)

Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application

Kobayashi, M., Yoshikawa, T. & Nakai, H., 2010 Nov 10, In : Chemical Physics Letters. 500, 1-3, p. 172-177 6 p.

Research output: Contribution to journalArticle

34 Citations (Scopus)
24 Citations (Scopus)

Divide-and-conquer-type density-functional tight-binding simulations of hydroxide ion diffusion in bulk water

Sakti, A. W., Nishimura, Y. & Nakai, H., 2017 Jan 23, In : Journal of Physical Chemistry B. 121, 6, p. 1362-1371 10 p.

Research output: Contribution to journalArticle

18 Citations (Scopus)

Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory

Kobayashi, M. & Nakai, H., 2009 Jul 9, In : International Journal of Quantum Chemistry. 109, 10, p. 2227-2237 11 p.

Research output: Contribution to journalArticle

49 Citations (Scopus)

Dynamic hyperpolarizability calculations of large systems: The linear-scaling divide-and-conquer approach

Kobayashi, M., Touma, T. & Nakai, H., 2012 Feb 28, In : Journal of Chemical Physics. 136, 8, 084108.

Research output: Contribution to journalArticle

10 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 pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems

Nakai, H., Yoshikawa, T. & Nonaka, Y., 2017 Jan 5, In : Journal of Computational Chemistry. 38, 1, p. 7-14 8 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
5 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

Electrocatalytic synthesis of ammonia by surface proton hopping

Manabe, R., Nakatsubo, H., Gondo, A., Murakami, K., Ogo, S., Tsuneki, H., Ikeda, M., Ishikawa, A., Nakai, H. & Sekine, Y., 2017, In : Chemical Science. 8, 8, p. 5434-5439 6 p.

Research output: Contribution to journalArticle

27 Citations (Scopus)

Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field

Ogo, S., Nakatsubo, H., Iwasaki, K., Sato, A., Murakami, K., Yabe, T., Ishikawa, A., Nakai, H. & Sekine, Y., 2018 Feb 1, In : Journal of Physical Chemistry C. 122, 4, p. 2089-2096 8 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Electronic mechanism of the surface enhanced Raman scattering

Nakai, H. & Nakatsuji, H., 1995 Jan 1, In : The Journal of Chemical Physics. 103, 6, p. 2286-2294 9 p.

Research output: Contribution to journalArticle

35 Citations (Scopus)

Electronic structures of MoF6 and MoOF4 in the ground and excited states: A SAC-CI and frozen-orbital-analysis study

Nakai, H., Morita, H., Tomasello, P. & Nakatsuji, H., 1998 Mar 12, In : Journal of Physical Chemistry A. 102, 11, p. 2033-2043 11 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Electronic structures of the ground and excited states of Mo(CO)6: SAC-CI calculation and frozen orbital analysis

Morita, H., Nakai, H. & Nakatsuji, H., 1997 Oct 1, In : Molecular Physics. 92, 3, p. 523-534 12 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
27 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

17 Citations (Scopus)
30 Citations (Scopus)

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory

Nakai, H., Hoshino, M., Miyamoto, K. & Hyodo, S., 2005 Apr 22, In : Journal of Chemical Physics. 122, 16, 164101.

Research output: Contribution to journalArticle

50 Citations (Scopus)

Energy density analysis (EDA) of cis, trans-enol isomerization in malonaldehyde, tropolone and 9-hydroxyphenalenone

Nakai, H. & Sodeyama, K., 2002 Oct 15, In : Chemical Physics Letters. 365, 3-4, p. 203-210 8 p.

Research output: Contribution to journalArticle

28 Citations (Scopus)

Energy density analysis (EDA) of proton transfer reactions in malonaldehyde, tropolone, and 9-hydroxyphenalenone

Nakai, H. & Sodeyama, K., 2003 Oct 3, In : Journal of Molecular Structure: THEOCHEM. 637, 1-3, p. 27-35 9 p.

Research output: Contribution to journalArticle

21 Citations (Scopus)