• 5447 Citations
  • 37 h-Index
1990 …2019

Research output per year

If you made any changes in Pure these will be visible here soon.

Research Output

Filter
Article
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)
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

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)
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)

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

26 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

8 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

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)
17 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)
7 Citations (Scopus)

Energy density analysis of cluster size dependence of surface-molecule interactions: H2, C2H2, C2H 4, and CO adsorption onto Si(100)-(2×1) surface

Nakai, H., Katouda, M. & Kawamura, Y., 2004 Sep 8, In : Journal of Chemical Physics. 121, 10, p. 4893-4900 8 p.

Research output: Contribution to journalArticle

27 Citations (Scopus)
13 Citations (Scopus)

Energy density analysis of embedded cluster models for an MgO crystal

Kawamura, Y. & Nakai, H., 2005 Jul 10, In : Chemical Physics Letters. 410, 1-3, p. 64-69 6 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

Energy density analysis of internal methyl rotations in halogenated toluenes

Kawamura, Y. & Nakai, H., 2003 Jan 24, In : Chemical Physics Letters. 368, 5-6, p. 673-679 7 p.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Energy density analysis of the chemical bond between atoms in perovskite-type hydrides

Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2007 Oct 31, In : Journal of Alloys and Compounds. 446-447, p. 96-100 5 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)