• 5497 Citations
  • 37 h-Index
1990 …2020

Research output per year

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Research Output

2003

Size-Dependent Reaction Cross Section of Protonated Water Clusters H +(H2O)n (n = 2-11) with D2O

Yamaguchi, S., Kudoh, S., Okada, Y., Orii, T., Takeuchi, K., Ichikawa, T. & Nakai, H., 2003 Dec 18, In : Journal of Physical Chemistry A. 107, 50, p. 10904-10910 7 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)
2004

Ab initio molecular orbital study of the electron emission mechanism of TiCl3 as a reductant for an electroless deposition process

Shimada, T., Komatsu, I., Homma, T., Nakai, H. & Osaka, T., 2004 Jun 1, In : Electrochemistry. 72, 6, p. 462-465 4 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

A hybrid approach combining energy density analysis with the interaction energy decomposition method

Kawamura, Y. & Nakai, H., 2004 Nov 30, In : Journal of Computational Chemistry. 25, 15, p. 1882-1887 6 p.

Research output: Contribution to journalArticle

30 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)
1 Citation (Scopus)

New algorithm for the rapid evaluation of electron repulsion integrals: Elementary basis algorithm

Nakai, H. & Kobayashi, M., 2004 Apr 11, In : Chemical Physics Letters. 388, 1-3, p. 50-54 5 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)
11 Citations (Scopus)

Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between NH4+(NH 3)2 and NH3

Yamauchi, Y., Nakai, H. & Okada, Y., 2004 Dec 8, In : Journal of Chemical Physics. 121, 22, p. 11098-11103 6 p., 6.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Theoretical Study on the Excited States of Psoralen Compounds Bonded to a Thymine Residue

Nakata, A., Baba, T., Takahashi, H. & Nakai, H., 2004 Jan 30, In : Journal of Computational Chemistry. 25, 2, p. 179-188 10 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)
2005

Characterization of strained Si wafer surface by density functional theory analysis

Sakata, K., Homma, T., Nakai, H. & Osaka, T., 2005 Nov 10, In : Electrochimica Acta. 51, 5, p. 1000-1003 4 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Comment on "elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory" [J. Chem. Phys. 122, 164101 (2005)]

Sutcliffe, B., Nakai, H., Hoshino, M., Miyamoto, K. & Hyodo, S. A., 2005 Dec 29, In : Journal of Chemical Physics. 123, 23, 237101.

Research output: Contribution to journalArticle

9 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)

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 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)

Extension of energy density analysis to treating chemical bonds in molecules

Nakai, H. & Kikuchi, Y., 2005 Mar 1, In : Journal of Theoretical and Computational Chemistry. 4, 1, p. 317-331 15 p.

Research output: Contribution to journalArticle

34 Citations (Scopus)
25 Citations (Scopus)
6 Citations (Scopus)

Principal component analysis with energy density of Calophyllum coumarins

Takeuchi, M., Nakata, A. & Nakai, H., 2005 Jun 5, In : Chemistry Letters. 34, 6, p. 844-845 2 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Short-time fourier transform analysis of Ab initio molecular dynamics simulation: Collision reaction between CN and C4H6

Tamaoki, M., Yamauchi, Y. & Nakai, H., 2005 Apr 15, In : Journal of Computational Chemistry. 26, 5, p. 436-442 7 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Synthesis of the pivalamidate-bridged pentanuclear platinum(II,III) linear complexes with Pt⋯Pt interactions

Matsumoto, K., Arai, S., Ochiai, M., Chen, W., Nakata, A., Nakai, H. & Kinoshita, S., 2005 Nov 14, In : Inorganic Chemistry. 44, 23, p. 8552-8560 9 p.

Research output: Contribution to journalArticle

27 Citations (Scopus)

Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives

Nakai, H. & Baba, T., 2005 Feb 14, In : Journal of Molecular Structure. 735-736, SPEC. ISS., p. 211-216 6 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
2006

Collision reactions between CN and C2H2: Short-time fourier transform analysis of AIMD simulation

Tamaoki, M., Sakura, D., Yamauchi, Y. & Nakai, H., 2006 Dec 1, ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations. p. 315-321 7 p. (AIP Conference Proceedings; vol. 855).

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

17 Citations (Scopus)
30 Citations (Scopus)
13 Citations (Scopus)

Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP

Nakata, A., Imamura, Y. & Nakai, H., 2006 Aug 22, In : Journal of Chemical Physics. 125, 6, 064109.

Research output: Contribution to journalArticle

53 Citations (Scopus)

Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy

Kobayashi, M. & Nakai, H., 2006 Mar 10, In : Chemical Physics Letters. 420, 1-3, p. 250-255 6 p.

Research output: Contribution to journalArticle

31 Citations (Scopus)

Natural atomic orbital based energy density analysis: Implementation and applications

Baba, T., Takeuchi, M. & Nakai, H., 2006 Jun 12, In : Chemical Physics Letters. 424, 1-3, p. 193-198 6 p.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method

Sodeyama, K., Miyamoto, K. & Nakai, H., 2006 Apr 3, In : Chemical Physics Letters. 421, 1-3, p. 72-76 5 p.

Research output: Contribution to journalArticle

21 Citations (Scopus)

Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix

Kobayashi, M., Akama, T. & Nakai, H., 2006 Dec 7, In : Journal of Chemical Physics. 125, 20, 204106.

Research output: Contribution to journalArticle

56 Citations (Scopus)
30 Citations (Scopus)
57 Citations (Scopus)
2007

2H- And13C-labelling studies on skeletal reorganization of 1,6-enynes

Nakai, H. & Chatani, N., 2007 Dec 5, In : Chemistry Letters. 36, 12, p. 1494-1495 2 p.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer

Yamauchi, Y., Ozawa, S. & Nakai, H., 2007 Mar 22, In : Journal of Physical Chemistry A. 111, 11, p. 2062-2066 5 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)
119 Citations (Scopus)

Analysis of self-interaction correction for describing core excited states

Imamura, Y. & Nakai, H., 2007 Jan 1, In : International Journal of Quantum Chemistry. 107, 1, p. 23-29 7 p.

Research output: Contribution to journalArticle

31 Citations (Scopus)

Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction

Baba, T., Ishii, M., Kikuchi, Y. & Nakai, H., 2007 May 5, In : Chemistry Letters. 36, 5, p. 616-617 2 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons

Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2007 Dec 1, In : Acta Materialia. 55, 20, p. 6673-6680 8 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)
10 Citations (Scopus)
30 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)

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)

Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems

Nakai, H., Kurabayashi, Y., Katouda, M. & Atsumi, T., 2007 Apr 11, In : Chemical Physics Letters. 438, 1-3, p. 132-138 7 p.

Research output: Contribution to journalArticle

30 Citations (Scopus)

Extension of the core-valence-Rydberg B3LYP functional to core-excited-state calculations of third-row atoms

Nakata, A., Imamura, Y. & Nakai, H., 2007 Jul 1, In : Journal of chemical theory and computation. 3, 4, p. 1295-1305 11 p.

Research output: Contribution to journalArticle

33 Citations (Scopus)

Grid-based energy density analysis: Implementation and assessment

Imamura, Y., Takahashi, A. & Nakai, H., 2007 Jan 29, In : Journal of Chemical Physics. 126, 3, 034103.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM

Sodeyama, K., Nishizawa, H., Hoshino, M., Kobayashi, M. & Nakai, H., 2007 Jan 12, In : Chemical Physics Letters. 433, 4-6, p. 409-415 7 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Implementation of divide-and-conquer method including hartree-fock exchange interaction

Akama, T., Kobayashi, M. & Nakai, H., 2007 Sep 1, In : Journal of Computational Chemistry. 28, 12, p. 2003-2012 10 p.

Research output: Contribution to journalArticle

97 Citations (Scopus)

Isotope effect in dihydrogen-bonded systems: Application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory

Nakai, H., Ikabata, Y., Tsukamoto, Y., Imamura, Y., Miyamoto, K. & Hoshino, M., 2007 Oct 21, In : Molecular Physics. 105, 19-22, p. 2649-2657 9 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?

Akama, T., Fujii, A., Kobayashi, M. & Nakai, H., 2007 Oct 21, In : Molecular Physics. 105, 19-22, p. 2799-2804 6 p.

Research output: Contribution to journalArticle

37 Citations (Scopus)

Molecular orbital study on the oxidation mechanism of hydrazine and hydroxylamine as reducing agents for electroless deposition process

Shimada, T., Tamaki, A., Nakai, H. & Homma, T., 2007 Jan, In : Electrochemistry. 75, 1, p. 45-49 5 p.

Research output: Contribution to journalArticle

Open Access
14 Citations (Scopus)