• 5482 Citations
  • 37 h-Index
1990 …2020

Research output per year

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Research Output

2006

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)
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)
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)
2003

Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

Nakai, H., Yamauchi, Y., Nakata, A., Baba, T. & Takahashi, H., 2003 Aug 22, In : Journal of Chemical Physics. 119, 8, p. 4223-4228 6 p.

Research output: Contribution to journalArticle

12 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)

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)
71 Citations (Scopus)

Molecular orbital study on the reaction process of dimethylamine borane as a reductant for electroless deposition

Homma, T., Tamaki, A., Nakai, H. & Osaka, T., 2003 Nov 15, In : Journal of Electroanalytical Chemistry. 559, p. 131-136 6 p.

Research output: Contribution to journalConference article

65 Citations (Scopus)

Reactions of protonated water clusters H+(H2O) n (n = 1-6) with dimethylsulfoxide in a guided ion beam apparatus

Kawai, Y., Yamaguchi, S., Okada, Y., Takeuchi, K., Yamauchi, Y., Ozawa, S. & Nakai, H., 2003 Aug 8, In : Chemical Physics Letters. 377, 1-2, p. 69-73 5 p.

Research output: Contribution to journalArticle

28 Citations (Scopus)

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)
2002

Ab initio MD simulation of collision reaction between ammonia cluster ion and ammonia monomer

Nakai, H., Yamauchi, Y., Matsuda, A., Okada, Y. & Takeuchi, K., 2002 Sep 13, In : Journal of Molecular Structure: THEOCHEM. 592, 1-3, p. 61-67 7 p.

Research output: Contribution to journalArticle

7 Citations (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)

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 with Kohn-Sham orbitals

Nakai, H., 2002 Sep 2, In : Chemical Physics Letters. 363, 1-2, p. 73-79 7 p.

Research output: Contribution to journalArticle

91 Citations (Scopus)
106 Citations (Scopus)
2001
33 Citations (Scopus)

Molecular orbital study on the reaction mechanisms of electroless deposition processes

Homma, T., Komatsu, I., Tamaki, A., Nakai, H. & Osaka, T., 2001 Sep 1, In : Electrochimica Acta. 47, 1, p. 47-53 7 p.

Research output: Contribution to journalArticle

49 Citations (Scopus)

Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: Ab initio NO+MO/CIS theory

Nakai, H., Sodeyama, K. & Hoshino, M., 2001 Sep 7, In : Chemical Physics Letters. 345, 1-2, p. 118-124 7 p.

Research output: Contribution to journalArticle

56 Citations (Scopus)

π*-σ* hyperconjugation mechanism on the rotational barrier of the methyl group (III): Methyl-azabenzenes in the ground, excited, and anionic states

Kawamura, Y., Nagasawa, T. & Nakai, H., 2001 May 15, In : Journal of Chemical Physics. 114, 19, p. 8357-8363 7 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

π-σ* hyperconjugation mechanism on methyl rotation in cationic state of substituted toluenes

Kawai, M. & Nakai, H., 2001 Nov 15, In : Chemical Physics. 273, 2-3, p. 191-196 6 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)
2000

Theoretical study on ammonia cluster ions: Nature of kinetic magic number

Nakai, H., Goto, T., Okada, Y., Orii, T., Takeuchi, K., Ichihashi, M. & Kondow, T., 2000 May 1, In : Journal of Chemical Physics. 112, 17, p. 7409-7415 7 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Theoretical study on ammonia cluster ions: Nature of thermodynamic magic number

Nakai, H., Goto, T., Ichikawa, T., Okada, Y., Orii, T. & Takeuchi, K., 2000 Dec 15, In : Chemical Physics. 262, 2-3, p. 201-210 10 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)
26 Citations (Scopus)
46 Citations (Scopus)
1999
39 Citations (Scopus)

Nature of the change in the rotational barrier of the methyl group due to S0→S1 excitation

Nakai, H. & Kawai, M., 1999 Jul 2, In : Chemical Physics Letters. 307, 3-4, p. 272-276 5 p.

Research output: Contribution to journalArticle

37 Citations (Scopus)