• 5482 Citations
  • 37 h-Index
1990 …2020

Research output per year

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Research Output

2009

Density functional study on core ionization spectra of cytidine and its fragments

Thompson, A., Saha, S., Wang, F., Tsuehimoehi, T., Nakata, A., Imamura, Y. & Nakai, H., 2009 Mar 24, In : Bulletin of the Chemical Society of Japan. 82, 2, p. 187-195 9 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)
103 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)
27 Citations (Scopus)
16 Citations (Scopus)

Extension of frozen-orbital analysis to the Tamm-Dancoff approximation to time-dependent density functional theory

Imamura, Y., Baba, T. & Nakai, H., 2009 Jul 20, In : Chemistry Letters. 38, 6, p. 528-529 2 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

One-body energy decomposition schemes revisited: Assessment of mulliken-, grid-, and conventional energy density analyses

Kikuchi, Y., Imamura, Y. & Nakai, H., 2009 Jul 9, In : International Journal of Quantum Chemistry. 109, 11, p. 2464-2473 10 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)
102 Citations (Scopus)

Quantitative approach to the understanding of catalytic effect of metal oxides on the desorption reaction of MgH2

Hirate, H., Saito, Y., Nakaya, I., Sawai, H., Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2009 Oct 1, In : International Journal of Quantum Chemistry. 109, 12, p. 2793-2800 8 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Rh(II)-catalyzed skeletal reorganization of 1,6- and 1,7-enynes through electrophilic activation of alkynes

Ota, K., Sang, I. L., Tang, J. M., Takachi, M., Nakai, H., Morimoto, T., Sakurai, H., Kataoka, K. & Chatani, N., 2009 Oct 28, In : Journal of the American Chemical Society. 131, 42, p. 15203-15211 9 p.

Research output: Contribution to journalArticle

66 Citations (Scopus)

UV-visible, 1H and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile

Hojo, M., Ueda, T., Ike, M., Kobayashi, M. & Nakai, H., 2009 May 15, In : Journal of Molecular Liquids. 145, 3, p. 152-157 6 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)
2008

Analysis on excitation of molecules with Ih symmetry: Frozen orbital analysis and general rules

Baba, T., Imamura, Y., Okamoto, M. & Nakai, H., 2008 Mar 5, In : Chemistry Letters. 37, 3, p. 322-323 2 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

Tsuchimochi, T., Kobayashi, M., Nakata, A., Imamura, Y. & Nakai, H., 2008 Nov 15, In : Journal of Computational Chemistry. 29, 14, p. 2311-2316 6 p.

Research output: Contribution to journalArticle

19 Citations (Scopus)

Chapter 12 New Expression of the Chemical Bond in Hydrides Using Atomization Energies

Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2008 Mar 7, Advances in Quantum Chemistry. Sabin, J. & Brandas, E. (eds.). p. 145-160 16 p. (Advances in Quantum Chemistry; vol. 54).

Research output: Chapter in Book/Report/Conference proceedingChapter

4 Citations (Scopus)

Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory

Imamura, Y., Kiryu, H. & Nakai, H., 2008 Apr 15, In : Journal of Computational Chemistry. 29, 5, p. 735-740 6 p.

Research output: Contribution to journalArticle

27 Citations (Scopus)
2 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)
7 Citations (Scopus)

Estimation of redox potential of strained si by density functional theory calculation

Sakata, K., Ishizaki, S., Nakai, H. & Homma, T., 2008 Mar 13, In : Journal of Physical Chemistry C. 112, 10, p. 3538-3542 5 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)
110 Citations (Scopus)
13 Citations (Scopus)
11 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
13 Citations (Scopus)

New expression of the chemical bond in perovskite-type oxides

Shinzato, Y., Saito, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2007 Jan 1, Selected, peer reviewed papers from The Sixth Pacific Rim International Conference on Advanced Materials and Processing, PRICM 6. PART 3 ed. Trans Tech Publications Ltd, p. 1823-1826 4 p. (Materials Science Forum; vol. 561-565, no. PART 3).

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

Open Access
3 Citations (Scopus)
68 Citations (Scopus)

Theoretical design of monofunctional psoralen compounds in photochemotherapy

Nakata, A., Baba, T. & Nakai, H., 2007 Dec 1, In : Bulletin of the Chemical Society of Japan. 80, 7, p. 1341-1349 9 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives

Yamauchi, Y., Akiba, K. Y. & Nakai, H., 2007 Sep 5, In : Chemistry Letters. 36, 9, p. 1120-1121 2 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)
20 Citations (Scopus)

Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core-excitation dynamics of BF3

Otsuka, T. & Nakai, H., 2007 Apr 30, In : Journal of Computational Chemistry. 28, 6, p. 1137-1144 8 p.

Research output: Contribution to journalArticle

8 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

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