• 5301 Citations
  • 37 h-Index
1990 …2019

Research output per year

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Research Output

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 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, p. 61-67 7 p.

Research output: Contribution to journalArticle

6 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

5 Citations (Scopus)

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)

Ab initio molecular orbital model of scanning tunneling microscopy

Fujita, T., Nakai, H. & Nakatsuji, H., 1996, In : Journal of Chemical Physics. 104, 6, p. 2410-2417 8 p.

Research output: Contribution to journalArticle

71 Citations (Scopus)

Ab initio molecular orbital model of scanning tunneling microscopy. Benzene and benzene adsorbed on a Ag surface

Hidaka, M., Fujita, T., Nakai, H. & Nakatsuji, H., 1997 Jan 10, In : Chemical Physics Letters. 264, 3-4, p. 371-375 5 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

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, In : Electrochemistry. 72, 6, p. 462-465 4 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
33 Citations (Scopus)
39 Citations (Scopus)

Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method

Tarumi, M., Kobayashi, M. & Nakai, H., 2013 Feb 5, In : International Journal of Quantum Chemistry. 113, 3, p. 239-244 6 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

Acceleration effect of thiourea on the oxidation reaction of hypophosphite ion on Ni surface

Kunimoto, M., Endo, K., Nakai, H. & Homma, T., 2013 Jun 30, In : Electrochimica Acta. 100, p. 311-316 6 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
12 Citations (Scopus)
2 Citations (Scopus)
4 Citations (Scopus)

Activation of O2 on Cu, Ag, and Au surfaces for the epoxidation of ethylene: Dipped adcluster model study

Nakatsuji, H., Hu, Z. M., Nakai, H. & Ikeda, K., 1997 Oct 8, In : Surface Science. 387, 1-3, p. 328-341 14 p.

Research output: Contribution to journalArticle

64 Citations (Scopus)
2 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)

A Linear-Scaling Divide-and-Conquer Quantum Chemical Method for Open-Shell Systems and Excited States

Yoshikawa, T. & Nakai, H., 2017 Jun 21, Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. wiley, p. 297-321 25 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Citations (Scopus)
118 Citations (Scopus)

Analysis of self-interaction correction for describing core excited states

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

Research output: Contribution to journalArticle

31 Citations (Scopus)

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)
10 Citations (Scopus)

An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory

Kobayashi, M. & Nakai, H., 2013 Jan 28, In : Journal of Chemical Physics. 138, 4, 044102.

Research output: Contribution to journalArticle

20 Citations (Scopus)

An extension of ab initio molecular orbital theory to nuclear motion

Tachikawa, M., Mori, K., Nakai, H. & Iguchi, K., 1998, In : Chemical Physics Letters. 290, 4-6, p. 437-442 6 p.

Research output: Contribution to journalArticle

166 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)

Application of real-time time-dependent density functional theory with the CVB3LYP functional to core excitations

Akama, T., Imamura, Y. & Nakai, H., 2010, In : Chemistry Letters. 39, 4, p. 407-409 3 p.

Research output: Contribution to journalArticle

13 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)

Assessment of local response dispersion method for open-shell systems

Ikabata, Y. & Nakai, H., 2013 Jan 29, In : Chemical Physics Letters. 556, p. 386-392 7 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Assessment of self-consistent field convergence in spin-dependent relativistic calculations

Nakano, M., Seino, J. & Nakai, H., 2016 Jul 16, In : Chemical Physics Letters. 657, p. 65-71 7 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

A theoretical study of the photochemical reductive elimination and thermal oxidative addition of molecular hydrogen from and to the Ir-complex

Hayashi, Y., Nakai, H., Tokita, Y. & Nakatsuji, H., 1998 Jun, In : Theoretical Chemistry Accounts. 99, 4, p. 210-214 5 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Atomization energy approach to the quantitative evaluation of catalytic activities of metal oxides during dehydrogenation of MgH2

Hirate, H., Morinaga, M., Yukawa, H. & Nakai, H., 2011 Sep, In : Journal of Alloys and Compounds. 509, SUPPL. 2

Research output: Contribution to journalArticle

4 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, In : Acta Materialia. 55, 20, p. 6673-6680 8 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Bond energy analysis revisited and designed toward a rigorous methodology

Nakai, H., Ohashi, H., Imamura, Y. & Kikuchi, Y., 2011 Sep 28, In : Journal of Chemical Physics. 135, 12, 124105.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Bond Energy Density Analysis Combined with Informatics Technique

Nakai, H., Seino, J. & Nakamura, K., 2019 Sep 12, In : The journal of physical chemistry. A. 123, 36, p. 7777-7784 8 p.

Research output: Contribution to journalArticle

Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis

Ishikawa, A., Doi, T. & Nakai, H., 2018 Jan 1, In : Journal of Catalysis. 357, p. 213-222 10 p.

Research output: Contribution to journalArticle

16 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, In : Advances in Quantum Chemistry. 54, p. 145-160 16 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

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)

CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study

Zhanpeisov, N. U., Nakatsuji, H., Hada, M., Nakai, H. & Anpo, M., 1996 Dec, In : Catalysis Letters. 42, 3-4, p. 173-176 4 p.

Research output: Contribution to journalArticle

29 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

26 Citations (Scopus)

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

Tamaoki, M., Sakura, D., Yamauchi, Y. & Nakai, H., 2006, AIP Conference Proceedings. Vol. 855. p. 315-321 7 p.

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

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, In : Journal of Chemical Physics. 123, 23, 237101.

Research output: Contribution to journalArticle

9 Citations (Scopus)
6 Citations (Scopus)

Constrained self-consistent field method revisited toward theoretical designs of functional materials under external field

Yamagata, Y., Imamura, Y. & Nakai, H., 2012 Mar 19, In : Chemical Physics Letters. 530, p. 132-136 5 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory

Imamura, Y., Kobayashi, R. & Nakai, H., 2011, Procedia Computer Science. Vol. 4. p. 1151-1156 6 p.

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

18 Citations (Scopus)

Cristaxenicin A, an antiprotozoal xenicane diterpenoid from the deep sea gorgonian acanthoprimnoa cristata

Ishigami, S. T., Goto, Y., Inoue, N., Kawazu, S. I., Matsumoto, Y., Imahara, Y., Tarumi, M., Nakai, H., Fusetani, N. & Nakao, Y., 2012 Dec 7, In : Journal of Organic Chemistry. 77, 23, p. 10962-10966 5 p.

Research output: Contribution to journalArticle

18 Citations (Scopus)
4 Citations (Scopus)

Decomposition of effective exchange integrals of radical dimers using bond energy density analysis

Ikabata, Y. & Nakai, H., 2017, In : Chemistry Letters. 46, 6, p. 879-882 4 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
164 Citations (Scopus)

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, In : Bulletin of the Chemical Society of Japan. 82, 2, p. 187-195 9 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)