• 5536 Citations
  • 37 h-Index
1990 …2020

Research output per year

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

Research Output

Filter
Article
Article

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, 1-3, p. 61-67 7 p.

Research output: Contribution to journalArticle

7 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)

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 Jan 1, 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 1, 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

65 Citations (Scopus)

A divide-and-conquer method with approximate Fermi levels for parallel computations

Yoshikawa, T. & Nakai, H., 2015 May 1, In : Theoretical Chemistry Accounts. 134, 5, 53.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field

Sakai, R., Murakami, K., Mizutani, Y., Tanaka, Y., Hayashi, S., Ishikawa, A., Higo, T., Ogo, S., Tsuneki, H., Nakai, H. & Sekine, Y., 2020, (Accepted/In press) In : ACS Omega.

Research output: Contribution to journalArticle

Open Access

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)
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

32 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)
12 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 Jan 1, In : Chemical Physics Letters. 290, 4-6, p. 437-442 6 p.

Research output: Contribution to journalArticle

174 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 Apr 19, 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 1, In : Journal of Alloys and Compounds. 509, SUPPL. 2, p. S612-S615

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 1, 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 Dehydrogenation of Ethane over Doped Perovskite via the Mars-van Krevelen Mechanism

Toko, K., Ito, K., Saito, H., Hosono, Y., Murakami, K., Misaki, S., Higo, T., Ogo, S., Tsuneki, H., Maeda, S., Hashimoto, K., Nakai, H. & Sekine, Y., 2020 May 14, In : Journal of Physical Chemistry C. 124, 19, p. 10462-10469 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

19 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

27 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)

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions

Nakano, M., Yoshikawa, T., Hirata, S., Seino, J. & Nakai, H., 2017 Nov 5, In : Journal of Computational Chemistry. 38, 29, p. 2520-2527 8 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

Otake, K. I., Otsubo, K., Komatsu, T., Dekura, S., Taylor, J. M., Ikeda, R., Sugimoto, K., Fujiwara, A., Chou, C. P., Sakti, A. W., Nishimura, Y., Nakai, H. & Kitagawa, H., 2020 Dec 1, In : Nature communications. 11, 1, 843.

Research output: Contribution to journalArticle

Open Access
5 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)
20 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)
11 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)
166 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 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)
12 Citations (Scopus)