• 5447 Citations
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1990 …2019

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Machine-learned electron correlation model based on correlation energy density at complete basis set limit

Nudejima, T., Ikabata, Y., Seino, J., Yoshikawa, T. & Nakai, H., 2019 Jul 14, In : Journal of Chemical Physics. 151, 2, 024104.

Research output: Contribution to journalArticle

Open Access
3 Citations (Scopus)
71 Citations (Scopus)

Mechanism of photochemical reaction of permanganate ion

Nakai, H. & Nakatsuji, H., 1994 Jan 1, In : Journal of Molecular Structure. 311, p. 141-151 11 p.

Research output: Contribution to journalArticle

Mechanism of photochemical reaction of permanganate ion

Nakai, H. & Nakatsuji, H., 1994 Jan 1, In : Journal of Molecular Structure: THEOCHEM. 311, p. 141-151 11 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Mechanism of the partial oxidation of ethylene on an Ag surface: Dipped adcluster model study

Nakatsuji, H., Nakai, H., Ikeda, K. & Yamamoto, Y., 1997 Jul 20, In : Surface Science. 384, 1-3, p. 315-333 19 p.

Research output: Contribution to journalArticle

39 Citations (Scopus)
13 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)

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)

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)
11 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)

Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals

Ikabata, Y., Wang, Q., Yoshikawa, T., Ueda, A., Murata, T., Kariyazono, K., Moriguchi, M., Okamoto, H., Morita, Y. & Nakai, H., 2017 Dec 1, In : npj Quantum Materials. 2, 1, 33.

Research output: Contribution to journalArticle

8 Citations (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)

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)

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)

Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: Application to photoactive yellow protein

Yoshikawa, T., Kobayashi, M., Fujii, A. & Nakai, H., 2013 May 9, In : Journal of Physical Chemistry B. 117, 18, p. 5565-5573 9 p.

Research output: Contribution to journalArticle

24 Citations (Scopus)
68 Citations (Scopus)

Observation by UV-visible and NMR spectroscopy and theoretical confirmation of 4-isopropyltropolonate ion, 4-isopropyltropolone (Hinokitiol), and protonated 4-isopropyltropolone in acetonitrile

Hojo, M., Ueda, T., Ike, M., Okamura, K., Sugiyama, T., Kobayashi, M. & Nakai, H., 2010 May 13, In : Journal of Chemical and Engineering Data. 55, 5, p. 1986-1989 4 p.

Research output: Contribution to journalArticle

5 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)

Oxidation mechanism of propylene on an Ag surface: Dipped adcluster model study

Hu, Z. M., Nakai, H. & Nakatsuji, H., 1998 Apr 10, In : Surface Science. 401, 3, p. 371-391 21 p.

Research output: Contribution to journalArticle

43 Citations (Scopus)
14 Citations (Scopus)
102 Citations (Scopus)

Potential energy curves of dioxygen anion species, O-2 and O2-2

Nakatsuji, H. & Nakai, H., 1992 Sep 18, In : Chemical Physics Letters. 197, 4-5, p. 339-345 7 p.

Research output: Contribution to journalArticle

35 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)

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)

Quantitative evaluation of catalytic effect of metal chlorides on the decomposition reaction of NaAlH4

Hirate, H., Saito, Y., Nakaya, I., Sawai, H., Yukawa, H., Morinaga, M. & Nakai, H., 2011 Apr 1, In : International Journal of Quantum Chemistry. 111, 5, p. 950-960 11 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model

Nakai, H. & Ishikawa, A., 2014 Nov 7, In : Journal of Chemical Physics. 141, 17, 174106.

Research output: Contribution to journalArticle

13 Citations (Scopus)
7 Citations (Scopus)
8 Citations (Scopus)

Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules

Ishikawa, A., Kamata, M. & Nakai, H., 2016 Jul 1, In : Chemical Physics Letters. 655-656, p. 103-109 7 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model

Tarumi, M. & Nakai, H., 2018 May 16, In : Chemical Physics Letters. 700, p. 149-155 7 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

Ikabata, Y., Aiba, R., Iwanade, T., Nishizawa, H., Wang, F. & Nakai, H., 2018 May 14, In : Journal of Chemical Physics. 148, 18, 184110.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Quantum chemistry beyond Born–Oppenheimer approximation on a quantum computer: A simulated phase estimation study

Veis, L., Višňák, J., Nishizawa, H., Nakai, H. & Pittner, J., 2016 Sep 15, In : International Journal of Quantum Chemistry. 116, 18, p. 1328-1336 9 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

RAQET: Large-Scale Two-Component Relativistic Quantum Chemistry Program Package

Hayami, M., Seino, J., Nakajima, Y., Nakano, M., Ikabata, Y., Yoshikawa, T., Oyama, T., Hiraga, K., Hirata, S. & Nakai, H., 2018 Jan 1, (Accepted/In press) In : Journal of Computational Chemistry.

Research output: Contribution to journalArticle

4 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)

Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: Exact formula and its approximate treatment

Kobayashi, M., Kunisada, T., Akama, T., Sakura, D. & Nakai, H., 2011 Jan 21, In : Journal of Chemical Physics. 134, 3, 034105.

Research output: Contribution to journalArticle

37 Citations (Scopus)
4 Citations (Scopus)

Relativistic effect on enthalpy of formation for transition-metal complexes

Nakajima, Y., Seino, J. & Nakai, H., 2017 Apr 1, In : Chemical Physics Letters. 673, p. 24-29 6 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Relativistic frozen core potential scheme with relaxation of core electrons

Nakajima, Y., Seino, J., Hayami, M. & Nakai, H., 2016 Oct 16, In : Chemical Physics Letters. 663, p. 97-103 7 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Reversible Sodium Metal Electrodes: Is Fluorine an Essential Interphasial Component?

Doi, K., Yamada, Y., Okoshi, M., Ono, J., Chou, C. P., Nakai, H. & Yamada, A., 2019 Jan 1, In : Angewandte Chemie - International Edition.

Research output: Contribution to journalArticle

Open Access
7 Citations (Scopus)

Revisiting the extrapolation of correlation energies to complete basis set limit

Okoshi, M., Atsumi, T. & Nakai, H., 2015 May 30, In : Journal of Computational Chemistry. 36, 14, p. 1075-1082 8 p.

Research output: Contribution to journalArticle

20 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

64 Citations (Scopus)
32 Citations (Scopus)
14 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)

Self-consistent field treatment and analytical energy gradient of local response dispersion method

Ikabata, Y., Sato, T. & Nakai, H., 2013 Feb 5, In : International Journal of Quantum Chemistry. 113, 3, p. 257-262 6 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves

Seino, J., Kageyama, R., Fujinami, M., Ikabata, Y. & Nakai, H., 2019 Nov 1, In : Chemical Physics Letters. 734, 136732.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

Seino, J., Kageyama, R., Fujinami, M., Ikabata, Y. & Nakai, H., 2018 Jun 28, In : Journal of Chemical Physics. 148, 24, 241705.

Research output: Contribution to journalArticle

20 Citations (Scopus)