• 5447 Citations
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1990 …2019

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Article

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)

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)
46 Citations (Scopus)
26 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)

Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and discrete variables

Fujinami, M., Seino, J., Nukazawa, T., Ishida, S., Iwamoto, T. & Nakai, H., 2019 Jan 1, In : Chemistry Letters. 48, 8, p. 961-964 4 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
20 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)

Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study

Nakai, H., Inamori, M., Ikabata, Y. & Wang, Q., 2018 Jan 1, (Accepted/In press) In : Journal of Physical Chemistry A.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules

Shoji, Y., Ikabata, Y., Wang, Q., Nemoto, D., Sakamoto, A., Tanaka, N., Seino, J., Nakai, H. & Fukushima, T., 2017 Feb 22, In : Journal of the American Chemical Society. 139, 7, p. 2728-2733 6 p.

Research output: Contribution to journalArticle

89 Citations (Scopus)

Unusual energy balance between atoms in postperovskite MgSiO3

Hirate, H., Sawai, H., Saito, Y., Yukawa, H., Morinaga, M. & Nakai, H., 2010 Oct 1, In : Journal of the American Ceramic Society. 93, 10, p. 3449-3454 6 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
2 Citations (Scopus)

Two-level hierarchical parallelization of second-order Møller- plesset perturbation calculations in divide-and-conquer method

Katouda, M., Kobayashi, M., Nakai, H. & Nagase, S., 2011 Oct 1, In : Journal of Computational Chemistry. 32, 13, p. 2756-2764 9 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)

Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method

Touma, T., Kobayashi, M. & Nakai, H., 2010 Jan 18, In : Chemical Physics Letters. 485, 1-3, p. 247-252 6 p.

Research output: Contribution to journalArticle

30 Citations (Scopus)
56 Citations (Scopus)
30 Citations (Scopus)
46 Citations (Scopus)

Theoretical study on the thermal and photochemical isomerization reactions of dicyanoacetylene complex of platinum Pt(PH3)2(C4N2)

Nakai, H., Fukada, S. & Nakatsuji, H., 1997 Feb 6, In : Journal of Physical Chemistry A. 101, 6, p. 973-980 8 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Theoretical study on the selective fluorescence of PicoGreen: Binding models and photophysical properties

Okoshi, M., Saparpakorn, P., Takada, Y., Hannongbua, S. & Nakai, H., 2014 Feb 26, In : Bulletin of the Chemical Society of Japan. 87, 2, p. 267-273 7 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Theoretical study on the photostimulated desorption of CO from a Pt surface

Nakatsuji, H., Morita, H., Nakai, H., Murata, Y. & Fukutani, K., 1996 Jan 1, In : Journal of Chemical Physics. 104, 2, p. 714-726 13 p.

Research output: Contribution to journalArticle

32 Citations (Scopus)

Theoretical study on the photochemical decomposition reaction of permanganate ion, MnO4-

Nakai, H., Ohmori, Y. & Nakatsuji, H., 1995 Jan 1, In : Journal of physical chemistry. 99, 21, p. 8550-8555 6 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)

Theoretical study on the methane activation reactions by Pt, Pt+, and Pt- atoms

Hada, M., Nakatsuji, H., Nakai, H., Gyobu, S. & Miki, S., 1993 Apr 30, In : Journal of Molecular Structure: THEOCHEM. 281, 2-3, p. 207-212 6 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Theoretical study on the ground and excited states of the chromate anion CrO42-

Jitsuhiro, S., Nakai, H., Hada, M. & Nakatsuji, H., 1994 Jan 1, In : The Journal of Chemical Physics. 101, 2, p. 1029-1036 8 p.

Research output: Contribution to journalArticle

24 Citations (Scopus)

Theoretical study on the ground and excited states of MnO4 -

Nakai, H., Ohmori, Y. & Nakatsuji, H., 1991 Jan 1, In : Journal of Chemical Physics. 95, 11, p. 8287-8291 5 p.

Research output: Contribution to journalArticle

54 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)

Theoretical study on the electronic spectrum of TcO4-

Hasegawa, J., Toyota, K., Hada, M., Nakai, H. & Nakatsuji, H., 1995 Dec 1, In : Theoretica Chimica Acta. 92, 6, p. 351-359 9 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)
4 Citations (Scopus)
47 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)

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)

Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF6

Morita, H., Nakai, H., Tomasello, P. & Nakatsuji, H., 1998 Jul, In : Bulletin of the Chemical Society of Japan. 69, 7, p. 1893-1899 7 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)
6 Citations (Scopus)
6 Citations (Scopus)

Theoretical Study of Bond-Switching in 1,6-Dihydro-6athia-1,6- diazapentalene (10-S-3) Systems Compared with Corresponding Oxygen Analogues

Atsumi, T., Abe, T., Akiba, K. Y. & Nakai, H., 2010 May 21, In : Bulletin of the Chemical Society of Japan. 83, 5, p. 520-529 10 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Theoretical studies on the catalytic activity of Ag surface for the oxidation of olefins

Nakatsuji, H., Hu, Z. M. & Nakai, H., 1997 Jan 1, In : International Journal of Quantum Chemistry. 65, 5, p. 839-855 17 p.

Research output: Contribution to journalArticle

30 Citations (Scopus)

Theoretical investigation on structural effects of Pt–Mn catalyst on activity and selectivity for methylcyclohexane dehydrogenation

Manabe, S., Yabe, T., Nakano, A., Nagatake, S., Higo, T., Ogo, S., Nakai, H. & Sekine, Y., 2018 Nov 1, In : Chemical Physics Letters. 711, p. 73-76 4 p.

Research output: Contribution to journalArticle

5 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)

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 design of hexacoordinate hypervalent carbon compounds by analyzing substituent effects

Nakai, H., Okoshi, M., Atsumi, T., Kikuchi, Y. & Akiba, K. Y., 2011 May 23, In : Bulletin of the Chemical Society of Japan. 84, 5, p. 505-510 6 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Theoretical analysis on de-solvation of lithium, sodium, and magnesium cations to organic electrolyte solvents

Okoshi, M., Yamad, Y., Yamad, A. & Nakai, H., 2013 Dec 1, In : Journal of the Electrochemical Society. 160, 11, p. A2160-A2165

Research output: Contribution to journalArticle

100 Citations (Scopus)

Theoretical analysis of the oxidation potentials of organic electrolyte solvents

Okoshi, M., Ishikawa, A., Kawamura, Y. & Nakai, H., 2015, In : ECS Electrochemistry Letters. 4, 9, p. A103-A105

Research output: Contribution to journalArticle

4 Citations (Scopus)

Theoretical analysis of the influence of surface defects on the reactivity of hypophosphite ions

Kunimoto, M., Otomo, A., Takahashi, N., Nakai, H. & Homma, T., 2013 Dec 15, In : Electrochimica Acta. 113, p. 785-791 7 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Theoretical analysis of interactions between potassium ions and organic electrolyte solvents: A comparison with lithium, sodium, and magnesium ions

Okoshi, M., Yamada, Y., Komaba, S., Yamada, A. & Nakai, H., 2017 Jan 1, In : Journal of the Electrochemical Society. 164, 2, p. A54-A60

Research output: Contribution to journalArticle

74 Citations (Scopus)

Theoretical analysis of catalytic activity of metal surfaces on reaction of hypophosphite ion

Kunimoto, M., Nakai, H. & Homma, T., 2012 Mar 1, In : Electrochemistry. 80, 3, p. 126-131 6 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries

Okoshi, M., Chou, C. P. & Nakai, H., 2018 Mar 8, In : Journal of Physical Chemistry B. 122, 9, p. 2600-2609 10 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)

Theoretical analysis of adsorption structure of hydrated hypophosphite Ion on Pd (111) surface

Kunimoto, M., Seki, K., Nakai, H. & Homma, T., 2012 Apr 1, In : Electrochemistry. 80, 4, p. 222-225 4 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

The important role of N2H formation energy for low-temperature ammonia synthesis in an electric field

Murakami, K., Tanaka, Y., Sakai, R., Toko, K., Ito, K., Ishikawa, A., Higo, T., Yabe, T., Ogo, S., Ikeda, M., Tsuneki, H., Nakai, H. & Sekine, Y., 2018 Jan 1, (Accepted/In press) In : Catalysis Today.

Research output: Contribution to journalArticle

2 Citations (Scopus)
6 Citations (Scopus)

Temperature- and pressure-dependent adsorption configuration of NO molecules on Rh(111) surface: A theoretical study

Hirai, T., Okoshi, M., Ishikawa, A. & Nakai, H., 2019 Aug 1, In : Surface Science. 686, p. 58-62 5 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)