• 5618 Citations
  • 37 h-Index
1990 …2020

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2020

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 Mar 31, In : ACS Omega. 5, 12, p. 6846-6851 6 p.

Research output: Contribution to journalArticle

Open Access

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

1 Citation (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
6 Citations (Scopus)

Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3Surface

Sakti, A. W., Chou, C. P. & Nakai, H., 2020 Mar 31, In : ACS Omega. 5, 12, p. 6862-6871 10 p.

Research output: Contribution to journalArticle

Open Access

Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems

Yoshikawa, T., Doi, T. & Nakai, H., 2020 Jun 28, In : Journal of Chemical Physics. 152, 24, 244111.

Research output: Contribution to journalArticle

Open Access
3 Citations (Scopus)
1 Citation (Scopus)
5 Citations (Scopus)

Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations

Uratani, H. & Nakai, H., 2020 Jun 14, In : The Journal of Chemical Physics. 152, 22, 1 p.

Research output: Contribution to journalArticle

Relativistic local hybrid functionals and their impact on 1s core orbital energies

Maier, T. M., Ikabata, Y. & Nakai, H., 2020 Jun 7, In : The Journal of Chemical Physics. 152, 21, 1 p.

Research output: Contribution to journalArticle

Simulating the Coupled Structural-Electronic Dynamics of Photoexcited Lead Iodide Perovskites

Uratani, H., Nakai, H., Nakai, H. & Nakai, H., 2020 Jun 4, In : Journal of Physical Chemistry Letters. 11, 11, p. 4448-4455 8 p.

Research output: Contribution to journalArticle

Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications

Inamori, M., Yoshikawa, T., Ikabata, Y., Nishimura, Y. & Nakai, H., 2020 Jun 15, In : Journal of Computational Chemistry. 41, 16, p. 1538-1548 11 p.

Research output: Contribution to journalArticle

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., 2020 Jul 1, In : Catalysis Today. 351, p. 119-124 6 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method

Inamori, M., Ikabata, Y., Yoshikawa, T. & Nakai, H., 2020 Apr 14, In : Journal of Chemical Physics. 152, 14, 144108.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Weighted histogram analysis method for multiple short-time metadynamics simulations

Ono, J. & Nakai, H., 2020 Jul 16, In : Chemical Physics Letters. 751, 137384.

Research output: Contribution to journalArticle

2019

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

1 Citation (Scopus)
11 Citations (Scopus)
5 Citations (Scopus)
5 Citations (Scopus)

Extension and acceleration of relativistic density functional theory based on transformed density operator

Ikabata, Y., Oyama, T., Hayami, M., Seino, J. & Nakai, H., 2019 Apr 28, In : Journal of Chemical Physics. 150, 16, 164104.

Research output: Contribution to journalArticle

Open Access
1 Citation (Scopus)

Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems

Yoshikawa, T., Doi, T. & Nakai, H., 2019 Jun 16, In : Chemical Physics Letters. 725, p. 18-23 6 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Governing factors of supports of ammonia synthesis in an electric field found using density functional theory

Murakami, K., Tanaka, Y., Hayashi, S., Sakai, R., Hisai, Y., Mizutani, Y., Ishikawa, A., Higo, T., Ogo, S., Seo, J. G., Tsuneki, H., Nakai, H. & Sekine, Y., 2019 Aug 14, In : Journal of Chemical Physics. 151, 6, 064708.

Research output: Contribution to journalArticle

Open Access
3 Citations (Scopus)

GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding

Yoshikawa, T., Komoto, N., Nishimura, Y. & Nakai, H., 2019 Dec 5, In : Journal of Computational Chemistry. 40, 31, p. 2778-2786 9 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

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
5 Citations (Scopus)

Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite

Uratani, H., Chou, C. P. & Nakai, H., 2019, In : Physical Chemistry Chemical Physics. 22, 1, p. 97-106 10 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory

Maier, T. M., Ikabata, Y. & Nakai, H., 2019 Nov 7, In : Journal of Chemical Physics. 151, 17, 174114.

Research output: Contribution to journalArticle

Open Access

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
14 Citations (Scopus)
5 Citations (Scopus)

Sodium- and Potassium-Hydrate Melts Containing Asymmetric Imide Anions for High-Voltage Aqueous Batteries

Zheng, Q., Miura, S., Miyazaki, K., Ko, S., Watanabe, E., Okoshi, M., Chou, C. P., Nishimura, Y., Nakai, H., Kamiya, T., Honda, T., Akikusa, J., Yamada, Y. & Yamada, A., 2019 Oct 1, In : Angewandte Chemie - International Edition. 58, 40, p. 14202-14207 6 p.

Research output: Contribution to journalArticle

16 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)

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

4 Citations (Scopus)
2018

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

20 Citations (Scopus)
7 Citations (Scopus)
2 Citations (Scopus)

Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-ion Battery

Chou, C. P., Sakti, A. W., Nishimura, Y. & Nakai, H., 2018 Jan 1, (Accepted/In press) In : Chemical Record.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field

Ogo, S., Nakatsubo, H., Iwasaki, K., Sato, A., Murakami, K., Yabe, T., Ishikawa, A., Nakai, H. & Sekine, Y., 2018 Feb 1, In : Journal of Physical Chemistry C. 122, 4, p. 2089-2096 8 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Fractional-occupation-number based divide-and-conquer coupled-cluster theory

Yoshikawa, T. & Nakai, H., 2018 Nov 16, In : Chemical Physics Letters. 712, p. 184-189 6 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
3 Citations (Scopus)
16 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)

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 Oct 15, In : Journal of Computational Chemistry. 39, 27, p. 2333-2344 12 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
15 Citations (Scopus)
25 Citations (Scopus)

Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume

Krstic, P. S., Han, L., Irle, S. & Nakai, H., 2018 Jan 1, In : Chemical Science. 9, 15, p. 3803-3819 17 p.

Research output: Contribution to journalArticle

13 Citations (Scopus)
1 Citation (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

18 Citations (Scopus)