• 5482 Citations
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1990 …2020

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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

9 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

3 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

2 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
3 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
10 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

3 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 Jan 1, (Accepted/In press) In : Angewandte Chemie - International Edition.

Research output: Contribution to journalArticle

10 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

1 Citation (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

18 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

9 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

1 Citation (Scopus)
3 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 Jan 1, (Accepted/In press) In : Journal of Computational Chemistry.

Research output: Contribution to journalArticle

4 Citations (Scopus)
15 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)

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)

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)

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 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)

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

4 Citations (Scopus)
2017

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)

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)

Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters

Deushi, F., Ishikawa, A. & Nakai, H., 2017 Jul 20, In : Journal of Physical Chemistry C. 121, 28, p. 15272-15281 10 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)
9 Citations (Scopus)
4 Citations (Scopus)
1 Citation (Scopus)
18 Citations (Scopus)

Divide-and-conquer-type density-functional tight-binding simulations of hydroxide ion diffusion in bulk water

Sakti, A. W., Nishimura, Y. & Nakai, H., 2017 Jan 23, In : Journal of Physical Chemistry B. 121, 6, p. 1362-1371 10 p.

Research output: Contribution to journalArticle

18 Citations (Scopus)

Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems

Nakai, H., Yoshikawa, T. & Nonaka, Y., 2017 Jan 5, In : Journal of Computational Chemistry. 38, 1, p. 7-14 8 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Electrocatalytic synthesis of ammonia by surface proton hopping

Manabe, R., Nakatsubo, H., Gondo, A., Murakami, K., Ogo, S., Tsuneki, H., Ikeda, M., Ishikawa, A., Nakai, H. & Sekine, Y., 2017, In : Chemical Science. 8, 8, p. 5434-5439 6 p.

Research output: Contribution to journalArticle

27 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)
14 Citations (Scopus)
5 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)

Systematic investigation of the thermodynamic properties of amine solvents for CO2 chemical absorption using the cluster-continuum model

Teranishi, K., Ishikawa, A., Sato, H. & Nakai, H., 2017, In : Bulletin of the Chemical Society of Japan. 90, 4, p. 451-460 10 p.

Research output: Contribution to journalArticle

6 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

76 Citations (Scopus)
2 Citations (Scopus)