• 5447 引用
  • 37 h指数
1990 …2019

Research output per year

Pureに変更を加えた場合、すぐここに表示されます。

研究成果

2019

Bond Energy Density Analysis Combined with Informatics Technique

Nakai, H., Seino, J. & Nakamura, K., 2019 9 12, : : The journal of physical chemistry. A. 123, 36, p. 7777-7784 8 p.

研究成果: Article

9 引用 (Scopus)
5 引用 (Scopus)
5 引用 (Scopus)
公開
1 引用 (Scopus)
3 引用 (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 8 14, : : Journal of Chemical Physics. 151, 6, 064708.

研究成果: Article

公開
3 引用 (Scopus)
2 引用 (Scopus)
公開
3 引用 (Scopus)
1 引用 (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 1 1, : : Angewandte Chemie - International Edition.

研究成果: Article

公開
7 引用 (Scopus)
2 引用 (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 1 1, (Accepted/In press) : : Angewandte Chemie - International Edition.

研究成果: Article

7 引用 (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 8 1, : : Surface Science. 686, p. 58-62 5 p.

研究成果: Article

1 引用 (Scopus)
1 引用 (Scopus)
2018
18 引用 (Scopus)
7 引用 (Scopus)
2 引用 (Scopus)
1 引用 (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 2 1, : : Journal of Physical Chemistry C. 122, 4, p. 2089-2096 8 p.

研究成果: Article

8 引用 (Scopus)

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

Yoshikawa, T. & Nakai, H., 2018 11 16, : : Chemical Physics Letters. 712, p. 184-189 6 p.

研究成果: Article

1 引用 (Scopus)
3 引用 (Scopus)
1 引用 (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 5 14, : : Journal of Chemical Physics. 148, 18, 184110.

研究成果: Article

4 引用 (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 1 1, (Accepted/In press) : : Journal of Computational Chemistry.

研究成果: Article

4 引用 (Scopus)
14 引用 (Scopus)
20 引用 (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 1 1, : : Chemical Science. 9, 15, p. 3803-3819 17 p.

研究成果: Article

12 引用 (Scopus)
1 引用 (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 1 1, (Accepted/In press) : : Catalysis Today.

研究成果: Article

2 引用 (Scopus)
15 引用 (Scopus)
5 引用 (Scopus)
3 引用 (Scopus)
2017

A Linear-Scaling Divide-and-Conquer Quantum Chemical Method for Open-Shell Systems and Excited States

Yoshikawa, T. & Nakai, H., 2017 6 21, Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. wiley, p. 297-321 25 p.

研究成果: Chapter

3 引用 (Scopus)
6 引用 (Scopus)
1 引用 (Scopus)
7 引用 (Scopus)
9 引用 (Scopus)
4 引用 (Scopus)
1 引用 (Scopus)
18 引用 (Scopus)
18 引用 (Scopus)
4 引用 (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, : : Chemical Science. 8, 8, p. 5434-5439 6 p.

研究成果: Article

26 引用 (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 12 1, : : npj Quantum Materials. 2, 1, 33.

研究成果: Article

8 引用 (Scopus)
14 引用 (Scopus)
4 引用 (Scopus)
2 引用 (Scopus)