Hiromi Nakai

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, (Accepted/In press) ： : ACS Omega.

研究成果: Article

公開

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 5 14, ： : Journal of Physical Chemistry C. 124, 19, p. 10462-10469 8 p.

研究成果: Article

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 12 1, ： : Nature communications. 11, 1, 843.

研究成果: Article

公開

5 引用（Scopus）

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

Sakti, A. W., Chou, C. P. & Nakai, H., 2020 3 31, ： : ACS Omega. 5, 12, p. 6862-6871 10 p.

研究成果: Article

公開

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

Yoshikawa, T., Doi, T. & Nakai, H., 2020 6 28, ： : Journal of Chemical Physics. 152, 24, 244111.

研究成果: Article

Heteroatom doping effects on interaction of H₂O and CeO₂ (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion

Murakami, K., Ogo, S., Ishikawa, A., Takeno, Y., Higo, T., Tsuneki, H., Nakai, H. & Sekine, Y., 2020 1 7, ： : Journal of Chemical Physics. 152, 1, 014707.

研究成果: Article

公開

2 引用（Scopus）

Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations

Nishimura, Y. & Nakai, H., 2020 7 15, ： : Journal of Computational Chemistry. 41, 19, p. 1759-1772 14 p.

研究成果: Article

Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method

Yoshikawa, T., Yoshihara, J. & Nakai, H., 2020 1 14, ： : Journal of Chemical Physics. 152, 2, 024102.

研究成果: Article

1 引用（Scopus）

Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

Komoto, N., Yoshikawa, T., Nishimura, Y. & Nakai, H., 2020 4 14, ： : Journal of chemical theory and computation. 16, 4, p. 2369-2378 10 p.

研究成果: Article

3 引用（Scopus）

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

Uratani, H. & Nakai, H., 2020 6 14, ： : The Journal of Chemical Physics. 152, 22, 1 p.

研究成果: Article

Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential

Fujinami, M., Kageyama, R., Seino, J., Ikabata, Y. & Nakai, H., 2020 6, ： : Chemical Physics Letters. 748, 137358.

研究成果: Article

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

Maier, T. M., Ikabata, Y. & Nakai, H., 2020 6 7, ： : The Journal of Chemical Physics. 152, 21, 1 p.

研究成果: Article

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

Uratani, H., Nakai, H., Nakai, H. & Nakai, H., 2020 6 4, ： : Journal of Physical Chemistry Letters. 11, 11, p. 4448-4455 8 p.

研究成果: Article

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 6 15, ： : Journal of Computational Chemistry. 41, 16, p. 1538-1548 11 p.

研究成果: Article

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 7 1, ： : Catalysis Today. 351, p. 119-124 6 p.

研究成果: Article

2 引用（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 4 14, ： : Journal of Chemical Physics. 152, 14, 144108.

研究成果: Article

1 引用（Scopus）

Weighted histogram analysis method for multiple short-time metadynamics simulations

Ono, J. & Nakai, H., 2020 7 16, ： : Chemical Physics Letters. 751, 137384.

研究成果: Article

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

Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations

Nishimura, Y. & Nakai, H., 2019 6 5, ： : Journal of Computational Chemistry. 40, 15, p. 1538-1549 12 p.

研究成果: Article

11 引用（Scopus）

Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method

Komoto, N., Yoshikawa, T., Ono, J., Nishimura, Y. & Nakai, H., 2019 1 1, ： : Journal of Chemical Theory and Computation.

研究成果: Article

5 引用（Scopus）

Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method

Maier, T. M., Ikabata, Y. & Nakai, H., 2019 9 10, ： : Journal of chemical theory and computation. 15, 9, p. 4745-4763 19 p.

研究成果: Article

5 引用（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 4 28, ： : Journal of Chemical Physics. 150, 16, 164104.

研究成果: Article

公開

1 引用（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 6 16, ： : Chemical Physics Letters. 725, p. 18-23 6 p.

研究成果: Article

4 引用（Scopus）

First-principle study of the oxidation mechanism of formaldehyde and hypophosphite for copper and nickel electroless deposition process

Onabuta, Y., Kunimoto, M., Nakai, H. & Homma, T., 2019 6 1, ： : Electrochimica Acta. 307, p. 536-542 7 p.

研究成果: Article

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）

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 12 5, ： : Journal of Computational Chemistry. 40, 31, p. 2778-2786 9 p.

研究成果: Article

3 引用（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 7 14, ： : Journal of Chemical Physics. 151, 2, 024104.

研究成果: Article

公開

4 引用（Scopus）

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

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

研究成果: Article

4 引用（Scopus）

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

Maier, T. M., Ikabata, Y. & Nakai, H., 2019 11 7, ： : Journal of Chemical Physics. 151, 17, 174114.

研究成果: Article

公開

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

10 引用（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 11 1, ： : Chemical Physics Letters. 734, 136732.

研究成果: Article

3 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 10 1, ： : Angewandte Chemie - International Edition. 58, 40, p. 14202-14207 6 p.

研究成果: Article

11 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）

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 1 1, ： : Chemistry Letters. 48, 8, p. 961-964 4 p.

研究成果: Article

2 引用（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 1 1, ： : Journal of Catalysis. 357, p. 213-222 10 p.

研究成果: Article

19 引用（Scopus）

Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice I_h, Ice I_c, Ice III, and Melted Ice VI Phases

Sakti, A. W., Nishimura, Y., Chou, C. P. & Nakai, H., 2018 1 11, ： : Journal of Physical Chemistry A. 122, 1, p. 33-40 8 p.

研究成果: Article

7 引用（Scopus）

Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum

Hayami, M., Seino, J. & Nakai, H., 2018 1 1, (Accepted/In press) ： : International Journal of Quantum Chemistry.

研究成果: Article

2 引用（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 1 1, (Accepted/In press) ： : Chemical Record.

研究成果: Article

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

9 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

2 引用（Scopus）

Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant

Hayami, M., Seino, J. & Nakai, H., 2018 3 21, ： : Journal of Chemical Physics. 148, 11, 114109.

研究成果: Article

3 引用（Scopus）

Parallel implementation of efficient charge–charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations

Nishimura, Y. & Nakai, H., 2018 1 15, ： : Journal of Computational Chemistry. 39, 2, p. 105-116 12 p.

研究成果: Article

16 引用（Scopus）

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

Tarumi, M. & Nakai, H., 2018 5 16, ： : Chemical Physics Letters. 700, p. 149-155 7 p.

研究成果: Article

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）

Rigorous pK_a Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations

Sakti, A. W., Nishimura, Y. & Nakai, H., 2018 1 9, ： : Journal of Chemical Theory and Computation. 14, 1, p. 351-356 6 p.

研究成果: Article

15 引用（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 6 28, ： : Journal of Chemical Physics. 148, 24, 241705.

研究成果: Article

21 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

13 引用（Scopus）

Spectroscopic and Computational Analyses of Liquid-Liquid Interfacial Reaction Mechanism of Boric Acid Esterification with 2,2,4-Trimethyl-1,3-pentanediol in Boron Extraction Processes

Kunimoto, M., Bothe, D., Tamura, R., Oyanagi, T., Fukunaka, Y., Nakai, H. & Homma, T., 2018 5 17, ： : Journal of Physical Chemistry C. 122, 19, p. 10423-10429 7 p.

研究成果: Article

1 引用（Scopus）

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

Okoshi, M., Chou, C. P. & Nakai, H., 2018 3 8, ： : Journal of Physical Chemistry B. 122, 9, p. 2600-2609 10 p.

研究成果: Article

16 引用（Scopus）

中井 浩巳

中井浩巳