Hiromi Nakai

发表

Dynamic hetero-metallic bondings visualized by sequential atom imaging

T. Imaoka, Chinami Takashima, Kimihisa Yamamoto, 2022, Nature Communications.

Quantum Algorithm of the Divide-and-Conquer Unitary Coupled Cluster Method with a Variational Quantum Eigensolver.

Takeshi Yoshikawa, Hiromi Nakai, Tomoya Takanashi, 2022, Journal of chemical theory and computation.

Experimental and Theoretical Evidence for Relativistic Catalytic Activity in C-H Activation of N-Phenylbenzamide Using a Cationic Iridium Complex.

Yasuhiro Ikabata, T. Shibata, Chinami Takashima, 2022, The journal of physical chemistry. A.

Divide-and-Conquer Linear-Scaling Quantum Chemical Computations.

Masato Kobayashi, Junji Seino, Yasuhiro Ikabata, 2023, The journal of physical chemistry. A.

Scalable Ehrenfest Molecular Dynamics Exploiting the Locality of Density-Functional Tight-Binding Hamiltonian.

H. Uratani, Hiromi Nakai, 2021, Journal of chemical theory and computation.

Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals

Y. Morita, Yasuhiro Ikabata, A. Ueda, 2017, npj Quantum Materials.

Nanoscale and Real-Time Nuclear-Electronic Dynamics Simulation Study of Charge Transfer at the Donor-Acceptor Interface in Organic Photovoltaics.

H. Uratani, Hiromi Nakai, 2023, The journal of physical chemistry letters.

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

Yuki Yamada, A. Yamada, Chien‐Pin Chou, 2019, Angewandte Chemie.

Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes.

Hiromi Nakai, Yoshifumi Nishimura, 2023, The Journal of chemical physics.

Cover Image, Volume 10, Issue 1

Hiromi Nakai, A. Sakti, Yoshifumi Nishimura, 2018, WIREs Computational Molecular Science.

Unveiling controlling factors of the S0/S1 minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theory.

Yasuhiro Ikabata, K. Sakata, Hiromi Nakai, 2023, The Journal of chemical physics.

Quantum mechanical assessment on the optical properties of capsanthin conformers

H. Alatas, Faozan Ahmad, Permono Adi Putro, 2023, J. Comput. Chem..

Range Separation Method for Density Functional Theory Based on Two-Electron Infinite-Order Two-Component Hamiltonian.

Chinami Takashima, Hiromi Nakai, 2024, Journal of Chemical Theory and Computation.

Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations.

Hiromi Nakai, Yoshifumi Nishimura, 2023, The Journal of chemical physics.