Hiromi Nakai

ResearcherID Researcher Name Resolver ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 53

Top Topics

Electron Transfer

High Efficiency

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

The Journal of chemical physics

Journal of computational chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Chinami Takashima, Hiromi Nakai
Range Separation Method for Density Functional Theory Based on Two-Electron Infinite-Order Two-Component Hamiltonian. Journal of chemical theory and computation 20 (2) (2024)
Hiroshi Sampei, Hiromu Akiyama, Koki Saegusa, Masahiro Yamaguchi, Shuhei Ogo, Hiromi Nakai, Tadaharu Ueda, Yasushi Sekine
Factors governing the protonation of Keggin-type polyoxometalates: influence of the core structure in clusters. Dalton transactions (Cambridge, England : 2003) 53 (20) (2024)
Shota Ohno, Hiroki Uratani, Hiromi Nakai
Implementation of Nonadiabatic Molecular Dynamics for Intersystem Crossing Based on a Time-Dependent Density-Functional Tight-Binding Method. The journal of physical chemistry. A 128 (29) (2024)
Hiroshi Sampei, Hiromu Akiyama, Koki Saegusa, Masahiro Yamaguchi, Shuhei Ogo, Hiromi Nakai, Tadaharu Ueda, Yasushi Sekine
Factors governing the protonation of Keggin-type polyoxometalates: influence of the core structure in clusters. Dalton transactions (Cambridge, England : 2003) (2024)
Chinami Takashima, Hiromi Nakai
Range Separation Method for Density Functional Theory Based on Two-Electron Infinite-Order Two-Component Hamiltonian. Journal of chemical theory and computation (2024)
Shota Ohno, Hiroki Uratani, Hiromi Nakai
Implementation of Nonadiabatic Molecular Dynamics for Intersystem Crossing Based on a Time-Dependent Density-Functional Tight-Binding Method. The journal of physical chemistry. A 128 (29) (2024)
Shota Ohno, Hiroki Uratani, Hiromi Nakai
Implementation of Nonadiabatic Molecular Dynamics for Intersystem Crossing Based on a Time-Dependent Density-Functional Tight-Binding Method. The journal of physical chemistry. A (2024)
Hiromi Nakai, Masato Kobayashi, Takeshi Yoshikawa, Junji Seino, Yasuhiro Ikabata, Yoshifumi Nishimura
Divide-and-Conquer Linear-Scaling Quantum Chemical Computations. The journal of physical chemistry. A 127 (3) (2023)
Takeshi Yoshikawa, Yasuhiro Ikabata, Hiromi Nakai, Kentaro Ogawa, Ken Sakata
Unveiling controlling factors of the S0/S1 minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theory. The Journal of chemical physics 158 (20) (2023)
Permono Adi Putro, Aditya Wibawa Sakti, Faozan Ahmad, Hiromi Nakai, Husin Alatas
Quantum mechanical assessment on the optical properties of capsanthin conformers. Journal of computational chemistry (2023)
Yoshifumi Nishimura, Hiromi Nakai
Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations. The Journal of chemical physics 158 (5) (2023)
Hiroki Uratani, Hiromi Nakai
Nanoscale and Real-Time Nuclear-Electronic Dynamics Simulation Study of Charge Transfer at the Donor-Acceptor Interface in Organic Photovoltaics. The journal of physical chemistry letters (2023)
Hiroki Uratani, Hiromi Nakai
Nanoscale and Real-Time Nuclear-Electronic Dynamics Simulation Study of Charge Transfer at the Donor-Acceptor Interface in Organic Photovoltaics. The journal of physical chemistry letters 14 (9) (2023)
Yoshifumi Nishimura, Hiromi Nakai
Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes. The Journal of chemical physics 158 (16) (2023)
Hiromi Nakai, Masato Kobayashi, Takeshi Yoshikawa, Junji Seino, Yasuhiro Ikabata, Yoshifumi Nishimura
Divide-and-Conquer Linear-Scaling Quantum Chemical Computations. The journal of physical chemistry. A (2023)
Takeshi Yoshikawa, Tomoya Takanashi, Hiromi Nakai
Quantum Algorithm of the Divide-and-Conquer Unitary Coupled Cluster Method with a Variational Quantum Eigensolver. Journal of chemical theory and computation 18 (9) (2022)
Chinami Takashima, Hisaki Kurita, Hideaki Takano, Yasuhiro Ikabata, Takanori Shibata, Hiromi Nakai
Experimental and Theoretical Evidence for Relativistic Catalytic Activity in C-H Activation of N -Phenylbenzamide Using a Cationic Iridium Complex. The journal of physical chemistry. A 126 (42) (2022)
Junichi Ono, Chika Okada, Hiromi Nakai
Hydroxide Ion Mechanism for Long-Range Proton Pumping in the Third Proton Transfer of Bacteriorhodopsin. Chemphyschem : a European journal of chemical physics and physical chemistry 23 (22) (2022)
Minori Inazu, Yuji Akada, Takane Imaoka, Yoko Hayashi, Chinami Takashima, Hiromi Nakai, Kimihisa Yamamoto
Dynamic hetero-metallic bondings visualized by sequential atom imaging. Nature communications 13 (1) (2022)
Junki Kashida, Yoshiaki Shoji, Yasuhiro Ikabata, Hideo Taka, Hayato Sakai, Taku Hasobe, Hiromi Nakai, Takanori Fukushima
An Air- and Water-Stable B4 N4 -Heteropentalene Serving as a Host Material for a Phosphorescent OLED. Angewandte Chemie (International ed. in English) 60 (44) (2021)
Yoshiaki Shoji, Yasuhiro Ikabata, Ivan Ryzhii, Rabia Ayub, Ouissam El Bakouri, Taiga Sato, Qi Wang, Tomoaki Miura, Buddhika S B Karunathilaka, Youichi Tsuchiya, Chihaya Adachi, Henrik Ottosson, Hiromi Nakai, Tadaaki Ikoma, Takanori Fukushima
An Element-Substituted Cyclobutadiene Exhibiting High-Energy Blue Phosphorescence. Angewandte Chemie (International ed. in English) 60 (40) (2021)
Yuta Tanaka, Kota Murakami, Sae Doi, Kazuharu Ito, Koki Saegusa, Yuta Mizutani, Sasuga Hayashi, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine
Effects of A-site composition of perovskite (Sr 1- x Ba x ZrO 3 ) oxides on H atom adsorption, migration, and reaction. RSC advances 11 (13) (2021)
Hiromi Nakai, Toshiaki Takemura, Junichi Ono, Yoshifumi Nishimura
Quantum-Mechanical Molecular Dynamics Simulations on Secondary Proton Transfer in Bacteriorhodopsin Using Realistic Models. The journal of physical chemistry. B 125 (39) (2021)
Hiroki Uratani, Hiromi Nakai
Scalable Ehrenfest Molecular Dynamics Exploiting the Locality of Density-Functional Tight-Binding Hamiltonian. Journal of chemical theory and computation (2021)
Yoshiaki Shoji, Naoki Tanaka, Yasuhiro Ikabata, Hayato Sakai, Taku Hasobe, Norbert Koch, Hiromi Nakai, Takanori Fukushima
Tetraaryldiborane(4) Can Emit Dual Fluorescence Responding to the Structural Change around the B-B Bond. Angewandte Chemie (International ed. in English) (2021)
Hiroki Uratani, Takeshi Yoshikawa, Hiromi Nakai
Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding. Journal of chemical theory and computation 17 (3) (2021)
Yoshifumi Nishimura, Hiromi Nakai
Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations. Journal of computational chemistry 41 (19) (2020)
Ken-Ichi Otake, Kazuya Otsubo, Tokutaro Komatsu, Shun Dekura, Jared M Taylor, Ryuichi Ikeda, Kunihisa Sugimoto, Akihiko Fujiwara, Chien-Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai, Hiroshi Kitagawa
Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube. Nature communications 11 (1) (2020)
Kota Murakami, Shuhei Ogo, Atsushi Ishikawa, Yuna Takeno, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine
Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion. The Journal of chemical physics 152 (1) (2020)
Junichi Ono, Minori Imai, Yoshifumi Nishimura, Hiromi Nakai
Hydroxide Ion Carrier for Proton Pumps in Bacteriorhodopsin: Primary Proton Transfer. The journal of physical chemistry. B 124 (39) (2020)
Mayu Inamori, Takeshi Yoshikawa, Yasuhiro Ikabata, Yoshifumi Nishimura, Hiromi Nakai
Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications. Journal of computational chemistry 41 (16) (2020)
Hiroki Uratani, Hiromi Nakai
Simulating the Coupled Structural-Electronic Dynamics of Photoexcited Lead Iodide Perovskites. The journal of physical chemistry letters 11 (11) (2020)
Takeshi Yoshikawa, Takeshi Yoshikawa, Hiromi Nakai
Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method. The Journal of chemical physics 152 (2) (2020)
Hiroki Uratani, Toshiki Morioka, Takeshi Yoshikawa, Hiromi Nakai
Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings. Journal of chemical theory and computation 16 (12) (2020)
Nana Komoto, Takeshi Yoshikawa, Yoshifumi Nishimura, Hiromi Nakai
Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method. Journal of chemical theory and computation 16 (4) (2020)
Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Yoshifumi Nishimura, Hiromi Nakai
Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method. Journal of chemical theory and computation 15 (3) (2019)
Takeshi Yoshikawa, Nana Komoto, Yoshifumi Nishimura, Hiromi Nakai
GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding. Journal of computational chemistry 40 (31) (2019)
Kyosuke Doi, Yuki Yamada, Masaki Okoshi, Junichi Ono, Chien-Pin Chou, Hiromi Nakai, Atsuo Yamada
Reversible Sodium Metal Electrodes: Is Fluorine an Essential Interphasial Component? Angewandte Chemie (International ed. in English) 58 (24) (2019)
Yoshifumi Nishimura, Hiromi Nakai
Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations. Journal of computational chemistry 40 (15) (2019)
Toni M Maier, Yasuhiro Ikabata, Hiromi Nakai
Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method. Journal of chemical theory and computation 15 (9) (2019)
Qi-Feng Zheng, Shota Miura, Kasumi Miyazaki, Seongjae Ko, Eriko Watanabe, Masaki Okoshi, Chien-Pin Chou, Yoshifumi Nishimura, Hiromi Nakai, Takeshi Kamiya, Tsunetoshi Honda, Jun Akikusa, Yuki Yamada, Atsuo Yamada
Sodium- and Potassium-Hydrate Melts Containing Asymmetric Imide Anions for High-Voltage Aqueous Batteries. Angewandte Chemie (International ed. in English) 58 (40) (2019)
Hiromi Nakai, Junji Seino, Kairi Nakamura
Bond Energy Density Analysis Combined with Informatics Technique. The journal of physical chemistry. A 123 (36) (2019)
Toni M Maier, Yasuhiro Ikabata, Hiromi Nakai
Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory. The Journal of chemical physics 151 (17) (2019)
Predrag S Krstic, Longtao Han, Stephan Irle, Hiromi Nakai
Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume. Chemical science 9 (15) (2018)
Hiromi Nakai, Takeshi Yoshikawa
Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level. The Journal of chemical physics 146 (12) (2018)
Hiromi Nakai, Mayu Inamori, Yasuhiro Ikabata, Qi Wang
Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study. The journal of physical chemistry. A 122 (45) (2018)
Masaki Okoshi, Chien-Pin Chou, Hiromi Nakai
Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries. The journal of physical chemistry. B 122 (9) (2018)
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai
Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water. The journal of physical chemistry. B 121 (6) (2017)
Masahiko Nakano, Takeshi Yoshikawa, So Hirata, Junji Seino, Hiromi Nakai
Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions. Journal of computational chemistry 38 (29) (2017)
Yoshifumi Nishimura, Hiromi Nakai
Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations. Journal of computational chemistry 39 (2) (2017)
Yoshiaki Shoji, Yasuhiro Ikabata, Qi Wang, Daisuke Nemoto, Atsushi Sakamoto, Naoki Tanaka, Junji Seino, Hiromi Nakai, Takanori Fukushima
Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules. Journal of the American Chemical Society 139 (7) (2017)
Aditya Wibawa Sakti, Yoshifumi Nishimura, Chien-Pin Chou, Hiromi Nakai
Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases. The journal of physical chemistry. A 122 (1) (2017)
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai
Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations. Journal of chemical theory and computation 14 (1) (2017)