Hiromi Nakai

Japan

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Articles (20)

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2025

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2025

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2025

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2025

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2024

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2023

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2023

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2023

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2023

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2023

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2023

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2023

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2022

Collaborators (6)

Ken Sakata

Professor

Toho University

JAPAN

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Aditya Wibawa Sakti

Associate Professor

Waseda University

JAPAN

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Takeshi Yoshikawa

Toho University

JAPAN

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Hiroki Uratani

Program-Specific Assistant Professor

Kyoto University

JAPAN

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Yasuhiro Ikabata

Associate Professor

Toyohashi University of Technology

JAPAN

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Yoshifumi Nishimura

Waseda University

JAPAN

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Hiromi Nakai

Research Interests

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Articles (20)

Extension of Composite Method and Machine‐Learned Electron Correlation Model to Fourth‐Period Elements

Large‐Scale Calculations by Integrating the Fragmentation Approach With Neural Network Potentials

High-accuracy thermodynamic calculations for lignocellulosic biomass molecules using re-optimized composite methods

Role of picture change correction in relativistic density functional theory: an analogy with coupled cluster theory

Parallelization of Two-Electron Integrals in Spin-Free Infinite-Order Two-Component Hamiltonian

Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution

Excitation configuration analysis for divide-and-conquer excited-state calculation method using dynamical polarizability

Application and integration of computer vision technologies for automated recognition and recording of chemical experiments

Implementation of Nonadiabatic Molecular Dynamics for Intersystem Crossing Based on a Time-Dependent Density-Functional Tight-Binding Method

Fabrication of solid polymer electrolyte based on carboxymethyl cellulose complexed with lithium acetate salt as Lithium‐ion battery separator

Quantum mechanical assessment on the optical properties of capsanthin conformers

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

Neutral-to-ionic photoinduced phase transition of tetrathiafulvalene-<i>p</i>-chloranil by electronic and vibrational excitation: A real-time nuclear–electronic dynamics simulation study

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

Divide-and-Conquer Linear-Scaling Quantum Chemical Computations

Born–Oppenheimer molecular dynamics study on collective protein dynamics invoked by ultrafast photoisomerization of retinal chromophore in bacteriorhodopsin

Matrix-decomposed two-electron integrals in the infinite-order two-component Hamiltonian

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

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

Hydroxide Ion Mechanism for Long‐Range Proton Pumping in the Third Proton Transfer of Bacteriorhodopsin

Collaborators (6)

Ken Sakata

Aditya Wibawa Sakti

Takeshi Yoshikawa

Hiroki Uratani

Yasuhiro Ikabata

Yoshifumi Nishimura

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