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Yoshifumi Nishimura

Waseda University

H指数:24

被引数:1,740

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Insights into proton transfer dynamics in histidine tautomers of amyloid-β (1-40)

关于阿尔茨海默病β淀粉样蛋白(1-40)组氨酸互变异构体中质子转移动力学的研究

Communications Chemistry

IF6.2

2025-12-110

OA

Extension of quantum-chemistry-based accelerated molecular dynamics by decomposing total energy into constituent atoms: A case study for density functional tight-binding simulations of condensed phase systems

基于量子化学的加速分子动力学方法的扩展：通过将总能量分解为构成原子——关于凝聚相系统密度泛函紧束缚模拟的案例研究

Chemical Physics Letters

IF3.1

2025-10-130

PRE

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

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-04-241

PRE

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

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-02-035

PRE

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

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2020-05-0110

PREAI

Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2020-03-2715

PREAI

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

IF5.5

2020-02-1924

PREAI

Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

受限水介导的合成纳米管疏水通道中的高质子传导

NATURE COMMUNICATIONS

IF15.7

2020-02-18136

OAAI

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

用于高压水性电池的含不对称酰亚胺阴离子的水合钠和水合钾熔体

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2019-08-3086

PREAI

GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2019-08-2227

PREAI

Recent advances in quantum-mechanical molecular dynamics simulations of proton transfer mechanism in various water-based environments

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE

IF27

2019-05-3113

PREAI

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

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2019-03-0362

PREAI

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

IF5.5

2019-01-2319

PREAI

Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery

CHEMICAL RECORD

IF7.5

2018-11-2115

PREAI

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2017-12-2135

PREAI

Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution (vol 90, pg 1230, 2017)

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

IF3.8

2017-11-281

OAAI

Parallel Implementation of Efficient Charge-Charge Interaction Evaluation Scheme in Periodic Divide-and-Conquer Density-Functional Tight-Binding Calculations

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2017-10-1827

PREAI

Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

IF3.8

2017-08-1030

PREAI

Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2017-04-136

PREAI

Infrared absorption spectrum of the simplest deuterated Criegee intermediate CD2OO

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2016-07-256

PREAI