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Hirotoshi Hirai

Showing results (1-10 of 12) with videos related to

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Scientific Reports|April 13, 2024
Practical application of quantum neural network to materials informaticsHirotoshi Hirai
The Journal of Chemical Physics|December 22, 2014
Practical hyperdynamics method for systems with large changes in potential energyHirotoshi Hirai
RSC Advances|June 27, 2022
Mechanisms of temperature-dependent oxygen absorption/release and appearance of intermediate phase in κ-Ce<sub>2</sub>Zr<sub>2</sub>O<sub>8</sub>: study based on oxygen vacancy formation energy computationsHirotoshi Hirai, Ryosuke Jinnouchi
RSC Advances|September 12, 2022
Discovering surface reaction pathways using accelerated molecular dynamics and network analysis toolsHirotoshi Hirai, Ryosuke Jinnouchi
Physical Chemistry Chemical Physics : PCCP|May 29, 2009
A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical applicationHirotoshi Hirai, Osamu Sugino
The Journal of Chemical Physics|April 25, 2008
Nonadiabatic couplings from time-dependent density functional theory. II. Successes and challenges of the pseudopotential approximationChunping Hu, Hirotoshi Hirai, Osamu Sugino
ACS Omega|April 6, 2022
Calculation of Core-Excited and Core-Ionized States Using Variational Quantum Deflation Method and Applications to Photocatalyst ModelingSoichi Shirai, Takahiro Horiba, Hirotoshi Hirai
Journal of Chemical Theory and Computation|August 19, 2024
Construction of Antisymmetric Variational Quantum States with Real Space RepresentationTakahiro Horiba, Soichi Shirai, Hirotoshi Hirai
The Journal of Chemical Physics|August 21, 2007
Nonadiabatic couplings from time-dependent density functional theory: formulation in the Casida formalism and practical scheme within modified linear responseChunping Hu, Hirotoshi Hirai, Osamu Sugino
ACS Omega|September 15, 2025
Enhancing Accuracy of Quantum-Selected Configuration Interaction Calculations Using Multireference Perturbation Theory: Application to Aromatic MoleculesSoichi Shirai, Shih-Yen Tseng, Hokuto Iwakiri, et al.
Pageof 2

Showing results (1-10 of 12) with videos related to

Sort By:
Pageof 2
Scientific Reports|April 13, 2024
Practical application of quantum neural network to materials informaticsHirotoshi Hirai
The Journal of Chemical Physics|December 22, 2014
Practical hyperdynamics method for systems with large changes in potential energyHirotoshi Hirai
RSC Advances|June 27, 2022
Mechanisms of temperature-dependent oxygen absorption/release and appearance of intermediate phase in κ-Ce<sub>2</sub>Zr<sub>2</sub>O<sub>8</sub>: study based on oxygen vacancy formation energy computationsHirotoshi Hirai, Ryosuke Jinnouchi
RSC Advances|September 12, 2022
Discovering surface reaction pathways using accelerated molecular dynamics and network analysis toolsHirotoshi Hirai, Ryosuke Jinnouchi
Physical Chemistry Chemical Physics : PCCP|May 29, 2009
A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical applicationHirotoshi Hirai, Osamu Sugino
The Journal of Chemical Physics|April 25, 2008
Nonadiabatic couplings from time-dependent density functional theory. II. Successes and challenges of the pseudopotential approximationChunping Hu, Hirotoshi Hirai, Osamu Sugino
ACS Omega|April 6, 2022
Calculation of Core-Excited and Core-Ionized States Using Variational Quantum Deflation Method and Applications to Photocatalyst ModelingSoichi Shirai, Takahiro Horiba, Hirotoshi Hirai
Journal of Chemical Theory and Computation|August 19, 2024
Construction of Antisymmetric Variational Quantum States with Real Space RepresentationTakahiro Horiba, Soichi Shirai, Hirotoshi Hirai
The Journal of Chemical Physics|August 21, 2007
Nonadiabatic couplings from time-dependent density functional theory: formulation in the Casida formalism and practical scheme within modified linear responseChunping Hu, Hirotoshi Hirai, Osamu Sugino
ACS Omega|September 15, 2025
Enhancing Accuracy of Quantum-Selected Configuration Interaction Calculations Using Multireference Perturbation Theory: Application to Aromatic MoleculesSoichi Shirai, Shih-Yen Tseng, Hokuto Iwakiri, et al.
Pageof 2