Suchergebnisse - "Hirai, Hirotoshi"

PubPharm (15)

1

Practical application of quantum neural network to materials informatics

enthalten in: Scientific reports | 2024

von Hirai, H.

2

Theoretical analysis of chemical reactions using a variational quantum eigensolver method without specifying molecular charge

enthalten in: arXiv.org | 2024

von Shirai, S. | Horiba, T. | Hirai, H.

3

Computational Analysis of Chemical Reactions Using a Variational Quantum Eigensolver Algorithm without Specifying Spin Multiplicity

enthalten in: ACS omega | 2023

von Shirai, S. | Iwakiri, H. | Kanno, K. | +4

4

Computational analysis of chemical reactions using a variational quantum eigensolver algorithm without specifying spin multiplicity

enthalten in: arXiv.org | 2023

von Shirai, S. | Iwakiri, H. | Kanno, K. | +4

5

Discovering surface reaction pathways using accelerated molecular dynamics and network analysis tools

enthalten in: RSC advances | 2022

von Hirai, H. | Jinnouchi, R.

6

Molecular Structure Optimization Based on Electrons-Nuclei Quantum Dynamics Computation

enthalten in: ACS omega | 2022

von Hirai, H. | Horiba, T. | Shirai, S. | +4

7

Mechanisms of temperature-dependent oxygen absorption/release and appearance of intermediate phase in κ-Ce2Zr2O8 : study based on oxygen vacancy formation energy computations

enthalten in: RSC advances | 2022

von Hirai, H. | Jinnouchi, R.

8

Calculation of Core-Excited and Core-Ionized States Using Variational Quantum Deflation Method and Applications to Photocatalyst Modeling

enthalten in: ACS omega | 2022

von Shirai, S. | Horiba, T. | Hirai, H.

9

Practical hyperdynamics method for systems with large changes in potential energy

enthalten in: The Journal of chemical physics | 2014

von Hirai, H.

10

A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics : formulation and photochemical application

enthalten in: Physical chemistry chemical physics : PCCP | 2009

von Hirai, H. | Sugino, O.