Motoyuki Shiga

Chiba, Japan

Last Updated: 09/26/2026

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Found 31 publications

Proton Tautomerism for Anhydrous Superprotonic Conduction in 1,2,3-Triazolium Dihydrogen Phosphate Crystal.

Proton Tautomerism for Anhydrous Superprotonic Conduction in 1,2,3-Triazolium Dihydrogen Phosphate Crystal.

Journal: Angewandte Chemie (International ed. in English)

Published: September 22, 2025

Computation of the heat capacity of water from first principles.

Computation of the heat capacity of water from first principles.

Journal: The Journal of chemical physics

Published: June 17, 2025

Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water.

Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water.

Journal: The Journal of chemical physics

Published: July 24, 2024

High-Temperature Atomic Diffusion and Specific Heat in Quasicrystals.

High-Temperature Atomic Diffusion and Specific Heat in Quasicrystals.

Journal: Physical review letters

Published: May 28, 2023

Structures of liquid and aqueous water isotopologues at ambient temperature from ab initio path integral simulations.

Structures of liquid and aqueous water isotopologues at ambient temperature from ab initio path integral simulations.

Journal: Physical chemistry chemical physics : PCCP

Published: May 03, 2022

X-ray absorption spectra of aqueous cellobiose: Experiment and theory.

X-ray absorption spectra of aqueous cellobiose: Experiment and theory.

Journal: The Journal of chemical physics

Published: February 02, 2022

Ab initio study of nuclear quantum effects on sub- and supercritical water.

Ab initio study of nuclear quantum effects on sub- and supercritical water.

Journal: The Journal of chemical physics

Published: November 21, 2021

Self-learning hybrid Monte Carlo method for isothermal-isobaric ensemble: Application to liquid silica.

Self-learning hybrid Monte Carlo method for isothermal-isobaric ensemble: Application to liquid silica.

Journal: The Journal of chemical physics

Published: July 23, 2021

Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes.

Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes.

Journal: Journal of computational chemistry

Published: May 04, 2021

The mechanism of sorbitol dehydration in hot acidic solutions.

The mechanism of sorbitol dehydration in hot acidic solutions.

Journal: Journal of computational chemistry

Published: March 31, 2021

Nuclear quantum effects on autoionization of water isotopologs studied by ab initio path integral molecular dynamics.

Nuclear quantum effects on autoionization of water isotopologs studied by ab initio path integral molecular dynamics.

Journal: The Journal of chemical physics

Published: February 28, 2021

Quantum-mechanical hydration plays critical role in the stability of firefly oxyluciferin isomers: State-of-the-art calculations of the excited states.

Quantum-mechanical hydration plays critical role in the stability of firefly oxyluciferin isomers: State-of-the-art calculations of the excited states.

Journal: The Journal of chemical physics

Published: December 02, 2020

Showing 1-12 of 31

Last Updated: 09/26/2026