Page 1 | Search Results | The Journal of Chemical Physics

1-20 of 181

Sort by

Sort Order Select

Journal Articles

Hydrogen diffusion on Ni(100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study

J. Steffen, A. Alibakhshi

J. Chem. Phys. 161, 184116 (2024)

https://doi.org/10.1063/5.0226314

Published: November 2024

View article titled, Hydrogen diffusion on Ni(100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study

Journal Articles

A theoretical study on muoniated N-heterocyclic carbenes using path integral molecular dynamics

Satoshi Orikono, Kazuaki Kuwahata, Tomomi Shimazaki, Masanori Tachikawa

J. Chem. Phys. 161, 184305 (2024)

https://doi.org/10.1063/5.0234050

Published: November 2024

View article titled, A theoretical study on muoniated N-heterocyclic carbenes using path integral molecular dynamics

Journal Articles

Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde

Aiko Io, Kimichi Suzuki, Makito Takagi, Masanori Tachikawa

J. Chem. Phys. 161, 174304 (2024)

https://doi.org/10.1063/5.0225208

Published: November 2024

View article titled, Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde

Includes: Supplementary data

Journal Articles

Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces

Giovanni Garberoglio, Allan H. Harvey, Jakub Lang, Michał Przybytek, Michał Lesiuk, Bogumił Jeziorski

J. Chem. Phys. 161, 144111 (2024)

https://doi.org/10.1063/5.0232505

Published: October 2024

View article titled, Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces

Journal Articles

Where is the hidden intramolecular H-bonding vibrational signal in the proline matrix IR spectrum?

James Langford, Yuzhe Zhang, Zehua Chen, Yang Yang

J. Chem. Phys. 161, 134302 (2024)

https://doi.org/10.1063/5.0226184

Published: October 2024

View article titled, Where is the hidden intramolecular H-bonding vibrational signal in the proline matrix IR spectrum?

Journal Articles

Accurate nuclear quantum statistics on machine-learned classical effective potentials

Iryna Zaporozhets, Félix Musil, Venkat Kapil, Cecilia Clementi

J. Chem. Phys. 161, 134102 (2024)

https://doi.org/10.1063/5.0226764

Published: October 2024

View article titled, Accurate nuclear quantum statistics on machine-learned classical effective potentials

Journal Articles

Nuclear quantum effects on the vibrational dynamics of the water–air interface

Deepak Ojha, Andrés Henao, Frederik Zysk, Thomas D. Kühne

J. Chem. Phys. 160, 204114 (2024)

https://doi.org/10.1063/5.0204071

Published: May 2024

View article titled, Nuclear quantum effects on the vibrational dynamics of the water–air interface

Journal Articles

Can classical mechanics sense conical intersection?

Sourav Karmakar, Saumya Thakur, Amber Jain

J. Chem. Phys. 160, 124110 (2024)

https://doi.org/10.1063/5.0197381

Published: March 2024

View article titled, Can classical mechanics sense conical intersection?

Journal Articles

Vapor–liquid equilibrium and thermodynamic properties of saturated argon and krypton from Monte Carlo simulations using ab initio potentials

Philipp Ströker, Karsten Meier

J. Chem. Phys. 160, 094503 (2024)

https://doi.org/10.1063/5.0196466

Published: March 2024

View article titled, Vapor–liquid equilibrium and thermodynamic properties of saturated argon and krypton from Monte Carlo simulations using ab initio potentials

Includes: Supplementary data

Journal Articles

Theoretical study of the O(³P) + CN(X² Σ + ) → CO(X¹Σ⁺) + N(²D)/N(⁴S) reactions

Dandan Lu, Márcio O. Alves, Breno R. L. Galvão, Hua Guo

J. Chem. Phys. 160, 064302 (2024)

https://doi.org/10.1063/5.0188867

Published: February 2024

View article titled, Theoretical study of the O(3P) + CN(X2 Σ + ) → CO(X1Σ+) + N(2D)/N(4S) reactions

Includes: Supplementary data

Journal Articles

Nuclear quantum effects in the acetylene:ammonia plastic co-crystal

Atul C. Thakur, Richard C. Remsing

J. Chem. Phys. 160, 024502 (2024)

https://doi.org/10.1063/5.0179161

Published: January 2024

View article titled, Nuclear quantum effects in the acetylene:ammonia plastic co-crystal

Journal Articles

Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction

Renai Chen, Mohammadhasan Dinpajooh, Abraham Nitzan

J. Chem. Phys. 159, 134110 (2023)

https://doi.org/10.1063/5.0168117

Published: October 2023

View article titled, Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction

Includes: Supplementary data

Journal Articles

Equation of state predictions for ScF₃ and CaZrF₆ with neural network-driven molecular dynamics

John P. Stoppelman, Angus P. Wilkinson, Jesse G. McDaniel

J. Chem. Phys. 159, 084707 (2023)

https://doi.org/10.1063/5.0157615

Published: August 2023

View article titled, Equation of state predictions for ScF3 and CaZrF6 with neural network-driven molecular dynamics

Includes: Supplementary data

Journal Articles

Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations

Austin O. Atsango, Tobias Morawietz, Ondrej Marsalek, Thomas E. Markland

J. Chem. Phys. 159, 074101 (2023)

https://doi.org/10.1063/5.0162066

Published: August 2023

View article titled, Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations

Includes: Supplementary data

Journal Articles

Accurate prediction of heat conductivity of water by a neuroevolution potential

Ke Xu, Yongchao Hao, Ting Liang, Penghua Ying, Jianbin Xu, Jianyang Wu, Zheyong Fan

J. Chem. Phys. 158, 204114 (2023)

https://doi.org/10.1063/5.0147039

Published: May 2023

View article titled, Accurate prediction of heat conductivity of water by a neuroevolution potential

Journal Articles

A fully quantum-mechanical treatment for kaolinite

Sam Shepherd, Gareth A. Tribello, David M. Wilkins

J. Chem. Phys. 158, 204704 (2023)

https://doi.org/10.1063/5.0152361

Published: May 2023

View article titled, A fully quantum-mechanical treatment for kaolinite

Includes: Supplementary data

Journal Articles

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

Yoshifumi Nishimura, Hiromi Nakai

J. Chem. Phys. 158, 164101 (2023)

https://doi.org/10.1063/5.0147535

Published: April 2023

View article titled, Enabling large-scale quantum path integral molecular dynamics simulations through the integration of D<sc>cdftbmd</sc> and i-PI codes

Journal Articles

Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water

S. Blazquez, M. M. Conde, C. Vega

J. Chem. Phys. 158, 054505 (2023)

https://doi.org/10.1063/5.0136498

Published: February 2023

View article titled, Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water

Includes: Supplementary data

Journal Articles

Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials

Philipp Ströker, Robert Hellmann, Karsten Meier

J. Chem. Phys. 157, 114504 (2022)

https://doi.org/10.1063/5.0107851

Published: September 2022

View article titled, Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials

Includes: Supplementary data

Journal Articles

Ultrafast vibrational dynamics of the free OD at the air/water interface: Negligible isotopic dilution effect but large isotope substitution effect

Mohammed Ahmed, Satoshi Nihonyanagi, Tahei Tahara

J. Chem. Phys. 156, 224701 (2022)

https://doi.org/10.1063/5.0085320

Published: June 2022

View article titled, Ultrafast vibrational dynamics of the free OD at the air/water interface: Negligible isotopic dilution effect but large isotope substitution effect

Includes: Supplementary data

NARROW

Topics

Hydrogen diffusion on Ni(100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study

A theoretical study on muoniated N-heterocyclic carbenes using path integral molecular dynamics

Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde

Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces

Where is the hidden intramolecular H-bonding vibrational signal in the proline matrix IR spectrum?

Accurate nuclear quantum statistics on machine-learned classical effective potentials

Nuclear quantum effects on the vibrational dynamics of the water–air interface

Can classical mechanics sense conical intersection?

Vapor–liquid equilibrium and thermodynamic properties of saturated argon and krypton from Monte Carlo simulations using ab initio potentials

Theoretical study of the O(³P) + CN(X² Σ + ) → CO(X¹Σ⁺) + N(²D)/N(⁴S) reactions

Nuclear quantum effects in the acetylene:ammonia plastic co-crystal

Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction

Equation of state predictions for ScF₃ and CaZrF₆ with neural network-driven molecular dynamics

Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations

Accurate prediction of heat conductivity of water by a neuroevolution potential

A fully quantum-mechanical treatment for kaolinite

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

Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water

Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials

Ultrafast vibrational dynamics of the free OD at the air/water interface: Negligible isotopic dilution effect but large isotope substitution effect

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only