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Journal Articles

A step toward density benchmarking—The energy-relevant “mean field error”

Tim Gould
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204111 (2023)
https://doi.org/10.1063/5.0175925
Published: November 2023
View article titled, A step toward density benchmarking—The energy-relevant “mean field error”
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Journal Articles

Quantum and classical molecular dynamics for H atom scattering from graphene

Lei Shi, Markus Schröder, Hans-Dieter Meyer, Daniel Peláez, Alec M. Wodtke, Kai Golibrzuch, Anna-Maria Schönemann, Alexander Kandratsenka, Fabien Gatti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194102 (2023)
https://doi.org/10.1063/5.0176655
Published: November 2023
View article titled, Quantum and classical molecular dynamics for H atom scattering from graphene
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Journal Articles

Quantum and anharmonic effects in non-adiabatic transition state theory

Clayton R. Mulvihill, Yuri Georgievskii, Stephen J. Klippenstein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174104 (2023)
https://doi.org/10.1063/5.0168612
Published: November 2023
View article titled, Quantum and anharmonic effects in non-adiabatic transition state theory
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Includes: Supplementary data
Journal Articles

A path integral molecular dynamics study on the muoniated xanthene-thione molecule

Kazuaki Kuwahata, Shigekazu Ito, Masanori Tachikawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104301 (2023)
https://doi.org/10.1063/5.0159207
Published: September 2023
View article titled, A path integral molecular dynamics study on the muoniated xanthene-thione molecule
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Journal Articles

Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods

Yuzhe Zhang, Xi Xu, Nan Yang, Zehua Chen, Yang Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 231101 (2023)
https://doi.org/10.1063/5.0151544
Published: June 2023
View article titled, Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods
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Includes: Supplementary data
Journal Articles

Matsubara dynamics approximation for generalized multi-time correlation functions

Pablo E. Videla, Victor S. Batista
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184104 (2023)
https://doi.org/10.1063/5.0146654
Published: May 2023
View article titled, Matsubara dynamics approximation for generalized multi-time correlation functions
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Includes: Supplementary data
Journal Articles

An efficient decoherence scheme for fewest switches surface hopping method

Aarti Sindhu, Amber Jain
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 154109 (2023)
https://doi.org/10.1063/5.0143552
Published: April 2023
View article titled, An efficient decoherence scheme for fewest switches surface hopping method
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Journal Articles

Quantum version of the integral equation theory-based dielectric scheme for strongly coupled electron liquids

Panagiotis Tolias, Federico Lucco Castello, Tobias Dornheim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 141102 (2023)
https://doi.org/10.1063/5.0145687
Published: April 2023
View article titled, Quantum version of the integral equation theory-based dielectric scheme for strongly coupled electron liquids
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Journal Articles

Simulating a flexible water model as rigid: Best practices and lessons learned

Raymond Weldon, Feng Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134506 (2023)
https://doi.org/10.1063/5.0143836
Published: April 2023
View article titled, Simulating a flexible water model as rigid: Best practices and lessons learned
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Includes: Supplementary data
Journal Articles

Semiclassical initial value representation: From Møller to Miller. II

Laurent Bonnet
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114112 (2023)
https://doi.org/10.1063/5.0137725
Published: March 2023
View article titled, Semiclassical initial value representation: From Møller to Miller. II
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Journal Articles

Non-adiabatic ring polymer molecular dynamics in the phase space of the SU(N) Lie group

Duncan Bossion, Sutirtha N. Chowdhury, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044123 (2023)
https://doi.org/10.1063/5.0133970
Published: January 2023
View article titled, Non-adiabatic ring polymer molecular dynamics in the phase space of the <em>SU</em>(<em>N</em>) Lie group
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Journal Articles

The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments 2

B. Smits, M. F. Somers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 014704 (2023)
https://doi.org/10.1063/5.0134817
Published: January 2023
View article titled, The quantum dynamics of H<sub>2</sub> on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments 2
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Includes: Supplementary data
Journal Articles

Microscopic observation of two-level systems in a metallic glass model

Felix C. Mocanu, Ludovic Berthier, Simone Ciarella, Dmytro Khomenko, David R. Reichman, Camille Scalliet, Francesco Zamponi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 014501 (2023)
https://doi.org/10.1063/5.0128820
Published: January 2023
View article titled, Microscopic observation of two-level systems in a metallic glass model
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Journal Articles

Effect of surface temperature on quantum dynamics of D2 on Cu(111) using a chemically accurate potential energy surface

Joy Dutta, Koushik Naskar, Satrajit Adhikari, Jörg Meyer, Mark F. Somers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194112 (2022)
https://doi.org/10.1063/5.0109549
Published: November 2022
View article titled, Effect of surface temperature on quantum dynamics of D<sub>2</sub> on Cu(111) using a chemically accurate potential energy surface
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Includes: Supplementary data
Journal Articles

Quantum dynamics using path integral coarse-graining

Félix Musil, Iryna Zaporozhets, Frank Noé, Cecilia Clementi, Venkat Kapil
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 181102 (2022)
https://doi.org/10.1063/5.0120386
Published: November 2022
View article titled, Quantum dynamics using path integral coarse-graining
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Includes: Supplementary data
Journal Articles

The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments

B. Smits, M. F. Somers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 134704 (2022)
https://doi.org/10.1063/5.0112036
Published: October 2022
View article titled, The quantum dynamics of H<sub>2</sub> on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments
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Includes: Supplementary data
Journal Articles

Imaginary-time open-chain path-integral approach for two-state time correlation functions and applications in charge transfer

Zengkui Liu, Wen Xu, Mark E. Tuckerman, Xiang Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 114111 (2022)
https://doi.org/10.1063/5.0098162
Published: September 2022
View article titled, Imaginary-time open-chain path-integral approach for two-state time correlation functions and applications in charge transfer
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Journal Articles

Changes in the hydrogen nuclear kinetic energy across the several phases of methylammonium lead tribromide

Giovanni Romanelli, Carla Andreani, Laura Fazi, Arthur Ishteev, Kamilla Konstantinova, Enrico Preziosi, Roberto Senesi, Aldo Di Carlo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094501 (2022)
https://doi.org/10.1063/5.0104917
Published: September 2022
View article titled, Changes in the hydrogen nuclear kinetic energy across the several phases of methylammonium lead tribromide
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Includes: Supplementary data
Journal Articles

Zero-cost corrections to influence functional coefficients from bath response functions

Amartya Bose
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 054107 (2022)
https://doi.org/10.1063/5.0101396
Published: August 2022
View article titled, Zero-cost corrections to influence functional coefficients from bath response functions
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Journal Articles

The MD17 datasets from the perspective of datasets for gas-phase “small” molecule potentials

Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston, Qi Yu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 240901 (2022)
https://doi.org/10.1063/5.0089200
Published: June 2022
View article titled, The MD17 datasets from the perspective of datasets for gas-phase “small” molecule potentials
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