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Journal Articles

Can intramolecular rotors govern the thermal conductivity of molecular materials?

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Naoyuki Karasawa, Tetsuya Morishita, Hisao Nakamura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234702 (2025)
https://doi.org/10.1063/5.0256603
Published: June 2025
View articletitled, Can intramolecular rotors govern the thermal conductivity of molecular materials?
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Journal Articles

Phase diagrams for organic/metal interfaces: Significance of configurational and vibrational energies

Open Access
Christoph Wachter, Anna Werkovits, Oliver T. Hofmann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204705 (2025)
https://doi.org/10.1063/5.0252855
Published: May 2025
View articletitled, Phase diagrams for organic/metal interfaces: Significance of configurational and vibrational energies
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Journal Articles

Landau–Zener transitions with spin flipping in chiral structures

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Bo-Chen Zhou, Ran-Bo Yang, Chun-Yu Cai, Yue-Wen Wang, Zhi-Qing Li, Zi-Wu Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204303 (2025)
https://doi.org/10.1063/5.0262656
Published: May 2025
View articletitled, Landau–Zener transitions with spin flipping in chiral structures
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Journal Articles

Triply bonded C≡C characteristics between planar hypercoordinate carbons in a two-dimensional Be4C3 monolayer

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Rui Bian, Zheng-xuan Wang, Meng-hui Wang, Zhong-hua Cui
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194710 (2025)
https://doi.org/10.1063/5.0264650
Published: May 2025
View articletitled, Triply bonded C≡C characteristics between planar hypercoordinate carbons in a two-dimensional Be4C3 monolayer
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Journal Articles

Femtosecond laser-induced diffusion and desorption of CO adsorbed on a weak electron–phonon coupling surface: Cu(110)

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Federico J. Gonzalez, Alberto S. Muzas, J. Iñaki Juaristi, Maite Alducin, H. Fabio Busnengo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174701 (2025)
https://doi.org/10.1063/5.0256832
Published: May 2025
View articletitled, Femtosecond laser-induced diffusion and desorption of CO adsorbed on a weak electron–phonon coupling surface: Cu(110)
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Journal Articles

Quantum dynamics of coupled excitons and phonons in chain-like systems: Tensor train approaches and higher-order propagators

Open Access
Patrick Gelß, Sebastian Matera, Rupert Klein, Burkhard Schmidt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154115 (2025)
https://doi.org/10.1063/5.0258904
Published: April 2025
View articletitled, Quantum dynamics of coupled excitons and phonons in chain-like systems: Tensor train approaches and higher-order propagators
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Journal Articles

Light–matter interaction at the nano- and molecular scale

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Kaifeng Wu, Chufeng Zhang, Xinfeng Liu, Shengye Jin, Akihiro Furube, Hirendra Ghosh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 140401 (2025)
https://doi.org/10.1063/5.0272446
Published: April 2025
View articletitled, Light–matter interaction at the nano- and molecular scale
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Journal Articles

Exploring superconductivity under strong coupling with the vacuum electromagnetic field

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A. Thomas, E. Devaux, K. Nagarajan, T. Chervy, M. Seidel, G. Rogez, J. Robert, M. Drillon, T. T. Ruan, S. Schlittenhardt, M. Ruben, D. Hagenmüller, S. Schütz, J. Schachenmayer, C. Genet, G. Pupillo, T. W. Ebbesen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134701 (2025)
https://doi.org/10.1063/5.0231202
Published: April 2025
View articletitled, Exploring superconductivity under strong coupling with the vacuum electromagnetic field
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Journal Articles

Trajectory-based non-adiabatic simulations of the polariton relaxation dynamics

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Deping Hu, Benjamin X. K. Chng, Wenxiang Ying, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124113 (2025)
https://doi.org/10.1063/5.0246099
Published: March 2025
View articletitled, Trajectory-based non-adiabatic simulations of the polariton relaxation dynamics
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Journal Articles

Revisiting the question of what instantaneous normal modes tell us about liquid dynamics

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Sha Jin, Xue Fan, Matteo Baggioli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114503 (2025)
https://doi.org/10.1063/5.0239061
Published: March 2025
View articletitled, Revisiting the question of what instantaneous normal modes tell us about liquid dynamics
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Journal Articles

Structures and properties of Ca–Xe compounds at extreme pressure and temperature

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Pan Zhang, Wenwen Cui, Jian Hao, Jingming Shi, Yinwei Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104502 (2025)
https://doi.org/10.1063/5.0249599
Published: March 2025
View articletitled, Structures and properties of Ca–Xe compounds at extreme pressure and temperature
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Journal Articles

Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation

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Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 091102 (2025)
https://doi.org/10.1063/5.0249145
Published: March 2025
View articletitled, Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation
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Journal Articles

Comment on “Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface” [J. Chem. Phys. 160, 084702 (2024)]

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Nick Gerrits, Geert-Jan Kroes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 087101 (2025)
https://doi.org/10.1063/5.0214212
Published: February 2025
View articletitled, Comment on “Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface” [J. Chem. Phys. 160, 084702 (2024)]
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Journal Articles

Polariton spectra under the collective coupling regime. II. 2D non-linear spectra

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M. Elious Mondal, A. Nickolas Vamivakas, Steven T. Cundiff, Todd D. Krauss, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074110 (2025)
https://doi.org/10.1063/5.0249705
Published: February 2025
View articletitled, Polariton spectra under the collective coupling regime. II. 2D non-linear spectra
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Journal Articles

Low-frequency Raman signatures of transient polyamorphic situation in linezolid: A competition between conformational polymorphs

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Mehrnaz Khalaji, Laurent Paccou, Yannick Guinet, Alain Hédoux
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074501 (2025)
https://doi.org/10.1063/5.0253999
Published: February 2025
View articletitled, Low-frequency Raman signatures of transient polyamorphic situation in linezolid: A competition between conformational polymorphs
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Journal Articles

Environment-limited transfer of angular momentum in Bose liquids

Open Access
Alberto Cappellaro, Giacomo Bighin, Igor Cherepanov, Mikhail Lemeshko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074104 (2025)
https://doi.org/10.1063/5.0253451
Published: February 2025
View articletitled, Environment-limited transfer of angular momentum in Bose liquids
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Journal Articles

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials

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Penghua Ying, Wenjiang Zhou, Lucas Svensson, Esmée Berger, Erik Fransson, Fredrik Eriksson, Ke Xu, Ting Liang, Jianbin Xu, Bai Song, Shunda Chen, Paul Erhart, Zheyong Fan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064109 (2025)
https://doi.org/10.1063/5.0241006
Published: February 2025
View articletitled, Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials
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Journal Articles

Combined molecular and spin dynamics simulation of BCC iron with vacancy defects

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Mark Mudrick, Markus Eisenbach, Dilina Perera, David P. Landau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054114 (2025)
https://doi.org/10.1063/5.0241544
Published: February 2025
View articletitled, Combined molecular and spin dynamics simulation of BCC iron with vacancy defects
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Journal Articles

How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E + σ) dynamics

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Jingqi Chen, Joonho Lee, Wenjie Dou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044104 (2025)
https://doi.org/10.1063/5.0245114
Published: January 2025
View articletitled, How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E + σ) dynamics
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Journal Articles

Polariton spectra under the collective coupling regime. I. Efficient simulation of linear spectra and quantum dynamics

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M. Elious Mondal, A. Nickolas Vamivakas, Steven T. Cundiff, Todd D. Krauss, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014114 (2025)
https://doi.org/10.1063/5.0243535
Published: January 2025
View articletitled, Polariton spectra under the collective coupling regime. I. Efficient simulation of linear spectra and quantum dynamics
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