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Journal Articles

Erratum: “Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment” [J. Chem. Phys. 162, 074301 (2025)]

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Junyan Wang, Xixi Hu, Hua Guo, Daiqian Xie
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 039901 (2025)
https://doi.org/10.1063/5.0287112
Published: July 2025
View article titled, Erratum: “Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment” [J. Chem. Phys. 162, 074301 (2025)]
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Journal Articles

How excitation wavelength affects excited state dynamics in o-nitrophenol: A theoretical perspective

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Dakshitha Abeygunewardane, Thomas Weinacht, Spiridoula Matsika
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024314 (2025)
https://doi.org/10.1063/5.0274633
Published: July 2025
View article titled, How excitation wavelength affects excited state dynamics in o-nitrophenol: A theoretical perspective
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Journal Articles

Theoretical study of the breakdown of the Born–Oppenheimer approximation in the Cl(2P) + D2 (v = 0, j = 0 and 1) → DCl + D reaction

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Ransheng Wang (王然生), Yin Huang (黄寅), Wentao Li (李文涛), Yongqing Li (李永庆)
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024308 (2025)
https://doi.org/10.1063/5.0276801
Published: July 2025
View article titled, Theoretical study of the breakdown of the Born–Oppenheimer approximation in the Cl(2P) + D2 (v = 0, j = 0 and 1) → DCl + D reaction
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Journal Articles

On the connection between the exact factorization and the Born–Huang representation of the molecular wavefunction

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Peter Schürger, Yorick Lassmann, Federica Agostini, Basile F. E. Curchod
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 196101 (2025)
https://doi.org/10.1063/5.0254090
Published: May 2025
View article titled, On the connection between the exact factorization and the Born–Huang representation of the molecular wavefunction
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Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics

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Ziying Cao, Joshua S. Kretchmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174104 (2025)
https://doi.org/10.1063/5.0255457
Published: May 2025
View article titled, Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics
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Journal Articles

A strict and internally consistent diabatic representation for coupled N-state diatomics: A hybrid asymptotic-property-based diabatization method

Open Access
R. P. Brady
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174105 (2025)
https://doi.org/10.1063/5.0260594
Published: May 2025
View article titled, A strict and internally consistent diabatic representation for coupled N-state diatomics: A hybrid asymptotic-property-based diabatization method
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Journal Articles

Double-quantum two-dimensional electronic–vibrational spectroscopy: Theory. Vibronic coherences in nonadiabatic phenomena

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Gerrit N. Christenson, James D. Gaynor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174202 (2025)
https://doi.org/10.1063/5.0263277
Published: May 2025
View article titled, Double-quantum two-dimensional electronic–vibrational spectroscopy: Theory. Vibronic coherences in nonadiabatic phenomena
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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 article titled, Trajectory-based non-adiabatic simulations of the polariton relaxation dynamics
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Journal Articles

Ab initio spin-mapping non-adiabatic dynamics simulations of photochemistry

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Braden M. Weight, Arkajit Mandal, Deping Hu, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084105 (2025)
https://doi.org/10.1063/5.0248950
Published: February 2025
View article titled, Ab initio spin-mapping non-adiabatic dynamics simulations of photochemistry
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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 article titled, Polariton spectra under the collective coupling regime. II. 2D non-linear spectra
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Journal Articles

Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings

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Lucien Dupuy, Neepa T. Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134103 (2024)
https://doi.org/10.1063/5.0227523
Published: October 2024
View article titled, Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings
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Journal Articles

GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics

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Christopher A. Myers, Ken Miyazaki, Thomas Trepl, Christine M. Isborn, Nandini Ananth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084114 (2024)
https://doi.org/10.1063/5.0223628
Published: August 2024
View article titled, GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics
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Journal Articles

Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states

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Dongyu Liu, Bipeng Wang, Andrey S. Vasenko, Oleg V. Prezhdo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064104 (2024)
https://doi.org/10.1063/5.0222557
Published: August 2024
View article titled, Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states
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Journal Articles

Construction of diabatic potential energy surfaces for the SiH2+ system and dynamics studies of the Si+(2P1/2, 3/2) + H2 reaction

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Wentao Li, Yongping Liang, Xianghong Niu, Di He, Wei Xing, Yong Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044310 (2024)
https://doi.org/10.1063/5.0219621
Published: July 2024
View article titled, Construction of diabatic potential energy surfaces for the SiH2+ system and dynamics studies of the Si+(2P1/2, 3/2) + H2 reaction
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Journal Articles

Modeling of collision-induced excitation and quenching of atomic nitrogen

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Yanze Wu, Majdi Hochlaf, George C. Schatz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014104 (2024)
https://doi.org/10.1063/5.0215553
Published: July 2024
View article titled, Modeling of collision-induced excitation and quenching of atomic nitrogen
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Journal Articles

A size-consistent multi-state mapping approach to surface hopping

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Joseph E. Lawrence, Jonathan R. Mannouch, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244112 (2024)
https://doi.org/10.1063/5.0208575
Published: June 2024
View article titled, A size-consistent multi-state mapping approach to surface hopping
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Journal Articles

A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

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Roman Ellerbrock, Hannes Hoppe, Uwe Manthe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224108 (2024)
https://doi.org/10.1063/5.0216977
Published: June 2024
View article titled, A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
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Journal Articles

Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis

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Aaditya Manjanath, Ryoji Sahara, Kaoru Ohno, Yoshiyuki Kawazoe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184102 (2024)
https://doi.org/10.1063/5.0202590
Published: May 2024
View article titled, Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
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Includes: Supplementary data
Journal Articles

Non-adiabatic direct quantum dynamics using force fields: Toward solvation

Editor’s PickOpen Access
L. L. E. Cigrang, J. A. Green, S. Gómez, J. Cerezo, R. Improta, G. Prampolini, F. Santoro, G. A. Worth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174120 (2024)
https://doi.org/10.1063/5.0204911
Published: May 2024
View article titled, Non-adiabatic direct quantum dynamics using force fields: Toward solvation
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Includes: Supplementary data
Journal Articles

Prediction through quantum dynamics simulations: Photo-excited cyclobutanone

Open Access
Olivia Bennett, Antonia Freibert, K. Eryn Spinlove, Graham A. Worth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174305 (2024)
https://doi.org/10.1063/5.0203654
Published: May 2024
View article titled, Prediction through quantum dynamics simulations: Photo-excited cyclobutanone
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Includes: Supplementary data