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Journal Articles

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

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, <em>Ab initio</em> spin-mapping non-adiabatic dynamics simulations of photochemistry
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Journal Articles

Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment

Junyan Wang, Xixi Hu, Hua Guo, Daiqian Xie
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074301 (2025)
https://doi.org/10.1063/5.0254985
Published: February 2025
View article titled, Cold H + O<sub>2</sub> collisions: Impact of resonances, geometric phase, and alignment
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Journal Articles

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

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 article titled, Low-frequency Raman signatures of transient polyamorphic situation in linezolid: A competition between conformational polymorphs
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Journal Articles

Collision of cesium atoms on helium nanodroplets: Unraveling mechanisms for surface capture at experimental velocities

David A. Bonhommeau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184302 (2024)
https://doi.org/10.1063/5.0231641
Published: November 2024
View article titled, Collision of cesium atoms on helium nanodroplets: Unraveling mechanisms for surface capture at experimental velocities
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Journal Articles

Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics

Shreyas Malpathak, Nandini Ananth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094110 (2024)
https://doi.org/10.1063/5.0223187
Published: September 2024
View article titled, Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics
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Journal Articles

Semiclassical dynamics in Wigner phase space I: Adiabatic hybrid Wigner dynamics

Shreyas Malpathak, Nandini Ananth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094109 (2024)
https://doi.org/10.1063/5.0223185
Published: September 2024
View article titled, Semiclassical dynamics in Wigner phase space I: Adiabatic hybrid Wigner dynamics
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Journal Articles

Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation

Patrik Hedvall, Johan Hörnquist, Sergey L. Yakovlev, Nils O. Elander, Åsa Larson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054303 (2024)
https://doi.org/10.1063/5.0213714
Published: August 2024
View article titled, Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation
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Journal Articles

Collision of rare-gas atoms on helium nanodroplets: Theoretical evidence for an efficient coagulation of heavy rare-gas atoms

Brendan Fixot, Elsa Louaas, David A. Bonhommeau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044307 (2024)
https://doi.org/10.1063/5.0220027
Published: July 2024
View article titled, Collision of rare-gas atoms on helium nanodroplets: Theoretical evidence for an efficient coagulation of heavy rare-gas atoms
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Journal Articles

Intermediate scattering function for polymer molecules: An approach based on relaxation mode analysis

Naoyuki Karasawa, Ayori Mitsutake, Hiroshi Takano
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024902 (2024)
https://doi.org/10.1063/5.0211504
Published: July 2024
View article titled, Intermediate scattering function for polymer molecules: An approach based on relaxation mode analysis
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Journal Articles

From Liouville to Landauer: Electron transport and the bath assumptions made along the way

David Bialas, Ryan Jorn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184109 (2024)
https://doi.org/10.1063/5.0201430
Published: May 2024
View article titled, From Liouville to Landauer: Electron transport and the bath assumptions made along the way
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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

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 <em>GW</em> molecular dynamics (TD<em>GW</em>) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
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Includes: Supplementary data
Journal Articles

Electron scattering beyond the independent atom model: Quantum fluctuation of the Coulomb potential

Keke Chen, Jie Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 140901 (2024)
https://doi.org/10.1063/5.0197155
Published: April 2024
View article titled, Electron scattering beyond the independent atom model: Quantum fluctuation of the Coulomb potential
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Journal Articles

Inelastic scattering of formaldehyde on Au(111) surface

Rupayan Biswas, Upakarasamy Lourderaj
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 014702 (2024)
https://doi.org/10.1063/5.0173330
Published: January 2024
View article titled, Inelastic scattering of formaldehyde on Au(111) surface
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Journal Articles

Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom

Ming-Hsiu Hsieh, Alex Krotz, Roel Tempelaar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 221104 (2023)
https://doi.org/10.1063/5.0175145
Published: December 2023
View article titled, Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom
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Includes: Supplementary data
Journal Articles

State-to-state rovibrational transition rates for CO2 in the bend mode in collisions with He atoms

Taha Selim, Ad van der Avoird, Gerrit C. Groenenboom
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164310 (2023)
https://doi.org/10.1063/5.0174787
Published: October 2023
View article titled, State-to-state rovibrational transition rates for CO<sub>2</sub> in the bend mode in collisions with He atoms
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Includes: Supplementary data
Journal Articles

Investigation of fullerene cluster growth mechanisms by carbon atom addition using classical molecular dynamics

A. Allouch, J. Mougenot, A. Michau, S. Prasanna, P. Brault, F. Maurel, K. Hassouni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154303 (2023)
https://doi.org/10.1063/5.0166116
Published: October 2023
View article titled, Investigation of fullerene cluster growth mechanisms by carbon atom addition using classical molecular dynamics
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Includes: Supplementary data
Journal Articles

Inelastic scattering of OH from a liquid PFPE surface: Resolution of correlated speed and angular distributions

Maksymilian J. Roman, Adam G. Knight, Daniel R. Moon, Paul D. Lane, Stuart J. Greaves, Matthew L. Costen, Kenneth G. McKendrick
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244704 (2023)
https://doi.org/10.1063/5.0153314
Published: June 2023
View article titled, Inelastic scattering of OH from a liquid PFPE surface: Resolution of correlated speed and angular distributions
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Includes: Supplementary data
Journal Articles

Energy-conserving coupled trajectory mixed quantum–classical dynamics

Evaristo Villaseco Arribas, Neepa T. Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 161105 (2023)
https://doi.org/10.1063/5.0149116
Published: April 2023
View article titled, Energy-conserving coupled trajectory mixed quantum–classical dynamics
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Journal Articles

Selecting resonances in molecular scattering by anti-Zeno effect

Hanwei Yang, Zunqi Li, Songbin Zhang, Lushuai Cao, Zeji Zhang, Sizhe Li, Gaoren Wang, Haitan Xu, Zheng Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 154302 (2023)
https://doi.org/10.1063/5.0144665
Published: April 2023
View article titled, Selecting resonances in molecular scattering by anti-Zeno effect
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Journal Articles

Ice phonon spectra and Bayes inference: A gateway to a new understanding of terahertz sound propagation in water

A. De Francesco, F. Formisano, L. Scaccia, E. Guarini, U. Bafile, A. Alatas, S. T. Lynch, A. Cunsolo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134509 (2023)
https://doi.org/10.1063/5.0141372
Published: April 2023
View article titled, Ice phonon spectra and Bayes inference: A gateway to a new understanding of terahertz sound propagation in water
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Includes: Supplementary data