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Journal Articles

Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility

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Sanyam, Anirban Mondal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184702 (2025)
https://doi.org/10.1063/5.0265890
Published: May 2025
View articletitled, Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility
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Journal Articles

Coupled-trajectory surface hopping with sign consistency

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Rixin Xie, Zhecun Shi, Linjun Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164103 (2025)
https://doi.org/10.1063/5.0264049
Published: April 2025
View articletitled, Coupled-trajectory surface hopping with sign consistency
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Journal Articles

A general formalism to describe the stereodynamics of bond axis orientation in the scattering of a linear molecule with an atom

Open Access
Max McCrea, Matt Strutton, Josh Featherstone, Cornelia G. Heid, Mark Brouard, Pablo G. Jambrina, F. Javier Aoiz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154306 (2025)
https://doi.org/10.1063/5.0261118
Published: April 2025
View articletitled, A general formalism to describe the stereodynamics of bond axis orientation in the scattering of a linear molecule with an atom
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Journal Articles

Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions

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Breno R. L. Galvão, Márcio O. Alves, Dandan Lu, Hua Guo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154301 (2025)
https://doi.org/10.1063/5.0260316
Published: April 2025
View articletitled, Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions
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Journal Articles

Quantum calculation of the quasi-equilibrium constant involved in the formation of 49O3

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G. Guillon, P. Honvault
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144307 (2025)
https://doi.org/10.1063/5.0252876
Published: April 2025
View articletitled, Quantum calculation of the quasi-equilibrium constant involved in the formation of 49O3
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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

Assessing the performance of coupled-trajectory schemes on full-dimensional two-state linear vibronic coupling models

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Peter Schürger, Lea M. Ibele, David Lauvergnat, Federica Agostini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104117 (2025)
https://doi.org/10.1063/5.0252505
Published: March 2025
View articletitled, Assessing the performance of coupled-trajectory schemes on full-dimensional two-state linear vibronic coupling models
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Journal Articles

Photoexcited dynamics of the valence states of norbornadiene

Open Access
J. C. Cooper, C. Y. Z. Brown, J. Kára, A. Kirrander
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094102 (2025)
https://doi.org/10.1063/5.0246270
Published: March 2025
View articletitled, Photoexcited dynamics of the valence states of norbornadiene
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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 articletitled, Ab initio spin-mapping non-adiabatic dynamics simulations of photochemistry
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Journal Articles

Simulating nonadiabatic dynamics in benzophenone: Tracing internal conversion through photoelectron spectra

Open Access
Lorenzo Restaino, Thomas Schnappinger, Markus Kowalewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084301 (2025)
https://doi.org/10.1063/5.0250153
Published: February 2025
View articletitled, Simulating nonadiabatic dynamics in benzophenone: Tracing internal conversion through photoelectron spectra
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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

The evolution of the Amber additive protein force field: History, current status, and future

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Xianwei Wang, Danyang Xiong, Yueqing Zhang, Jihang Zhai, Yu-Cheng Gu, Xiao He
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 030901 (2025)
https://doi.org/10.1063/5.0227517
Published: January 2025
View articletitled, The evolution of the Amber additive protein force field: History, current status, and future
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Journal Articles

Self-consistent electron density with shell structure using neural network-based Pauli potential

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Aparna Gangwar, Satya S. Bulusu, Amit Kumar Das, Arup Banerjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034109 (2025)
https://doi.org/10.1063/5.0239416
Published: January 2025
View articletitled, Self-consistent electron density with shell structure using neural network-based Pauli potential
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Journal Articles

Enhanced sampling of robust molecular datasets with uncertainty-based collective variables

Open Access
Aik Rui Tan, Johannes C. B. Dietschreit, Rafael Gómez-Bombarelli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034114 (2025)
https://doi.org/10.1063/5.0246178
Published: January 2025
View articletitled, Enhanced sampling of robust molecular datasets with uncertainty-based collective variables
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Journal Articles

The role of spin diffusion in endogenous metal ions DNP

Open Access
Ilia B. Moroz, Daniel Jardón-Álvarez, Michal Leskes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024201 (2025)
https://doi.org/10.1063/5.0238111
Published: January 2025
View articletitled, The role of spin diffusion in endogenous metal ions DNP
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Journal Articles

Magic-NOVEL: Suppressing electron–electron coupling effects in pulsed DNP

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Amaria Javed, Marwa Yaser Ghazi, Venkata SubbaRao Redrouthu, Asif Equbal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014202 (2025)
https://doi.org/10.1063/5.0241288
Published: January 2025
View articletitled, Magic-NOVEL: Suppressing electron–electron coupling effects in pulsed DNP
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Journal Articles

A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: Surface hopping with electronic inertial effects

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Xuezhi Bian, Yanze Wu, Tian Qiu, Zhen Tao, Joseph E. Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234114 (2024)
https://doi.org/10.1063/5.0242673
Published: December 2024
View articletitled, A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: Surface hopping with electronic inertial effects
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Journal Articles

A windowed mean trajectory approximation for condensed phase dynamics

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Kritanjan Polley
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214110 (2024)
https://doi.org/10.1063/5.0234653
Published: December 2024
View articletitled, A windowed mean trajectory approximation for condensed phase dynamics
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Journal Articles

Interband and intraband transitions, as well as charge mobility in driven two-band model with electron–phonon coupling

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Yu Wang, Wenjie Dou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204104 (2024)
https://doi.org/10.1063/5.0233477
Published: November 2024
View articletitled, Interband and intraband transitions, as well as charge mobility in driven two-band model with electron–phonon coupling
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Journal Articles

Molecular models of PM6 for non-fullerene acceptor organic solar cells: How DAD and ADA structures impact charge separation and charge recombination

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Puttipong Pananusorn, Hikaru Sotome, Hiroki Uratani, Fumitaka Ishiwari, Khamphee Phomphrai, Akinori Saeki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184710 (2024)
https://doi.org/10.1063/5.0227785
Published: November 2024
View articletitled, Molecular models of PM6 for non-fullerene acceptor organic solar cells: How DAD and ADA structures impact charge separation and charge recombination
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