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Journal Articles

Dynamics of sterically hindered F− + i-C3H7Cl reaction: An enhancement of indirect mechanisms

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Wenqing Zhen, Gang Fu, Li Yang, Hongyi Wang, Li Sheng, Jianmin Sun, Jiaxu Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184305 (2025)
https://doi.org/10.1063/5.0258329
Published: May 2025
View articletitled, Dynamics of sterically hindered F− + i-C3H7Cl reaction: An enhancement of indirect mechanisms
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Journal Articles

State-to-state integral cross sections for the Cl + CHD3 (vCH = 0,1) → HCl + CD3 reactions

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Shu Liu, Dong H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074307 (2025)
https://doi.org/10.1063/5.0256166
Published: February 2025
View articletitled, State-to-state integral cross sections for the Cl + CHD3 (vCH = 0,1) → HCl + CD3 reactions
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Journal Articles

Reactive rate coefficients and machine learning predictions for O(3P) + C2(X1Σg+) collisions on an accurate PIP-NN potential energy surface

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Xia Huang, Guosen Wang, Changmin Guo, Xinlu Cheng, Hong Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064307 (2025)
https://doi.org/10.1063/5.0244191
Published: February 2025
View articletitled, Reactive rate coefficients and machine learning predictions for O(3P) + C2(X1Σg+) collisions on an accurate PIP-NN potential energy surface
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Journal Articles

Atomistic dynamics of elimination and substitution driven by entrance channel

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Li Yang, Siwei Zhao, Hongyi Wang, Gang Fu, Wenqing Zhen, Xiang Bai, Jiaxu Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024304 (2025)
https://doi.org/10.1063/5.0245151
Published: January 2025
View articletitled, Atomistic dynamics of elimination and substitution driven by entrance channel
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Journal Articles

Automated potential energy surface development and quasi-classical dynamics for the F− + SiH3I system

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Balázs J. Molnár, Attila Á. Dékány, Gábor Czakó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194306 (2024)
https://doi.org/10.1063/5.0238366
Published: November 2024
View articletitled, Automated potential energy surface development and quasi-classical dynamics for the F− + SiH3I system
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Journal Articles

Reactive scattering of H2 on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation

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Bauke Smits, Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Jörg Meyer, Mark F. Somers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154702 (2024)
https://doi.org/10.1063/5.0231559
Published: October 2024
View articletitled, Reactive scattering of H2 on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation
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Journal Articles

Low temperature dynamics of H + HeH + →  H 2 + + He reaction: On the importance of long-range interaction

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Jayakrushna Sahoo, Duncan Bossion, Tomás González-Lezana, Dahbia Talbi, Yohann Scribano
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144312 (2024)
https://doi.org/10.1063/5.0233558
Published: October 2024
View articletitled, Low temperature dynamics of H + HeH + →  H 2 + + He reaction: On the importance of long-range interaction
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Journal Articles

A new ground electronic state potential energy surface of HeLiH+: Analytical representation and investigation of the dynamics of He + LiH+ (v = 0, j = 0) → LiHe+ + H reaction

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Ajay Mohan Singh Rawat, Mohammed Alamgir, Sugata Goswami, Susanta Mahapatra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124308 (2024)
https://doi.org/10.1063/5.0230496
Published: September 2024
View articletitled, A new ground electronic state potential energy surface of HeLiH+: Analytical representation and investigation of the dynamics of He + LiH+ (v = 0, j = 0) → LiHe+ + H reaction
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Journal Articles

Intracluster reaction dynamics of NO+(H2O)n

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Hiroto Tachikawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094306 (2024)
https://doi.org/10.1063/5.0221836
Published: September 2024
View articletitled, Intracluster reaction dynamics of NO+(H2O)n
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Journal Articles

Dynamics of the Cl + CH3CN reaction on an automatically-developed full-dimensional ab initio potential energy surface

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Petra Tóth, Tímea Szűcs, Tibor Győri, Gábor Czakó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084304 (2024)
https://doi.org/10.1063/5.0220917
Published: August 2024
View articletitled, Dynamics of the Cl + CH3CN reaction on an automatically-developed full-dimensional ab initio potential energy surface
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Journal Articles

Non-adiabatic dynamics studies of the C+(2P1/2, 3/2) + H2 reaction: Based on global diabatic potential energy surfaces of CH2+

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Wentao Li, Bin Dong, Xianghong Niu, Meishan Wang, Yong Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 074302 (2024)
https://doi.org/10.1063/5.0223199
Published: August 2024
View articletitled, Non-adiabatic dynamics studies of the C+(2P1/2, 3/2) + H2 reaction: Based on global diabatic potential energy surfaces of CH2+
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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 articletitled, 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

On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K

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Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Bauke Smits, Jörg Meyer, Mark F. Somers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014306 (2024)
https://doi.org/10.1063/5.0217639
Published: July 2024
View articletitled, On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K
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Journal Articles

Consideration of the dielectric response for radiation chemistry simulations

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Tomohiro Toigawa, Takeshi Kai, Yuta Kumagai, Akinari Yokoya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214119 (2024)
https://doi.org/10.1063/5.0211089
Published: June 2024
View articletitled, Consideration of the dielectric response for radiation chemistry simulations
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Journal Articles

Automated potential energy surface development and comprehensive dynamics for the F + CH3NH2 reaction

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Tímea Szűcs, Gábor Czakó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064304 (2024)
https://doi.org/10.1063/5.0191398
Published: February 2024
View articletitled, Automated potential energy surface development and comprehensive dynamics for the F + CH3NH2 reaction
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Journal Articles

Theoretical study of the O(3P) + CN(X2 Σ + ) → CO(X1Σ+) + N(2D)/N(4S) reactions

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Dandan Lu, Márcio O. Alves, Breno R. L. Galvão, Hua Guo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064302 (2024)
https://doi.org/10.1063/5.0188867
Published: February 2024
View articletitled, Theoretical study of the O(3P) + CN(X2 Σ + ) → CO(X1Σ+) + N(2D)/N(4S) reactions
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Includes: Supplementary data
Journal Articles

Vibrational mode-specificity in the dynamics of the OH− + CH3I multi-channel reaction

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Domonkos A. Tasi, Gábor Czakó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044305 (2024)
https://doi.org/10.1063/5.0189561
Published: January 2024
View articletitled, Vibrational mode-specificity in the dynamics of the OH− + CH3I multi-channel reaction
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Includes: Supplementary data
Journal Articles

High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction

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Xin Xu, Shu Liu, Jun Chen, Dong H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 041101 (2024)
https://doi.org/10.1063/5.0187094
Published: January 2024
View articletitled, High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction
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Includes: Supplementary data
Journal Articles

On committor functions in milestoning

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Xiaojun Ji, Ru Wang, Hao Wang, Wenjian Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244115 (2023)
https://doi.org/10.1063/5.0180513
Published: December 2023
View articletitled, On committor functions in milestoning
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Journal Articles

Quasi-classical trajectory analysis of three-body collision induced recombination in neutral nitrogen and oxygen

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Eric C. Geistfeld, Erik Torres, Thomas Schwartzentruber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154111 (2023)
https://doi.org/10.1063/5.0163942
Published: October 2023
View articletitled, Quasi-classical trajectory analysis of three-body collision induced recombination in neutral nitrogen and oxygen
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