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Journal Articles

Ion velocity map imaging study of the charge transfers from N2+/N+ to H2O

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Qiang Guo, Yaya Zhi, Jie Hu, Shan Xi Tian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134303 (2025)
https://doi.org/10.1063/5.0254989
Published: April 2025
View articletitled, Ion velocity map imaging study of the charge transfers from N2+/N+ to H2O
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Journal Articles

Charge-symmetric and -asymmetric fragmentation dynamics of argon dimers in slow Ar8+–Ar2 collisions

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Md Abul Kalam Azad Siddiki, Kamal Kumar, Harpreet Singh, Jibak Mukherjee, Lokesh C. Tribedi, Deepankar Misra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224304 (2024)
https://doi.org/10.1063/5.0209104
Published: June 2024
View articletitled, Charge-symmetric and -asymmetric fragmentation dynamics of argon dimers in slow Ar8+–Ar2 collisions
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Journal Articles

A neural network parametrized coagulation rate model for <3 nm titanium dioxide nanoclusters

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Tomoya Tamadate, Suo Yang, Christopher J. Hogan, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084301 (2023)
https://doi.org/10.1063/5.0136592
Published: February 2023
View articletitled, A neural network parametrized coagulation rate model for &lt;3 nm titanium dioxide nanoclusters
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Includes: Supplementary data
Journal Articles

Full-dimensional automated potential energy surface development and dynamics for the OH + C2H6 reaction

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Balázs Gruber, Viktor Tajti, Gábor Czakó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074307 (2022)
https://doi.org/10.1063/5.0104889
Published: August 2022
View articletitled, Full-dimensional automated potential energy surface development and dynamics for the OH + C2H6 reaction
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Includes: Supplementary data
Journal Articles

Correlated rotational excitations in NO–CO inelastic collisions

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Guoqiang Tang, Matthieu Besemer, Jolijn Onvlee, Tijs Karman, Ad van der Avoird, Gerrit C. Groenenboom, Sebastiaan Y. T. van de Meerakker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 214304 (2022)
https://doi.org/10.1063/5.0092561
Published: June 2022
View articletitled, Correlated rotational excitations in NO–CO inelastic collisions
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Journal Articles

Predicting atomic-level reaction mechanisms for SN2 reactions via machine learning

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Fanbin Meng, Yan Li, Dunyou Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 224111 (2021)
https://doi.org/10.1063/5.0074422
Published: December 2021
View articletitled, Predicting atomic-level reaction mechanisms for SN2 reactions via machine learning
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Includes: Supplementary data
Journal Articles

Detailed quasiclassical dynamics of the F− + CH3Br reaction on an ab initio analytical potential energy surface

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Viktor Tajti, Tibor Győri, Gábor Czakó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 124301 (2021)
https://doi.org/10.1063/5.0065209
Published: September 2021
View articletitled, Detailed quasiclassical dynamics of the F− + CH3Br reaction on an ab initio analytical potential energy surface
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Journal Articles

Superposition-state N2+ produced in the intermolecular charge transfer from low-energy Ar+ to N2

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Jie Hu, Jing-Chen Xie, Chun-Xiao Wu, Shan Xi Tian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 234303 (2021)
https://doi.org/10.1063/5.0055002
Published: June 2021
View articletitled, Superposition-state N2+ produced in the intermolecular charge transfer from low-energy Ar+ to N2
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Journal Articles

Rainbow scattering in rotationally inelastic collisions of HCl and H2

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Masato Morita, Junxiang Zuo, Hua Guo, Naduvalath Balakrishnan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 104304 (2021)
https://doi.org/10.1063/5.0043658
Published: March 2021
View articletitled, Rainbow scattering in rotationally inelastic collisions of HCl and H2
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Includes: Supplementary data
Journal Articles

Accurate DMBE potential-energy surface for CNO(2A″) and rate coefficients in C(3P)+NO collisions

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M. O. Alves, C. E. M. Gonçalves, J. P. Braga, V. C. Mota, A. J. C. Varandas, B. R. L. Galvão
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 034303 (2021)
https://doi.org/10.1063/5.0031199
Published: January 2021
View articletitled, Accurate DMBE potential-energy surface for CNO(2A″) and rate coefficients in C(3P)+NO collisions
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Includes: Supplementary data
Journal Articles

Supercollisions of fast H-atom with ethylene on an accurate full-dimensional potential energy surface

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Yan-Lin Fu, Xiaoxiao Lu, Yong-Chang Han, Bina Fu, Dong H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 024302 (2021)
https://doi.org/10.1063/5.0033682
Published: January 2021
View articletitled, Supercollisions of fast H-atom with ethylene on an accurate full-dimensional potential energy surface
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Includes: Supplementary data
Journal Articles

Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations

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Reed Nieman, Riccardo Spezia, Bhumika Jayee, Timothy K. Minton, William L. Hase, Hua Guo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 184702 (2020)
https://doi.org/10.1063/5.0028253
Published: November 2020
View articletitled, Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations
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Includes: Supplementary data
Journal Articles

Theoretical investigation of the H + HD → D + H2 chemical reaction for astrophysical applications: A state-to-state quasi-classical study

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Duncan Bossion, Steve Ndengué, Hans-Dieter Meyer, Fabien Gatti, Yohann Scribano
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 081102 (2020)
https://doi.org/10.1063/5.0017697
Published: August 2020
View articletitled, Theoretical investigation of the H + HD → D + H2 chemical reaction for astrophysical applications: A state-to-state quasi-classical study
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Includes: Supplementary data
Journal Articles

Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water

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Bin Gu, Brian Cunningham, Daniel Muñoz Santiburcio, Fabiana Da Pieve, Emilio Artacho, Jorge Kohanoff
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 034113 (2020)
https://doi.org/10.1063/5.0014276
Published: July 2020
View articletitled, Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water
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Includes: Supplementary data
Journal Articles

Calculation of the ion–ion recombination rate coefficient via a hybrid continuum-molecular dynamics approach

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Tomoya Tamadate, Hidenori Higashi, Takafumi Seto, Christopher J. Hogan, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 094306 (2020)
https://doi.org/10.1063/1.5144772
Published: March 2020
View articletitled, Calculation of the ion–ion recombination rate coefficient via a hybrid continuum-molecular dynamics approach
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Includes: Supplementary data
Journal Articles

Excess thermal energy and latent heat in nanocluster collisional growth

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Huan Yang, Yannis Drossinos, Christopher J. Hogan, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 224304 (2019)
https://doi.org/10.1063/1.5129918
Published: December 2019
View articletitled, Excess thermal energy and latent heat in nanocluster collisional growth
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Includes: Supplementary data
Journal Articles

Chemisorption of aligned O2 on Ag(110)

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Mitsunori Kurahashi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 084702 (2019)
https://doi.org/10.1063/1.5111057
Published: August 2019
View articletitled, Chemisorption of aligned O2 on Ag(110)
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Journal Articles

Kinetic and dynamic studies of the H3+ + CO → H2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface

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Yongfa Zhu, Li Tian, Hongwei Song, Minghui Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 054311 (2019)
https://doi.org/10.1063/1.5110934
Published: August 2019
View articletitled, Kinetic and dynamic studies of the H3+ + CO → H2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface
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Includes: Supplementary data
Journal Articles

A theoretical study of Ar8+-acetylene collisions at 1.2 MeV: Ionization and dissociation dynamics

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W. Yu, C.-Z. Gao, T. Jiang, Y. Zou, J.-G. Wang, Y. Wu, B. Wei
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 124304 (2019)
https://doi.org/10.1063/1.5082729
Published: March 2019
View articletitled, A theoretical study of Ar8+-acetylene collisions at 1.2 MeV: Ionization and dissociation dynamics
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Journal Articles

Scattering of CO with H2O: Statistical and classical alternatives to close-coupling calculations

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J. Loreau, A. Faure, F. Lique
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 244308 (2018)
https://doi.org/10.1063/1.5036819
Published: June 2018
View articletitled, Scattering of CO with H2O: Statistical and classical alternatives to close-coupling calculations
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Includes: Supplementary data