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Journal Articles

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

Shu Liu, Dong H. Zhang

J. Chem. Phys. 162, 074307 (2025)

https://doi.org/10.1063/5.0256166

Published: February 2025

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

Journal Articles

Reactive rate coefficients and machine learning predictions for O(³P) + C₂(X¹Σ_g⁺) collisions on an accurate PIP-NN potential energy surface

Xia Huang, Guosen Wang, Changmin Guo, Xinlu Cheng, Hong Zhang

J. Chem. Phys. 162, 064307 (2025)

https://doi.org/10.1063/5.0244191

Published: February 2025

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

Journal Articles

Atomistic dynamics of elimination and substitution driven by entrance channel

Li Yang, Siwei Zhao, Hongyi Wang, Gang Fu, Wenqing Zhen, Xiang Bai, Jiaxu Zhang

J. Chem. Phys. 162, 024304 (2025)

https://doi.org/10.1063/5.0245151

Published: January 2025

View article titled, Atomistic dynamics of elimination and substitution driven by entrance channel

Journal Articles

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

Balázs J. Molnár, Attila Á. Dékány, Gábor Czakó

J. Chem. Phys. 161, 194306 (2024)

https://doi.org/10.1063/5.0238366

Published: November 2024

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

Journal Articles

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

Bauke Smits, Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Jörg Meyer, Mark F. Somers

J. Chem. Phys. 161, 154702 (2024)

https://doi.org/10.1063/5.0231559

Published: October 2024

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

Journal Articles

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

Jayakrushna Sahoo, Duncan Bossion, Tomás González-Lezana, Dahbia Talbi, Yohann Scribano

J. Chem. Phys. 161, 144312 (2024)

https://doi.org/10.1063/5.0233558

Published: October 2024

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

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

Ajay Mohan Singh Rawat, Mohammed Alamgir, Sugata Goswami, Susanta Mahapatra

J. Chem. Phys. 161, 124308 (2024)

https://doi.org/10.1063/5.0230496

Published: September 2024

View article titled, 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

Journal Articles

Intracluster reaction dynamics of NO⁺(H₂O)_n

Hiroto Tachikawa

J. Chem. Phys. 161, 094306 (2024)

https://doi.org/10.1063/5.0221836

Published: September 2024

View article titled, Intracluster reaction dynamics of NO+(H2O)n

Journal Articles

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

Petra Tóth, Tímea Szűcs, Tibor Győri, Gábor Czakó

J. Chem. Phys. 161, 084304 (2024)

https://doi.org/10.1063/5.0220917

Published: August 2024

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

Journal Articles

Construction of diabatic potential energy surfaces for the SiH₂⁺ system and dynamics studies of the Si⁺(²P_{1/2, 3/2}) + H₂ reaction

Wentao Li, Yongping Liang, Xianghong Niu, Di He, Wei Xing, Yong Zhang

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

Journal Articles

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

Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Bauke Smits, Jörg Meyer, Mark F. Somers

J. Chem. Phys. 161, 014306 (2024)

https://doi.org/10.1063/5.0217639

Published: July 2024

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

Journal Articles

Consideration of the dielectric response for radiation chemistry simulations

Tomohiro Toigawa, Takeshi Kai, Yuta Kumagai, Akinari Yokoya

J. Chem. Phys. 160, 214119 (2024)

https://doi.org/10.1063/5.0211089

Published: June 2024

View article titled, Consideration of the dielectric response for radiation chemistry simulations

Journal Articles

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

Tímea Szűcs, Gábor Czakó

J. Chem. Phys. 160, 064304 (2024)

https://doi.org/10.1063/5.0191398

Published: February 2024

View article titled, Automated potential energy surface development and comprehensive dynamics for the F + CH3NH2 reaction

Journal Articles

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

Dandan Lu, Márcio O. Alves, Breno R. L. Galvão, Hua Guo

J. Chem. Phys. 160, 064302 (2024)

https://doi.org/10.1063/5.0188867

Published: February 2024

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

Includes: Supplementary data

Journal Articles

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

Domonkos A. Tasi, Gábor Czakó

J. Chem. Phys. 160, 044305 (2024)

https://doi.org/10.1063/5.0189561

Published: January 2024

View article titled, Vibrational mode-specificity in the dynamics of the OH− + CH3I multi-channel reaction

Includes: Supplementary data

Journal Articles

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

Xin Xu, Shu Liu, Jun Chen, Dong H. Zhang

J. Chem. Phys. 160, 041101 (2024)

https://doi.org/10.1063/5.0187094

Published: January 2024

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

Includes: Supplementary data

Journal Articles

On committor functions in milestoning

Xiaojun Ji, Ru Wang, Hao Wang, Wenjian Liu

J. Chem. Phys. 159, 244115 (2023)

https://doi.org/10.1063/5.0180513

Published: December 2023

View article titled, On committor functions in milestoning

Journal Articles

ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl + CH₃NH₂ reaction

Tímea Szűcs, Gábor Czakó

J. Chem. Phys. 159, 134306 (2023)

https://doi.org/10.1063/5.0166680

Published: October 2023

View article titled, ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl + CH3NH2 reaction

Includes: Supplementary data

Journal Articles

Coupled three-dimensional quantum mechanical wave packet study of proton transfer in H 2 + + He collisions on accurate ab initio two-state diabatic potential energy surfaces

Koushik Naskar, Sandip Ghosh, Satrajit Adhikari, Michael Baer, Narayanasami Sathyamurthy

J. Chem. Phys. 159, 034302 (2023)

https://doi.org/10.1063/5.0155646

Published: July 2023

View article titled, Coupled three-dimensional quantum mechanical wave packet study of proton transfer in H 2 + + He collisions on accurate ab initio two-state diabatic potential energy surfaces

Includes: Supplementary data

Journal Articles

Exhaustive state-specific dissociation study of the N 2 ( Σ g + 1 ) + N ( S 4 ) system using QCT combined with a neural network method

Kun-Ming Gu, Hong Zhang, Xin-Lu Cheng

J. Chem. Phys. 158, 244302 (2023)

https://doi.org/10.1063/5.0151331

Published: June 2023

View article titled, Exhaustive state-specific dissociation study of the N 2 ( Σ g + 1 ) + N ( S 4 ) system using QCT combined with a neural network method

Includes: Supplementary data

NARROW

Topics

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

Reactive rate coefficients and machine learning predictions for O(³P) + C₂(X¹Σ_g⁺) collisions on an accurate PIP-NN potential energy surface

Atomistic dynamics of elimination and substitution driven by entrance channel

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

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

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

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

Intracluster reaction dynamics of NO⁺(H₂O)_n

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

Construction of diabatic potential energy surfaces for the SiH₂⁺ system and dynamics studies of the Si⁺(²P_{1/2, 3/2}) + H₂ reaction

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

Consideration of the dielectric response for radiation chemistry simulations

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

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

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

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

On committor functions in milestoning

ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl + CH₃NH₂ reaction

Coupled three-dimensional quantum mechanical wave packet study of proton transfer in H 2 + + He collisions on accurate ab initio two-state diabatic potential energy surfaces

Exhaustive state-specific dissociation study of the N 2 ( Σ g + 1 ) + N ( S 4 ) system using QCT combined with a neural network method

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