Molecular Reaction Dynamics by Theory
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The joint work on the N4 PES with Profs. Truhlar and Guo has been accepted by JCTC!!! Our first JCTC paper!!!
01.07.2020
“Many-Body Permutationally-Invariant-Polynomial Neural-Network Potential Energy Surface for N4”, Jun Li#,*, Zoltan Varga#, Donald G. Truhlar*, and Hua Guo*
Our Special Issue Article (invited) has been accepted for publication in JPCA!!! Congratulations to Dandan Lu!!!
12.06.2020
Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance
Dandan Lu1,2, Jörg Behler2 and Jun Li1,2*
The JPCLett Perspective with Profs. Jiang and Guo has been accepted!!!
10.06.2020
High-Fidelity Potential Energy Surfaces for Gas Phase and Gas-Surface Scattering Processes from Machine Learning
Bin Jiang,1,* Jun Li,2,* and Hua Guo3,*
Our work has been accepted for publication in CCS. Chem.!!! Congratulations to Dandan Lu!!!
10.05.2020
Comprehensive Dynamical Investigations on the Cl + CH3OH → HCl + CH3O/CH2OH Reaction: Validation of Experiment and Dynamical Insights
Dandan Lu1, Jun Li1,*, and Hua Guo2,*
CCS Chem
Our joint paper with Hongbo Ning has been accepted by PCCP! Congratulations to Wenrui Li!
06.02.2020
Reaction pathways and kinetics study on syngas combustion system: CO + HO2 in H2O environment
https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp06642j#!divAbstract
Our joint paper with Hongwei Song, Daiqian Xie, Hua Guo, has been accepted for publication in the Journal of the American Chemical Society! Congratulations to Yang Liu!
03.02.2020
Mode Specificity in the OH + HO2 → H2O + O2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode
https://pubs.acs.org/doi/10.1021/jacs.9b12467
Abstract
Our joint work with Xiaoqing Zeng, Joseph S. Francisco, has been accepted for publication in the Journal of the American Chemical Society! Congratulations to Jie Qin!
15.01.2020
Capture of the Sulfur Monoxide–Hydroxyl Radical Complex (•OH···OS)
https://pubs.acs.org/doi/10.1021/jacs.9b12152
Our joint work with Yi Chen has been accepted by Chemical Engineering Journal !!!
11.01.2020
Exceptional Levofloxacin Removal Using Biochar-Derived Porous Carbon Sheets: Mechanisms and Density-Functional-Theory Calculation
https://www.sciencedirect.com/science/article/abs/pii/S1385894720300942?via%3Dihub
Our paper has been accepted for publication in the PCCP! Congratulations to Yang Liu!
30.11.2019
An Accurate Potential Energy Surface and Ring Polymer Molecular Dynamics Study of the Cl + CH4 → HCl + CH3 Reaction
https://pubs.rsc.org/en/content/articlelanding/2020/CP/C9CP05693A#!divAbstract
Our paper has been accepted by Chinese Journal of Chemical Physics: Part of the special topic on "the 3rd Asian Workshop on Molecular Spectroscopy"
28.11.2019
Ro-vibrational spectra of the simplest deuterated criegee intermediate CD2OO
https://cps.scitation.org/doi/abs/10.1063/1674-0068/cjcp1911195
Yang Liu's paper has been accepted by PCCP! Congratulations!
07.10.2019
An Accurate Full-dimensional Permutationally Invariant Potential Energy Surface for the Interaction between H2O and CO
https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp04405a#!divAbstract
Our joint work with Hua Guo has been accepted by Chemical Science !!! Congratulations to Dandan Lu !!!
08.07.2019
Stereodynamical Control of Product Branching in Multi-Channel Barrierless Hydrogen Abstraction of CH3OH by F
https://pubs.rsc.org/en/content/articlelanding/2019/sc/c9sc02445j#!divAbstract
Joint work with Robert E. Continetti and Hua Guo has been accepted by JPCA!!!
30.05.2019
Photoelectron-Photofragment Coincidence Studies on the Dissociation Dynamics of the OH-CH4 Complex
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Our joint paper with Hongwei Song, Daiqian Xie, has been accepted by PCCP! Congratulations!
21.05.2019
Anomalous Kinetics of the Reaction between OH and HO2 on an Accurate Triplet State Potential Energy Surface
https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp01553a#!divAbstract
