Molecular Reaction Dynamics by Theory | 新闻 | 重庆大学

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*, JCTC

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 Lu^1,2, Jörg Behler² and Jun Li^1,2*

https://pubs.acs.org/doi/10.1021/acs.jpca.0c04182

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 Guo^3,*

https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00989

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 Li^1,*, and Hua Guo^2,*

CCS Chem. 2020, 2, 1–13

Our recent JACS Communication was selected to be featured in JACS Spotlights!

28.02.2020

Spotlights on Recent JACS Publications

https://pubs.acs.org/doi/10.1021/jacs.0c02428?utm_source=SendGrid_ealert&utm_medium=ealert&utm_campaign=TOC_jacsat_v142_i10&ref=SendGrid_ealert_TOC_jacsat_v142_i10

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

Abstract Image

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