Zhenggang Lan

An automated analytical framework for identifying reaction channels and structural evolution in multi-channel nonadiabatic dynamics: Combining dimensionality reduction, clustering, and information entropy

The automatic identification of reaction channels and key nuclear motions from nonadiabatic dynamics simulations remains a major challenge. Traditional manual analysis is inefficient and relies heavily on expert intuition, creating a bottleneck for interpreting complex photochemi...

Systematic Constructionof Chemical Reaction Networks:An Automated Nanoreactor Approach Powered by Integrated TemperingSampling

Abstract The systematic construction of complex reaction networks from given reactants remains a fundamental challenge in computational chemistry. To address this, we introduce a fully automated and generally applicable workflow centered on integrated tempering sampling (ITS) wit...