39 citations · 52 across the 10 of their papers we have counts for
12 papers
Nonadiabatic Molecular Dynamics on Real-time Excited-State Surfaces via Machine Learning Hamiltonians
Changwei Zhang, Yang Zhong, Zhi-Guo Tao +6
Simulating the coupled, nonequilibrium dynamics of electrons and nuclei is a central challenge in chemistry, physics, and materials science, governing phenomena from photocatalysis…
A quantum chemistry dataset containing S0-S1 conical-intersection structures of 259k molecules
Jiahui Zhang, Yifei Zhu, Chuqiao Feng +3
Conical intersections are key to photoinduced reactions, but comprehensive datasets of their structures remain rare. To address this gap, we built the QCDGE-CI dataset, which conta…
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
An Automated Framework for Analyzing Structural Evolution in On-the-fly Non-adiabatic Molecular Dynamics Using Autoencoder and Multiple Molecular Descriptors
Hangxu Liu, Yifei Zhu, Zhenggang Lan
A major challenge in nonadiabatic molecular dynamics is to automatically and objectively identify the key reaction coordinates that drive molecules toward distinct excited-state de…
Chemistry-Enhanced Diffusion-Based Framework for Small-to-Large Molecular Conformation Generation
Yifei Zhu, Jiahui Zhang, Jiawei Peng +3
Obtaining 3D conformations of realistic polyatomic molecules at the quantum chemistry level remains challenging, and although recent machine learning advances offer promise, predic…
Super-resolution femtosecond electron diffraction reveals electronic and nuclear dynamics at conical intersections
Hui Jiang, Juanjuan Zhang, Tianyu Wang +9
Conical intersections play a pivotal role in excited-state quantum dynamics. Capturing transient molecular structures near conical intersections remains challenging due to the rapi…