25 citations · 37 across the 6 of their papers we have counts for
5 papers · 1 filter
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…
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…
QCDGE database, Quantum Chemistry Database with Ground- and Excited-state Properties of 450 Kilo Molecules
Yifei Zhu, Mengge Li, Chao Xu +1
Due to rapid advancements in deep learning techniques, the demand for large-volume high-quality databases grows significantly in chemical research. We developed a quantum-chemistry…
Automated Exploration of Reaction Network and Mechanism via Meta-dynamics Nanoreactor
Yutai Zhang, Chao Xu, Zhenggang Lan
We developed an automated approach to construct the complex reaction network and explore the reaction mechanism for several reactant molecules. The nanoreactor type molecular dynam…
An automatic approach to explore multi-reaction mechanism for medium-sized bimolecular reactions via collision dynamics simulations and transition state searches
Qinghai Cui, Jiawei Peng, Chao Xu +1
We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-ene…