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physics.chem-ph2025
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…
physics.chem-ph2025★ 9 cited
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…