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physics.chem-ph2024★ 17 cited
Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials
Arif Ullah, Yuxinxin Chen, Pavlo O. Dral
The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viab…
physics.chem-ph2024
AI-enhanced on-the-fly simulation of nonlinear time-resolved spectra
Sebastian V. Pios, Maxim F. Gelin, Arif Ullah +2
Time-resolved spectroscopy is an important tool for unraveling the minute details of structural changes of molecules of biological and technological significance. The nonlinear fem…