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physics.chem-ph2025★ 4 cited
Transferability and interpretability of vibrational normalizing-flow coordinates
Emil Vogt, Álvaro Fernández Corral, Yahya Saleh +1
The choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recen…
physics.chem-ph2023★ 9 cited
Computing excited states of molecules using normalizing flows
Yahya Saleh, Álvaro Fernández Corral, Emil Vogt +3
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describin…