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physics.chem-ph2025★ 1 cited
Systematically improved potential energy surfaces via sinNN models and sparse grid sampling
Antoine Aerts
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MC…
physics.chem-ph2022★ 7 cited
Intramolecular Vibrational Redistribution in Formic Acid and its Deuterated Forms
Antoine Aerts, Alex Brown, Fabien Gatti
The intramolecular vibrational relaxation dynamics of formic acid and its deuterated isotopologues is simulated on the full-dimensional potential energy surface of Richter and Carb…