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physics.chem-ph2026
Extrapolating Collisional Rate Coefficients for Molecules of Astrophysical Interest Using Neural Networks
Yigit Ergen, Jérôme Loreau
State-to-state rate coefficients for inelastic molecular collisions are essential inputs for non-local thermodynamic equilibrium radiative transfer models, yet their computation us…
physics.chem-ph2026
Smite: A quasiclassical trajectory (QCT) program for bimolecular collisions and unimolecular dynamics on ab-initio, and machine-learned potential energy surfaces
Péter Szabó, Jenne van Veerdeghem, Jérôme Loreau +2
We present Smite, a Python toolkit for quasiclassical trajectory (QCT) simulations of reactive and inelastic bimolecular collisions, unimolecular dynamics, and molecular collisions…