most citedA Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

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A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

Jakub Martinka, Lina Zhang, Yi-Fan Hou +4

Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH).…