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physics.chem-ph2026
A strategic roadmap for an atomistic machine-learning ecosystem
Jörg Behler, Michele Ceriotti, Cecilia Clementi +47
Data-driven machine learning (ML) techniques have become an essential tool in many domains of science. Their application to atomistic simulations of matter is particularly widespre…
physics.chem-ph2023★ 6 cited
Isotope effects in the electronic spectra of ammonia from ab initio semiclassical dynamics
Ēriks Klētnieks, Yannick Calvino Alonso, Jiří J. L. Vaníček
Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating vibrationally resolved electronic spectra of molecules with weakly anh…