Person
Yannick Calvino Alonso
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Benchmarking machine-readable vectors of chemical reactions on computed activation barriers
Ksenia Briling, Puck Elisabeth van Gerwen, Yannick Calvino Alonso, Malte Martin Franke
In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...
Royal Soc Chemistry2024Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics
Jiri Vanicek, Yannick Calvino Alonso, Eriks Kletnieks
Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating the vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the thawed Gaussia ...
2023