415 citations · 467 across the 9 of their papers we have counts for
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cond-mat.mtrl-sci2022
A basic electro-topological descriptor for the prediction of organic molecule geometries by simple machine learning
Carlos Manuel de Armas-Morejón, Ask Hjorth Larsen, Luis A. Montero-Cabrera +2
This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformatio…
cond-mat.mtrl-sci2022★ 7 cited
Electronic Descriptors for Supervised Spectroscopic Predictions
Carlos Manuel de Armas-Morejón, Luis A. Montero-Cabrera, Angel Rubio +1
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally…