7 citations · 7 across the 3 of their papers we have counts for
3 papers
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…
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…
A survey of the parallel performance and the accuracy of Poisson solvers for electronic structure calculations
Pablo García-Risueño, Joseba Alberdi-Rodriguez, Micael J. T. Oliveira +5
We present an analysis of different methods to calculate the classical electrostatic Hartree potential created by charge distributions. Our goal is to provide the reader with an es…