Zobrazeno 1 - 10
of 3 170
pro vyhledávání: '"Cabrera, Luis"'
Autor:
de Armas-Morejón, Carlos Manuel, Larsen, Ask Hjorth, Montero-Cabrera, Luis A., Rubio, Angel, Jornet-Somoza, Joaquim
This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time during expens
Externí odkaz:
http://arxiv.org/abs/2210.10700
Autor:
Montero-Cabrera, Luis A., Montero-Alejo, Ana L., Aspuru-Guzik, Alan, García de la Vega, José M., Piris, Mario, Díaz-Fernández, Lourdes A., Pérez-Badell, Yoana, Guerra-Barroso, Alberto, Alfonso-Ramos, Javier E., Rodríguez, Javier, Fuentes, María E., de Armas, Carlos M.
Publikováno v:
Journal of Chemical Physics; 6/7/2024, Vol. 160 Issue 21, p1-15, 15p
Autor:
de Armas-Morejón, Carlos Manuel, Montero-Cabrera, Luis A., Rubio, Angel, Jornet-Somoza, Joaquim
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled Cluster) o
Externí odkaz:
http://arxiv.org/abs/2205.12074
Autor:
Carrasco Cabrera, Luis (AUTHOR), Di Piazza, Giulio (AUTHOR), Dujardin, Bruno (AUTHOR), Marchese, Emanuela (AUTHOR), Medina Pastor, Paula (AUTHOR)
Publikováno v:
EFSA Journal. Apr2024, Vol. 22 Issue 4, p1-91. 91p.