Rosendo Valero

Consistent van der Waals Radii for the Whole Main Group

Manjeera Mantina, Adam Chamberlin, Rosendo Valero et al. · The Journal of Physical Chemistry A · 2009 · 1.8K citations · Full text

Natural Sciences, Chemistry, Physics +17

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

Denis Jacquemin, Éric A. Perpète, Ilaria Ciofini et al. · Journal of Chemical Theory and Computation · 2010 · 450 citations

Natural Sciences, Chemistry, Physics +15

An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations

Ángel Morales‐García, Rosendo Valero, Francesc Illas · The Journal of Physical Chemistry C · 2017 · 291 citations · Full text

Natural Sciences, Materials Science, Physics +17

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

Rosendo Valero, R. Costa, Ibério de P. R. Moreira et al. · The Journal of Chemical Physics · 2008 · 269 citations

Natural Sciences, Chemistry, Computational Chemistry +16

Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

Aliaksei Mazheika, Yang‐Gang Wang, Rosendo Valero et al. · Nature Communications · 2022 · 138 citations · Full text

Natural Sciences, Chemistry, Materials Science +17