Noemí Hernández-Haro

DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study

Noemí Hernández-Haro, Joaquín Ortega‐Castro, Y.B. Martynov et al. · Chemical Physics · 2018 · 111 citations

Materials Science, Lead-free Perovskites, Engineering +14

Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

Juan Frau, Noemí Hernández-Haro, Daniel Glossman‐Mitnik · Chemical Physics Letters · 2017 · 43 citations

Biochemistry, Protein Folding, Conceptual Dft Descriptors +8

DFT calculation of crystallographic properties of dioctahedral 2:1 phyllosilicates

Joaquín Ortega‐Castro, Noemí Hernández-Haro, Alfonso Hernández‐Laguna et al. · Clay Minerals · 2008 · 42 citations

Materials Science, Inorganic Chemistry, Crystal Structure +14

Density functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates

Joaquín Ortega‐Castro, Noemí Hernández-Haro, Martin T. Dove et al. · American Mineralogist · 2010 · 41 citations

Engineering, Computational Chemistry, Chemistry +18

Insights into the chemical meanings of the reaction electronic flux

Christophe Morell, Vincent Tognetti, Emmanuelle Bignon et al. · Theoretical Chemistry Accounts · 2015 · 28 citations

Chemical Engineering, Reaction Electronic Flux, Engineering +10