Article ISI SCOPUS
Journal of Molecular Modeling  (2018)

Assessment of ten density functionals through the use of local hyper-softness to get insights about the catalytic activity

Martinez-Araya, JI; Glossman-Mitnik, D

Keywords: catalytic activity, ethylene polymerization, dual descriptor, Conceptual density functional theory, Bis imino pyridil iron-based catalysts, Local hyper-softness

Más información

Título según WOS: Assessment of ten density functionals through the use of local hyper-softness to get insights about the catalytic activity
Título según SCOPUS: Assessment of ten density functionals through the use of local hyper–softness to get insights about the catalytic activity: Iron–based organometallic compounds for ethylene polymerization as testing molecules
Título de la Revista: Journal of Molecular Modeling
Volumen: 24
Número: 2
Editorial: Springer
Fecha de publicación: 2018
Idioma: English
DOI:

10.1007/s00894-017-3576-5
Notas: ISI, SCOPUS