Article ISI SCOPUS
JOURNAL OF MOLECULAR MODELING  (2018)

A 3D visualization of the substituent effect A brief analysis of two components of the operational formula of dual descriptor for open-shell systems

Martinez-Araya, JI; Yepes, D; Jaque, P

Keywords: dual descriptor, local reactivity, Conceptual density functional theory, Mo-based electrocatalysts, Molecular hydrogen release

Más información

Título según WOS: A 3D visualization of the substituent effect A brief analysis of two components of the operational formula of dual descriptor for open-shell systems
Título según SCOPUS: A 3D visualization of the substituent effect: A brief analysis of two components of the operational formula of dual descriptor for open-shell systems
Título de la Revista: JOURNAL OF MOLECULAR MODELING
Volumen: 24
Número: 1
Editorial: Springer
Fecha de publicación: 2018
Idioma: English
DOI:

10.1007/s00894-017-3565-8
Notas: ISI, SCOPUS