LOBSTER : Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory

Nelson, Ryky; Ertural, Christina; George, Janine; Deringer, Volker L.; Hautier, Geoffroy; Dronskowski, Richard (Corresponding author)

New York, NY [u.a.] : Wiley (2020)
Fachzeitschriftenartikel

In: Journal of computational chemistry
Band: 41
Heft: 21
Seite(n)/Artikel-Nr.: 1931-1940