Open AccessComparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks
Author(s) -
Andrew Rosen,
Justin M. Notestein,
Randall Q. Snurr
Publication year - 2020
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0010166
Subject(s) - density functional theory , metal , affinities , chemical physics , redox , chemistry , oxide , molecule , transition metal , binding energy , chemisorption , computational chemistry , materials science , adsorption , catalysis , physics , inorganic chemistry , stereochemistry , quantum mechanics , organic chemistry