Open AccessDensity Functional Theory Predictions of Noncovalent Hydrogen Isotope Effects during Octane Sorption to a Kaolinite Surface
Author(s) -
A. C. Fox,
Jason Boettger,
James D. Kubicki,
Katherine H. Freeman
Publication year - 2020
Publication title -
acs earth and space chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.876
H-Index - 19
ISSN - 2472-3452
DOI - 10.1021/acsearthspacechem.0c00148
Subject(s) - anharmonicity , chemistry , octane , sorption , hydrogen bond , non covalent interactions , kaolinite , density functional theory , kinetic isotope effect , chemical physics , intramolecular force , intermolecular force , computational chemistry , analytical chemistry (journal) , molecule , organic chemistry , adsorption , mineralogy , deuterium , atomic physics , physics , quantum mechanics
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