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Chemistry - A European Journal

Volumn 8, Issue 2, 2002, Pages 457-466

Theoretical prediction of the hydrogen-bond basicity pKHB

(2) Lamarche, Olivier a Platts, James A a

a CARDIFF UNIVERSITY (United Kingdom)

Author keywords

Basicity; Density functional calculations; Gibbs free energy; Hydrogen bonds; Statistics

Indexed keywords

ALKALINITY; COMPLEXATION; DESIGN FOR TESTABILITY; GIBBS FREE ENERGY;

AB INITIO CALCULATIONS;

HYDROGEN BONDS;

HYDROFLUORIC ACID; LEWIS ACID; OXYGEN; SOLVENT;

ARTICLE; BINDING AFFINITY; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; DENSITY GRADIENT; GEOMETRY; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MODEL; NONLINEAR SYSTEM; PH; REPRODUCIBILITY; STATISTICS; STEREOISOMERISM; THERMODYNAMICS; VALIDATION PROCESS;

HYDROFLUORIC ACID; HYDROGEN BONDING; HYDROGEN-ION CONCENTRATION; MODELS, CHEMICAL; MOLECULAR STRUCTURE; OXYGEN; REPRODUCIBILITY OF RESULTS; SOLVENTS; STEREOISOMERISM; THERMODYNAMICS;

EID: 84962434199 PISSN: 09476539 EISSN: None Source Type: Journal
DOI: 10.1002/1521-3765(20020118)8:2<457::AID-CHEM457>3.0.CO;2-5 Document Type: Article

Times cited : (53)

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