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Journal of the American Chemical Society

Volumn 123, Issue 47, 2001, Pages 11743-11754

Computational analysis of the potential energy surfaces of glycerol in the gas and aqueous phases: Effects of level of theory, basis set, and solvation on strongly intramolecularly hydrogen-bonded systems

(4) Callam, C S a Singer, S J a Lowary, T L a Hadad, C M a

a OHIO STATE UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; ENTHALPY; ENTROPY; GIBBS FREE ENERGY; HYDROGEN BONDS; POTENTIAL ENERGY;

MOLECULAR ORBITALS;

GLYCEROL;

GLYCEROL; OLIGOSACCHARIDE;

AQUEOUS SOLUTION; ARTICLE; CALCULATION; CONFORMATION; ENERGY; ENTHALPY; ENTROPY; GAS; GEOMETRY; HYDROGEN BOND; MOLECULAR INTERACTION; SOLVATION; THEORY;

EID: 84961979616 PISSN: 00027863 EISSN: None Source Type: Journal
DOI: 10.1021/ja011785r Document Type: Article

Times cited : (133)

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