Are there immobilized water molecules around hydrophobic groups? aqueous solvation of methanol from first principles

Journal of Physical Chemistry B

Volumn 113, Issue 31, 2009, Pages 10728-10731

  Silvestrelli, Pier Luigi ^a,b  

^a UNIVERSITY OF PADOVA   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; HYDROCARBONS; HYDROPHOBICITY; METHANOL; MOLECULAR DYNAMICS; SOLVATION;

AQUEOUS SOLVATION; CLASSICAL MOLECULAR DYNAMICS; FIRST-PRINCIPLES; HYDROPHOBIC GROUPS; HYDROPHOBIC SOLUTES; METHANOL MOLECULES; METHYL GROUP; POLARIZATION EFFECT; SOLVATION PROCESS; SOLVENT MOLECULES; WANNIER FUNCTIONS; WATER MOLECULE;

MOLECULES;

METHANOL; SOLVENT; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL PHENOMENA; CHEMISTRY; COMPUTER SIMULATION;

COMPUTER SIMULATION; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; METHANOL; MODELS, CHEMICAL; SOLVENTS; WATER;

EID: 68149099444     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9044447     Document Type: Article

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