Electronic properties of water in liquid environment. A sequential QM/MM study using the free energy gradient method

Journal of Physical Chemistry B

Volumn 116, Issue 36, 2012, Pages 11247-11254

  Georg, Herbert C ^a   Canuto, Sylvio ^b  

^a FEDERAL UNIVERSITY OF GOIÁS   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; FREE ENERGY; GRADIENT METHODS; MAGNETIC PROPERTIES; MOLECULAR MODELING; MONTE CARLO METHODS;

ATOMIC FORCE; BASIS FUNCTIONS; BULK PROPERTIES; DIPOLE POLARIZABILITIES; ELECTRONIC DISTRIBUTION; ENERGY GRADIENTS; ENERGY METHOD; ENSEMBLE AVERAGES; LIQUID ENVIRONMENT; LIQUID WATER; LOCAL PROPERTY; MOLECULAR MECHANICALS; MOLECULAR SYSTEMS; MONTE CARLO; QUANTUM MECHANICAL/MOLECULAR MECHANICAL CALCULATIONS; SECOND DERIVATIVES; SPIN-SPIN COUPLING CONSTANTS; WATER MOLECULE;

LIQUIDS;

EID: 84866403606     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp304201b     Document Type: Article

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