Combined ab initio/DFT and Monte Carlo calculation of relative standard chemical potentials in solution

Journal of Physical Chemistry B

Volumn 115, Issue 31, 2011, Pages 9634-9645

  Nagy, Peter I ^a  

^a UNIVERSITY OF TOLEDO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVITY COEFFICIENTS; CALCULATIONS; CHEMICAL POTENTIAL; DICHLOROMETHANE; EQUILIBRIUM CONSTANTS; PERTURBATION TECHNIQUES; SOLVATION;

DICHLOROMETHANE SOLUTIONS; FREE-ENERGY DIFFERENCE; FREE-ENERGY PERTURBATION METHODS; MOLECULAR ELECTROSTATIC POTENTIALS; MONTE CARLO CALCULATION; SOLVATION FREE ENERGIES; STRUCTURAL DIFFERENCES; THEORETICAL ESTIMATION;

FREE ENERGY;

EID: 84962359452     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp204018s     Document Type: Article

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