Molecular density functional theory for multiscale modeling of hydration free energy

Chemical Engineering Science

Volumn 126, Issue , 2015, Pages 370-382

  Fu, Jia ^a   Liu, Yu ^a   Wu, Jianzhong ^a  

^a University of California Riverside   (United States)

Author keywords

Classical density functional theory; Hydration free energy; Liquid state theories; Molecular force fields; Multiscale modeling

Indexed keywords

CALCULATIONS; COMPUTATION THEORY; COMPUTATIONAL EFFICIENCY; FREE ENERGY; HIERARCHICAL SYSTEMS; HYDRATION; PHASE TRANSITIONS; QUANTUM THEORY; UNCERTAINTY ANALYSIS;

DEVELOPMENT AND APPLICATIONS; HYDRATION FREE ENERGIES; LIQUID-STATE THEORIES; MACROSCOPIC PHASE TRANSITIONS; MOLECULAR FORCE FIELD; MULTI-SCALE MODELING; QUANTUM MECHANICAL METHOD; QUANTUM-MECHANICAL CALCULATION;

DENSITY FUNCTIONAL THEORY;

EID: 84920682619     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2014.12.006     Document Type: Article

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