Multiscale modeling of solvation in chemical and biological nanosystems and in nanoporous materials

Pure and Applied Chemistry

Volumn 85, Issue 1, 2013, Pages 159-169

  Kovalenko, Andriy ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

Author keywords

Chemical physics; Computational chemistry; Computer aided molecular design; Electrochemistry; Electrolyte solution; Electronic structure in solution; Electrosorption in nanoporous electrodes; Molecular recognition; Molecular theory of solvation; Multiscale modeling; Solvation; Supercapacitor devices

Indexed keywords

CHEMICAL PHYSICS; COMPUTER AIDED MOLECULAR DESIGN; ELECTROLYTE SOLUTIONS; MOLECULAR THEORY OF SOLVATION; MULTI-SCALE MODELING; NANOPOROUS ELECTRODE; SUPER CAPACITOR;

AMINO ACIDS; BINDING SITES; BIOMOLECULES; COMPUTATIONAL CHEMISTRY; CONFORMATIONS; DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; ELECTROLYTES; ELECTRONIC STRUCTURE; IONIC LIQUIDS; MOLECULAR DYNAMICS; MOLECULAR RECOGNITION; NANOPORES; NANOTUBES; OLIGOMERS; OPTIMIZATION; PLASMA INTERACTIONS; POROUS MATERIALS; PROTEINS; QUANTUM CHEMISTRY; SAMPLING; SELF ASSEMBLY; SOLVATION; SOLVENTS; SORPTION; THERMOCHEMISTRY; THERMODYNAMICS; THREE DIMENSIONAL COMPUTER GRAPHICS;

NANOSYSTEMS;

EID: 84873045195     PISSN: 00334545     EISSN: 13653075     Source Type: Journal    
DOI: 10.1351/PAC-CON-12-06-03     Document Type: Article

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