A density functional and quantum Monte Carlo study of glutamic acid in vacuo and in a dielectric continuum medium

Journal of Chemical Physics

Volumn 137, Issue 7, 2012, Pages

  Floris, Franca Maria ^a   Filippi, Claudia ^b   Amovilli, Claudio ^a  

^a UNIVERSITY OF PISA   (Italy)

^b UNIVERSITY OF TWENTE   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CAVITY SIZE; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONALS; DFT CALCULATION; DIELECTRIC CONTINUUM; GAS-PHASE PROTONATION; GLUTAMIC ACID; INTEGRAL EQUATION FORMALISMS; LIMITING VALUES; POLARIZABLE CONTINUUM MODEL; QUANTUM MONTE CARLO CALCULATIONS; QUANTUM MONTE CARLO STUDIES; SOLVENT POLARIZATION; STRUCTURAL CONFORMATIONS; VOLUME POLARIZATION; ZWITTERIONIC FORMS;

AMINO ACIDS; CONTINUUM MECHANICS; IONS; POLARIZATION; THERMOCHEMISTRY;

DENSITY FUNCTIONAL THEORY;

GLUTAMIC ACID; ION; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MONTE CARLO METHOD; QUANTUM THEORY;

GLUTAMIC ACID; IONS; MOLECULAR STRUCTURE; MONTE CARLO METHOD; QUANTUM THEORY; SOLVENTS;

EID: 84865485017     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4746390     Document Type: Article

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