Solvent effects on global reactivity properties for neutral and charged systems using the sequential monte carlo quantum mechanics model

Journal of Physical Chemistry B

Volumn 113, Issue 13, 2009, Pages 4314-4322

  Jaramillo, Paula ^a,b,c   Pérez, Patricia ^a,b,c   Fuentealba, Patricio ^a,b,c   Canuto, Sylvio ^a,b,c   Coutinho, Kaline ^a,b,c  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b UNIVERSIDAD ANDRÉS BELLO   (Chile)

^c UNIVERSITY OF CHILE   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CHEMICAL POTENTIAL; CHEMICAL REACTIVITY; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; GAS DYNAMICS; GASES; HARDNESS; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULES; MONTE CARLO METHODS; NEGATIVE IONS; POLYPEPTIDES; PULSE CODE MODULATION; QUANTUM THEORY; SHELLS (STRUCTURES); SOLVATION;

AQUEOUS SOLUTIONS; BULK VALUES; CHARGED MOLECULES; CHARGED SYSTEMS; DELOCALIZATION; DENSITY FUNCTIONAL; ELECTROPHILICITY; EXPLICIT MODELS; EXPLICIT SOLVENTS; EXPLICIT WATERS; FRONTIER MOLECULAR ORBITALS; GAS-PHASE; HIGHEST OCCUPIED MOLECULAR ORBITALS; LOWEST UN-OCCUPIED MOLECULAR ORBITALS; MONTE CARLO SIMULATIONS; NEUTRAL MOLECULES; ORBITALS; PCM MODELS; POINT CHARGES; POLARIZABLE CONTINUUM MODELS; QUANTUM MECHANICS; QUANTUM-MECHANICAL CALCULATIONS; REACTIVITY INDICES; REACTIVITY PROPERTIES; SEQUENTIAL MONTE CARLO; SOLVATION SHELLS; SOLVENT DEPENDENCES; SOLVENT EFFECTS; SOLVENT MOLECULES; SOLVENT SYSTEMS; STATISTICAL APPROACHES; SUPERMOLECULAR STRUCTURES; UNCORRELATED STRUCTURES;

SOLVENTS;

EID: 65249140636     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808210y     Document Type: Article

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