Relative complexation energies for Li+ ion in solution: Molecular level solvation versus polarizable continuum model study

Journal of Physical Chemistry A

Volumn 114, Issue 2, 2010, Pages 973-979

  Eilmes, Andrzej ^a   Kubisiak, Piotr ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION ENERGY; COMPUTATIONAL COSTS; COORDINATION NUMBER; DIETHYL ETHERS; LITHIUM CATIONS; MOLECULAR CAVITY; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LEVELS; POLARIZABLE CONTINUUM MODEL; QUANTUM-CHEMICAL CALCULATION; SOLVATION SHELL; SOLVENT MOLECULES; VAN DER WAALS;

ACETONITRILE; CONTINUUM MECHANICS; ETHERS; LITHIUM; MOLECULAR DYNAMICS; PULSE CODE MODULATION; QUANTUM CHEMISTRY; VAN DER WAALS FORCES;

SOLVATION;

ACETONITRILE; ACETONITRILE DERIVATIVE; ETHER; LITHIUM; MONOVALENT CATION; SOLVENT;

ALGORITHM; ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

ACETONITRILES; ALGORITHMS; CATIONS, MONOVALENT; ETHER, ETHYL; LITHIUM; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOLVENTS; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 75249101054     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp907359a     Document Type: Article

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