Force field development for actinyl ions via quantum mechanical calculations: An approach to account for many body solvation effects

Journal of Physical Chemistry B

Volumn 116, Issue 35, 2012, Pages 10885-10897

  Rai, Neeraj ^a   Tiwari, Surya P ^a   Maginn, Edward J ^a  

^a University of Notre Dame   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIMERS; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; FREE ENERGY; HYDRATION; MOLECULAR STRUCTURE; MOLECULES; OIL FIELD DEVELOPMENT; QUANTUM CHEMISTRY; SOLVATION; URANIUM; URANIUM ALLOYS;

ALTERNATIVE APPROACH; AQUEOUS PHASE; COMPUTATIONAL ALGORITHM; CONDENSED-PHASE SIMULATIONS; COORDINATION NUMBER; COULOMB POTENTIAL; FORCE FIELD PARAMETRIZATION; FORCE FIELDS; HYDRATION FREE ENERGIES; INTERMOLECULAR POTENTIALS; LENNARD JONES; MANY BODY; MOLECULAR SIMULATIONS; POLARIZATION EFFECT; QUANTUM-MECHANICAL CALCULATION; SIMPLE FUNCTIONAL FORMS; SOLVATION EFFECT; SOLVATION SHELL; STRUCTURAL DATA; URANYL IONS; VALENCE ORBITALS; WATER MODELS; WATER MOLECULE;

IONS;

EID: 84865957932     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp3028275     Document Type: Article

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