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International Journal of Quantum Chemistry

Volumn 86, Issue 5, 2002, Pages 487-501

The hydration of the uranyl dication: Incorporation of solvent effects in parallel density functional calculations with the program PARAGAUSS

(3) Fuchs, Monika S K a Shor, Alexey M a,b Rösch, Notker a

a TECHNICAL UNIVERSITY OF MUNICH (Germany)

b INSTITUTE OF CHEMISTRY AND CHEMICAL TECHNOLOGY (Russian Federation)

Author keywords

Density functional calculations; Hydration; Solvent effects; Uranyl dication

Indexed keywords

ALGORITHMS; COMPUTATIONAL METHODS; ELECTRONIC DENSITY OF STATES; HYDRATION; MATHEMATICAL MODELS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; SOLVENTS; URANIUM DIOXIDE;

SOLVATION ENERGY;

POSITIVE IONS;

EID: 84962476869 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/qua.1115 Document Type: Article

Times cited : (51)

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