A first-principles molecular dynamics study of calcium in water

ChemPhysChem

Volumn 6, Issue 9, 2005, Pages 1745-1749

  Lightstone, Felice C ^a   Schwegler, Eric ^a   Allesch, Markus ^a,b   Gygi, François ^a   Galli, Giulia ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b GRAZ UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

Ab initio calculations; Calcium; Cations; Molecular dynamics; Solvent effects

Indexed keywords

CALCIUM; CALCULATIONS; MOLECULES; POSITIVE IONS; SOLVENTS;

AB INITIO CALCULATIONS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; COORDINATION NUMBER; DIVALENT CATION; FIRST PRINCIPLES MOLECULAR DYNAMICS; ION-WATER INTERACTIONS; SOLVATION SHELL; SOLVENT EFFECTS;

MOLECULAR DYNAMICS;

EID: 25144442696     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200500053     Document Type: Article

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