Car-Parrinello molecular dynamics study of DCl hydrate crystals

ChemPhysChem

Volumn 6, Issue 9, 2005, Pages 1879-1883

  Sillanpää, Atte ^a,b   Laasonen, Kari ^b  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b UNIVERSITY OF OULU   (Finland)

Author keywords

Density functional calculations; Eigen ions; Hydrates; Molecular dynamics; Zundel ions

Indexed keywords

DENSITY FUNCTIONAL THEORY; HYDRATES; HYDRATION; IONS; MOLECULAR DYNAMICS;

CAR-PARRINELLO MOLECULAR-DYNAMICS; DIHYDRATES; FLUID CONDITIONS; LIQUID SIMULATIONS; LOW TEMPERATURES; STRETCHING BANDS; ZUNDEL IONS;

CHLORINE COMPOUNDS;

EID: 24944465167     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200400588     Document Type: Article

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