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ChemPhysChem

Volumn 6, Issue 1, 2005, Pages 148-153

Ab initio molecular dynamics simulation of a water-hydrogen fluoride equimolar mixture

(2) Simon, Christian a Klein, Michael L b

a SORBONNE UNIVERSITÉ (France)

b UNIVERSITY OF PENNSYLVANIA (United States)

Author keywords

Ab initio calculations; Acidity; Hydrogen bonds; Ion pairs; Molecular dynamics

Indexed keywords

ACIDITY; CALCULATIONS; FLUORINE COMPOUNDS; GASES; HYDROGEN BONDS; IONS; MIXTURES;

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS SIMULATION; ACIDIC PROPERTIES; CAR-PARRINELLO MOLECULAR-DYNAMICS; CONCENTRATED SOLUTION; EQUIMOLAR MIXTURES; HYDROGEN FLUORIDE; ION PAIRS;

MOLECULAR DYNAMICS;

HYDROFLUORIC ACID; WATER;

AB INITIO CALCULATION; ACIDITY; AQUEOUS SOLUTION; ARTICLE; COMPLEX FORMATION; MOLECULAR DYNAMICS; PROTEIN TRANSPORT; SOLUBILITY;

EID: 13444260800 PISSN: 14394235 EISSN: None Source Type: Journal
DOI: 10.1002/cphc.200400284 Document Type: Article

Times cited : (20)

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