Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics

Journal of Chemical Physics

Volumn 138, Issue 18, 2013, Pages

  Zhang, Cui ^a,d   Pham, Tuan Anh ^a,b   Gygi, François ^c   Galli, Giulia ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c University of California   (United States)

^d PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORIDE ANIONS; FIRST PRINCIPLES MOLECULAR DYNAMICS; GRADIENT-CORRECTED; HIGHEST OCCUPIED MOLECULAR ORBITAL; HYBRID FUNCTIONALS; MANY BODY PERTURBATION THEORY; MOLECULAR DYNAMICS TRAJECTORIES; VALENCE-BAND MAXIMUMS;

CHLORINE COMPOUNDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; IONS;

MOLECULAR DYNAMICS;

ANION; CHLORIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; MOLECULAR DYNAMICS; SOLUBILITY;

ANIONS; CHLORIDES; ELECTRONS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; SOLUBILITY;

EID: 84877988065     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4804621     Document Type: Article

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