Electronic structure of aqueous sulfuric acid from first-principles simulations with hybrid functionals

Journal of Physical Chemistry Letters

Volumn 5, Issue 15, 2014, Pages 2562-2567

  Wan, Quan ^a,b   Spanu, Leonardo ^a,d   Gygi, Francois ^c   Galli, Giulia ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

^c University of California Davis   (United States)

^d Shell Technology Centre Bangalore   (India)

Author keywords

ab initio molecular dynamics; degree of dissociation; electronic structure; hybrid functionals; ion solvation; sulfuric acid

Indexed keywords

DISSOCIATION; IONS; MOLECULAR DYNAMICS; REACTION KINETICS; SOLVATION; SULFURIC ACID;

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; DEGREE OF DISSOCIATION; FIRST-PRINCIPLES SIMULATIONS; HIGHEST OCCUPIED MOLECULAR ORBITAL; HYBRID FUNCTIONALS; ION SOLVATION; PHOTOCATALYTIC WATER SPLITTING;

ELECTRONIC STRUCTURE;

EID: 84905740038     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz501168p     Document Type: Article

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