Ab initio simulation of H2S adsorption on the (100) surface of pyrite

Journal of Chemical Physics

Volumn 119, Issue 9, 2003, Pages 4934-4939

  Stirling, András ^a   Bernasconi, Marco ^b   Parrinello, Michele ^a  

^a Centro Svizzero Di Calcolo Scientifico   (Switzerland)

^b UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; COMPUTER SIMULATION; DISSOCIATION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDROGEN BONDS; HYDROGEN SULFIDE; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; SIMULATED ANNEALING; STOICHIOMETRY;

CAR-PARRINELLO SIMULATIONS; COVALENT BOND; DISSOCIATIVE ADSORPTION; STERIC REPULSION;

PYRITES;

EID: 0141453048     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1595632     Document Type: Article

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