Ab initio simulation of water interaction with the (100) surface of pyrite

Journal of Chemical Physics

Volumn 118, Issue 19, 2003, Pages 8917-8926

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

^a Centro Svizzero Di Calcolo Scientifico   (Switzerland)

^b Istituto Nazionale per la Fisica della Materia Milan   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CALCULATIONS; CHEMISORPTION; COMPUTER SIMULATION; ELECTRONIC PROPERTIES; EQUATIONS OF STATE; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; SURFACES; WATER;

DENSITY FUNCTIONAL THEORY; DISSOCIATIVE CHEMISORPTION; SOFTWARE PACKAGE CPMD; SURFACE IRON SITE;

PYRITES;

EID: 0037790785     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1566936     Document Type: Article

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