High pressure reactivity of propene by first principles molecular dynamics calculations

Journal of Chemical Physics

Volumn 120, Issue 11, 2004, Pages 5327-5333

  Mugnai, Martina ^a   Cardini, Gianni ^a   Schettino, Vincenzo ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLENE; CATALYSTS; COMPUTER SIMULATION; DIMERS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HIGH PRESSURE EFFECTS; HYDROGEN; LASER BEAM EFFECTS; MOLECULAR DYNAMICS; POLYMERIZATION; POSITIVE IONS;

CAR-PARRINELLO MOLECULAR DYNAMICS METHOD (CPMD); PERIODIC BOUNDARY CONDITIONS (PBC); SPIN POLARIZED FORMALISM;

PROPYLENE;

EID: 1842782405     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1647051     Document Type: Article

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