Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction

Journal of Physical Chemistry Letters

Volumn 7, Issue 13, 2016, Pages 2402-2406

  Nattino, Francesco ^a   Migliorini, Davide ^a   Kroes, Geert Jan ^a   Dombrowski, Eric ^b   High, Eric A ^b   Killelea, Daniel R ^c   Utz, Arthur L ^b  

^a LEIDEN UNIVERSITY   (Netherlands)

^b TUFTS UNIVERSITY   (United States)

^c LOYOLA UNIVERSITY CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CATALYSIS; DENSITY FUNCTIONAL THEORY; METALS; MOLECULAR DYNAMICS; MOLECULES; REACTION KINETICS; TRANSITION METALS;

AB INITIO MOLECULAR DYNAMICS; INITIAL STATE; METAL SURFACES; MODEL REACTIONS; POLYATOMIC MOLECULES; QUANTITATIVE ACCURACY; SPECIFIC REACTION PARAMETERS; SUPERSONIC BEAMS;

SURFACE REACTIONS;

EID: 84978140854     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.6b01022     Document Type: Article

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