Ready, set and no action: A static perspective on potential energy surfaces commonly used in gas-surface dynamics

Zeitschrift fur Physikalische Chemie

Volumn 227, Issue 11, 2013, Pages 1523-1542

  Bukas, Vanessa Jane ^a   Meyer, Jörg ^a   Alducin, Maite ^b   Reuter, Karsten ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b CENTRO MIXTO CSIC UPV EHU   (Spain)

Author keywords

Corrugation Reducing Procedure; Dissociative Sticking Probability; Gas Surface Dynamics; Global Minima Search; Neural Networks; PES

Indexed keywords

DEGREES OF FREEDOM (MECHANICS); DENSITY FUNCTIONAL THEORY; DYNAMICS; METAL DRAWING; MOLECULAR PHYSICS; POLYETHYLENES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

CORRUGATION-REDUCING PROCEDURE; DIVIDE AND CONQUER; GLOBAL MINIMA; STATE-OF-THE-ART APPROACH; STATIC EVALUATION; STICKING PROBABILITY; SURFACE APPROXIMATION; SURFACE DYNAMICS;

NEURAL NETWORKS;

EID: 84888607025     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.2013.0410     Document Type: Article

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