Ab initio molecular dynamics simulations of reactions at surfaces

Physica Status Solidi (B) Basic Research

Volumn 217, Issue 1, 2000, Pages 389-404

  Gross, A ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REACTION RATES; SURFACE REACTIONS;

AB INITIO MOLECULAR DYNAMICS SIMULATION; DYNAMICAL CALCULATIONS; ELECTRONIC STRUCTURE CALCULATIONS; FIRST PRINCIPLES; FIRST PRINCIPLES METHOD; MASSIVELY PARALLELS; METAL SURFACES; QUANTUM DYNAMICS;

CALCULATIONS;

EID: 0034339401     PISSN: 03701972     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1521-3951(200001)217:1<389::aid-pssb389>3.0.co;2-%23     Document Type: Article

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