Toward accurate reaction energetics for molecular line growth at surface: Quantum Monte Carlo and density functional theory calculations

Journal of Chemical Physics

Volumn 131, Issue 21, 2009, Pages

  Kanai, Yosuke ^a,b   Takeuchi, Noboru ^c  

^a University of California   (United States)

^b Condensed Matter and Materials Division ^*  (United States)

^c UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY CALCULATIONS; DIFFUSION QUANTUM MONTE CARLO; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; GROWTH MECHANISMS; MOLECULAR LINES; QUANTUM MONTE CARLO; RADICAL CHAIN REACTIONS; REACTION ENERGETICS; SI(0 0 1);

MONTE CARLO METHODS; PROBABILITY DENSITY FUNCTION; STYRENE;

DENSITY FUNCTIONAL THEORY;

EID: 72049089860     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3265768     Document Type: Article

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