Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: A design-carbon atom with five valence electrons

Journal of Chemical Physics

Volumn 127, Issue 12, 2007, Pages

  Xiao, Chuanyun ^a   Zhang, Yingkai ^a  

^a NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY VALUE PROBLEMS; CHEMICAL BONDS; ELECTRON BEAMS; MOLECULAR DYNAMICS;

DESIGN ATOM APPROACH; PSEUDOPOTENTIAL THEORY; TRANSPARENT TREATMENT; TROULLIER-MARTINS SCHEME;

QUANTUM THEORY;

CARBON;

ARTICLE; BIOMECHANICS; CHEMICAL MODEL; CHEMISTRY; ELECTRON; MATHEMATICAL COMPUTING; METHODOLOGY; PHYSICAL CHEMISTRY; QUANTUM THEORY;

BIOMECHANICS; CARBON; CHEMISTRY, PHYSICAL; ELECTRONS; MATHEMATICAL COMPUTING; MODELS, CHEMICAL; QUANTUM THEORY;

EID: 34848815895     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2774980     Document Type: Article

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