One-electron quantum capping potential for hybrid QM/MM studies of silicate molecules and solids

Chemical Physics Letters

Volumn 454, Issue 1-3, 2008, Pages 65-69

  Jardillier, N ^a   Goursot, A ^a  

^a UNIVERSITÉ DE MONTPELLIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER ANALYSIS; MOLECULAR MECHANICS; NUCLEAR MAGNETIC RESONANCE; PARAMETERIZATION; QUANTUM CHEMISTRY; QUANTUM THEORY;

ATOMIC POPULATIONS; OXYGEN ATOM; QUANTUM CAPPING; SILICATE MOLECULES;

SILICATES;

EID: 39749197314     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.01.073     Document Type: Article

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