All-atom ab initio energy minimization of the kaolinite crystal structure

American Mineralogist

Volumn 82, Issue 7-8, 1997, Pages 657-662

  Hobbs, J David ^a   Cygan, Randall T ^a   Nagy, Kathryn L ^a   Schultz, Peter A ^a   Sears, Mark P ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; KAOLINITE; NEUTRON DIFFRACTION; QUANTUM CHEMISTRY;

AB INITIO ENERGY; ATOM POSITIONS; ATOMIC COORDINATE; FIRST PRINCIPLES; LOCAL DENSITY FUNCTIONAL; NEUTRON DIFFRACTION DATA; QUANTUM CHEMICAL; UNIT CELL PARAMETERS;

CRYSTAL ATOMIC STRUCTURE;

CRYSTAL STRUCTURE; KAOLINITE;

EID: 0031436892     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am-1997-7-801     Document Type: Article

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