Ab initio computational crystallography of 2:1 clay minerals: 1. Pyrophyllite-1Tc

Journal of Physical Chemistry B

Volumn 107, Issue 48, 2003, Pages 13376-13383

  Refson, Keith ^a   Park, Sung Ho ^b   Sposito, Garrison ^b  

^a RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; COMPUTER SIMULATION; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SET THEORY;

AB INITIO COMPUTATIONAL CRYSTALLOGRAPHY; ALUMINOSILICATE; DENSITY FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATION; PLANE WAVE BASIS SET; PYROPHYLLITE;

CLAY MINERALS;

EID: 0346317147     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0347670     Document Type: Article

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