Ab initio studies of cellulose I: Crystal structure, intermolecular forces, and interactions with water

Journal of Physical Chemistry C

Volumn 115, Issue 23, 2011, Pages 11533-11539

  Li, Yan ^a   Lin, Milo ^b   Davenport, James W ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

^b California Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; ADSORPTION ENERGIES; ADSORPTION SITE; BINDING STRENGTH; CELLULOSE CHAIN; CELLULOSE SHEETS; COHESIVE ENERGIES; CRYSTALLINE CELLULOSE; DENSITY APPROXIMATIONS; DISPERSION CORRECTION; DISPERSION FORCE; DISPERSION INTERACTION; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; INTERMOLECULAR FORCES; INTERSHEET INTERACTION; SEMI-EMPIRICAL; SURFACE STATE; VAN DER WAALS; WATER MOLECULE;

ADSORPTION; BINDING ENERGY; BOND LENGTH; CRYSTAL STRUCTURE; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; DISPERSIONS; ELECTRONIC PROPERTIES; HYDROGEN; HYDROGEN BONDS; MOLECULES; VAN DER WAALS FORCES;

CELLULOSE;

EID: 80052327453     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp2006759     Document Type: Article

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