The effect of cooperativity on hydrogen bonding interactions in native cellulose i from ab initio molecular dynamics simulations

Molecular Simulation

Volumn 34, Issue 2, 2008, Pages 183-191

  Qian, Xianghong ^a  

^a Department of Mechanical Engineering   (United States)

Author keywords

Ab initio calculations; Cellulose; Cooperativity; Hydrogen bonding

Indexed keywords

CELLULOSE; CELLULOSE DERIVATIVES; CRYSTALLINE MATERIALS; DYNAMICS; FLOW INTERACTIONS; HYDROGEN; METAL CLADDING; MOLECULAR DYNAMICS; NONMETALS; QUANTUM CHEMISTRY; SYSTEM STABILITY; THREE DIMENSIONAL;

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS SIMULATIONS; CELLULOSE CHAINS; CELLULOSE SHEETS; COOPERATIVE EFFECTS; COOPERATIVITY; CRYSTALLINE CELLULOSE; CRYSTALLINE STRUCTURES; DELOCALISATION; HYDROGEN BONDING; HYDROGEN BONDING STRUCTURES; HYDROGEN BONDINGS; HYDROGEN-BONDING INTERACTIONS; HYDROGEN-BONDING STRENGTH; NATIVE CELLULOSE; POLYMERISATION;

HYDROGEN BONDS;

CELLULOSE; CRYSTALLINITY; DYNAMICS; ELECTRONS; HYDROGEN BONDS; HYDROGEN COMPOUNDS; NONMETALS; POLYMERIZATION; QUANTUM CHEMISTRY; SIMULATION;

EID: 46049086363     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020801961476     Document Type: Conference Paper

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