Alternative hydrogen bond models of cellulose II and IIII based on molecular force-fields and density functional theory

Cellulose

Volumn 22, Issue 3, 2015, Pages 1485-1493

  Chen, Pan ^a   Ogawa, Yu ^b   Nishiyama, Yoshiharu ^c   Bergenstråhle Wohlert, Malin ^d   Mazeau, Karim ^c  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b UNIV GRENOBLE ALPES   (France)

^c CENTRE DE RECHERCHES SUR LES MACROMOLÉCULES VÉGÉTALES CERMAV CNRS   (France)

^d ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

Density functional theory; Force field; Hydrogen bond; Molecular dynamics; Neutron diffraction

Indexed keywords

CELLULOSE; CHEMICAL BONDS; HYDROGEN BONDS; MOLECULAR DYNAMICS; NEUTRON DIFFRACTION;

ALTERNATIVE STRUCTURE; FORCE FIELDS; HYDROGEN BONDING NETWORK; HYDROGEN-BOND CHAINS; HYDROGEN-BOND GEOMETRY; LOCAL STABILIZATIONS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR FORCE FIELD;

DENSITY FUNCTIONAL THEORY;

EID: 84939986637     PISSN: 09690239     EISSN: 1572882X     Source Type: Journal    
DOI: 10.1007/s10570-015-0589-z     Document Type: Article

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