Quantum mechanical calculations on cellulose-water interactions: Structures, energetics, vibrational frequencies and NMR chemical shifts for surfaces of Iα and Iβ cellulose

Cellulose

Volumn 21, Issue 2, 2014, Pages 909-926

  Kubicki, James D ^a   Watts, Heath D ^a   Zhao, Zhen ^a   Zhong, Linghao ^b  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

Density functional theory; Infrared; Nuclear magnetic resonance; Raman; Surface; Water

Indexed keywords

ADSORPTION; CHEMICAL SHIFT; CONFORMATIONS; DENSITY FUNCTIONAL THEORY; HYDRATION; HYDROGEN BONDS; INFRARED RADIATION; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SURFACES; WATER;

CELLULOSE SURFACES; HYDROPHOBIC AND HYDROPHILIC; HYDROXYMETHYL GROUPS; MOLECULAR CLUSTERS; NMR CHEMICAL SHIFTS; QUANTUM-MECHANICAL CALCULATION; RAMAN; VIBRATIONAL MODES;

CELLULOSE;

EID: 84897045891     PISSN: 09690239     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10570-013-0029-x     Document Type: Article

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