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Title: Constraints on $$$${\rm I}\beta$$$$ I β cellulose twist from DFT calculations of $$$$^{13}\hbox {C}$$$$ 13 C NMR chemical shifts

Journal Article · · Cellulose
; ; ;

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Lignocellulose Structure and Formation (CLSF)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001090
OSTI ID:
1385107
Journal Information:
Cellulose, Vol. 21, Issue 6; Related Information: CLSF partners with Pennsylvania State University (lead); North Carolina State University; University of Rhode Island; Virginia Tech University; ISSN 0969-0239
Publisher:
Springer
Country of Publication:
United States
Language:
English

References (37)

Studies of microstructure in native celluloses using solid-state carbon-13 NMR journal August 1984
Cellulose and the twofold screw axis: modeling and experimental arguments journal December 2009
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions journal August 2011
The effect of cooperativity on hydrogen bonding interactions in native cellulose Iβ from ab initio molecular dynamics simulations journal February 2008
Quantum mechanical calculations on cellulose–water interactions: structures, energetics, vibrational frequencies and NMR chemical shifts for surfaces of Iα and Iβ cellulose journal August 2013
Analysis of Twisting of Cellulose Nanofibrils in Atomistic Molecular Dynamics Simulations journal April 2011
A Multi-standard Approach for GIAO 13 C NMR Calculations journal October 2009
Swelling behavior of the cellulose Iβ crystal models by molecular dynamics journal November 2006
Comparison of Multistandard and TMS-Standard Calculated NMR Shifts for Coniferyl Alcohol and Application of the Multistandard Method to Lignin Dimers journal March 2011
Atomic force microscopy and transmission electron microscopy of cellulose from Micrasterias denticulata; evidence for a chiral helical microfibril twist journal January 1997
Molecular Dynamics Simulations of Solvated Crystal Models of Cellulose I α and III I journal March 2007
Computer simulation studies of microcrystalline cellulose Iβ journal January 2006
Cellulose Microfibril Twist, Mechanics, and Implication for Cellulose Biosynthesis journal March 2013
Inhomogeneous Electron Gas journal November 1964
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal September 1992
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions journal January 1980
NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities journal October 1997
The DFT route to NMR chemical shifts journal January 1999
Studies of crystalline native celluloses using potential energy calculations journal June 1994
Crystal Structure and Hydrogen Bonding System in Cellulose I α from Synchrotron X-ray and Neutron Fiber Diffraction journal November 2003
1H and 13C solid-state NMR of Gossypium barbadense (Pima) cotton journal April 2008
Nanostructure of cellulose microfibrils in spruce wood journal November 2011
Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory journal January 1995
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models journal January 1998
A comparison of models for calculating nuclear magnetic resonance shielding tensors journal April 1996
Alteration of in vivo cellulose ribbon assembly by carboxymethylcellulose and other cellulose derivatives journal July 1982
Quantum mechanical modeling of the structures, energetics and spectral properties of Iα and Iβ cellulose journal February 2013
Structural stability of the solvated cellulose IIII crystal models: a molecular dynamics study journal November 2008
Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F journal October 1983
Determination of the Through-Bond Carbon−Carbon and Carbon−Proton Connectivities of the Native Celluloses in the Solid State journal July 2003
Native Cellulose: A Composite of Two Distinct Crystalline Forms journal January 1984
Molecular modeling suggests induced fit of Family I carbohydrate-binding modules with a broken-chain cellulose surface journal January 2007
Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction journal August 2002
Helical Sense of Ribbon Assemblies and Splayed Microfibrils of Bacterial Cellulose. journal January 1998
A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size journal December 2013
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations journal November 1990
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965

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