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

A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size

(2013) Heath D. Watts et al.   CELLULOSE

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

(2013) James D. Kubicki et al.   CELLULOSE

Cellulose Microfibril Twist, Mechanics, and Implication for Cellulose Biosynthesis

(2013) Zhen Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum mechanical modeling of the structures, energetics and spectral properties of Iα and Iβ cellulose

(2012) James D. Kubicki et al.   CELLULOSE

DFT study of 17O, 1H and 13C NMR chemical shifts in two forms of native cellulose, Iα and Iβ

(2011) Mehdi D. Esrafili et al.   CARBOHYDRATE RESEARCH

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

(2011) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Analysis of Twisting of Cellulose Nanofibrils in Atomistic Molecular Dynamics Simulations

(2011) Sami Paavilainen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparison of Multistandard and TMS-Standard Calculated NMR Shifts for Coniferyl Alcohol and Application of the Multistandard Method to Lignin Dimers

(2011) Heath D. Watts et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nanostructure of cellulose microfibrils in spruce wood

(2011) A. N. Fernandes et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cellulose and the twofold screw axis: modeling and experimental arguments

(2009) Alfred D. French et al.   CELLULOSE

A Multi-standard Approach for GIAO13C NMR Calculations

(2009) Ariel M. Sarotti et al.   JOURNAL OF ORGANIC CHEMISTRY

Structural stability of the solvated cellulose IIII crystal models: a molecular dynamics study

(2008) Toshofumi Yui et al.   CELLULOSE

The effect of cooperativity on hydrogen bonding interactions in native cellulose Iβ fromab initiomolecular dynamics simulations

(2008) Xianghong Qian   MOLECULAR SIMULATION

1H and 13C solid-state NMR of Gossypium barbadense (Pima) cotton

(2007) R.E. Taylor et al.   JOURNAL OF MOLECULAR STRUCTURE