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

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

Cellulose microfibril crystallinity is reduced by mutating C-terminal transmembrane region residues CESA1A903V and CESA3T942I of cellulose synthase

(2012) D. M. Harris et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

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

Ab Initio Studies of Cellulose I: Crystal Structure, Intermolecular Forces, and Interactions with Water

(2011) Yan Li et al.   Journal of Physical Chemistry C

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

CHARMM Additive All-Atom Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses

(2010) E. Prabhu Raman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Stability of Cellulose: A Statistical Perspective from a Coarse-Grained Model of Hydrogen-Bond Networks

(2009) Tongye Shen et al.   BIOPHYSICAL JOURNAL

The surface structure of well-ordered native cellulose fibrils in contact with water

(2009) Erik Malm et al.   CARBOHYDRATE RESEARCH

CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses

(2009) Olgun Guvench et al.   Journal of Chemical Theory and Computation

A Multi-standard Approach for GIAO13C NMR Calculations

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

Neutron Crystallography, Molecular Dynamics, and Quantum Mechanics Studies of the Nature of Hydrogen Bonding in Cellulose Iβ

(2008) Yoshiharu Nishiyama et al.   BIOMACROMOLECULES

Interaction energy of water dimers from pressure broadening of near-IR absorption lines

(2008) Phyllis A.Y. Fiadzomor et al.   CHEMICAL PHYSICS LETTERS