Iα to Iβ mechano-conversion and amorphization in native cellulose simulated by crystal bending

Linear, non-linear and plastic bending deformation of cellulose nanocrystals

(2016) Pan Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding nanocellulose chirality and structure–properties relationship at the single fibril level

(2015) Ivan Usov et al.   Nature Communications

Atomic partial charges and one Lennard-Jones parameter crucial to model cellulose allomorphs

(2014) Pan Chen et al.   CELLULOSE

Iα → Iβ transition of cellulose under ultrasonic radiation

(2013) Benjamin Briois et al.   CELLULOSE

Morphological changes in never-dried kraft fibers under mechanical shearing

(2012) Kaarina Kekäläinen et al.   CELLULOSE

Morphological development of cellulose fibrils of a bleached eucalyptus pulp by mechanical fibrillation

(2012) Q. Q. Wang et al.   CELLULOSE

Diffraction from nonperiodic models of cellulose crystals

(2012) Yoshiharu Nishiyama et al.   CELLULOSE

Cellulose is not just cellulose: a review of dislocations as reactive sites in the enzymatic hydrolysis of cellulose microfibrils

(2012) Budi J. Hidayat et al.   CELLULOSE

Fibre deformations induced by different mechanical treatments and their effect on zero-span strength

(2012) Zeng   NORDIC PULP & PAPER RESEARCH JOURNAL

Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

(2011) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Torsional Entropy at the Origin of the Reversible Temperature-Induced Phase Transition of Cellulose

(2011) Pan Chen et al.   MACROMOLECULES

Cellulose Nanocrystals: Chemistry, Self-Assembly, and Applications

(2010) Youssef Habibi et al.   CHEMICAL REVIEWS

A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers

(2010) Halvor S. Hansen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation