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

Sum-Frequency-Generation Vibration Spectroscopy and Density Functional Theory Calculations with Dispersion Corrections (DFT-D2) for Cellulose Iα and Iβ

(2013) Christopher M. Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding the Role of Defect Sites in Glucan Hydrolysis on Surfaces

(2013) Oz M. Gazit et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conformational analysis of cellobiose by electronic structure theories

(2012) Alfred D. French et al.   CARBOHYDRATE RESEARCH

A complete characterization of the vibrational spectra of sucrose

(2012) Alicia Beatriz Brizuela et al.   CARBOHYDRATE RESEARCH

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

(2012) James D. Kubicki et al.   CELLULOSE

Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields

(2012) James F. Matthews et al.   Journal of Chemical Theory and Computation

Structure of Cellulose Microfibrils in Primary Cell Walls from Collenchyma

(2012) L. H. Thomas et al.   PLANT PHYSIOLOGY

Structural Evidence for Inter-Residue Hydrogen Bonding Observed for Cellobiose in Aqueous Solution

(2012) William B. O'Dell et al.   PLoS One

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

Vibrational Spectroscopy of Water at Interfaces

(2011) J. L. Skinner et al.   ACCOUNTS OF CHEMICAL RESEARCH

Structure and Interactions of Plant Cell-Wall Polysaccharides by Two- and Three-Dimensional Magic-Angle-Spinning Solid-State NMR

(2011) Marilú Dick-Pérez et al.   BIOCHEMISTRY

Hydroxyl orientations in cellobiose and other polyhydroxyl compounds: modeling versus experiment

(2011) Alfred D. French et al.   CELLULOSE

Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

(2011) Michael W. Lodewyk et al.   CHEMICAL REVIEWS

Bonding Nature and Vibrational Signatures of Oxirane:(Water)n=1–3. Assessment of the Performance of the Dispersion-Corrected DFT Methods Compared to the ab initio Results and Fourier Transform Infrared Experimental Data

(2011) M. Cirtog et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

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

High-Temperature Behavior of Cellulose I

(2011) James F. Matthews 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

Self-similar multiscale structure of lignin revealed by neutron scattering and molecular dynamics simulation

(2011) Loukas Petridis et al.   PHYSICAL REVIEW E

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

Two-Dimensional Attenuated Total Reflection Infrared Correlation Spectroscopy Study of the Desorption Process of Water-Soaked Cotton Fibers

(2010) Yongliang Liu et al.   APPLIED SPECTROSCOPY

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

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

(2009) Erik Malm et al.   CARBOHYDRATE RESEARCH

Plant cell walls: Supramolecular assemblies

(2009) Michael C. Jarvis   FOOD HYDROCOLLOIDS

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

A spectroscopic assessment of cellulose and the molecular mechanisms of cellulose biosynthesis in the ascidian Ciona intestinalis

(2008) Keisuke Nakashima et al.   Marine Genomics

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Novel Rhamnogalacturonan I and Arabinoxylan Polysaccharides of Flax Seed Mucilage

(2008) R. Naran et al.   PLANT PHYSIOLOGY

Structure and Function of the Root Cap

(2008) Morio Iijima et al.   PLANT PRODUCTION SCIENCE