Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study

Mechanocatalytic depolymerization of cellulose and raw biomass and downstream processing of the products

(2014) F. Schüth et al.   CATALYSIS TODAY

A comparative molecular dynamics study of crystalline, paracrystalline and amorphous states of cellulose

(2014) Karol Kulasinski et al.   CELLULOSE

Theoretical study of cellobiose hydrolysis to glucose in ionic liquids

(2014) Yoshifumi Nishimura et al.   CHEMICAL PHYSICS LETTERS

Ionic Liquids Can Selectively Change the Conformational Free-Energy Landscape of Sugar Rings

(2014) Zack Jarin et al.   Journal of Chemical Theory and Computation

The dynamics of the conformational changes in the hexopyranose ring: a transition path sampling approach

(2014) Wojciech Plazinski et al.   RSC Advances

Effects of anionic structure on the dissolution of cellulose in ionic liquids revealed by molecular simulation

(2013) Yuling Zhao et al.   CARBOHYDRATE POLYMERS

The Electronic Nature of the 1,4-β-Glycosidic Bond and Its Chemical Environment: DFT Insights into Cellulose Chemistry

(2013) Claudia Loerbroks et al.   CHEMISTRY-A EUROPEAN JOURNAL

Characterizing the Catalyzed Hydrolysis of β-1,4 Glycosidic Bonds Using Density Functional Theory

(2013) Kelly L. Fleming et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Observed Mechanism for the Breakup of Small Bundles of Cellulose Iα and Iβ in Ionic Liquids from Molecular Dynamics Simulations

(2013) Brooks D. Rabideau et al.   JOURNAL OF PHYSICAL CHEMISTRY B

How Sugars Pucker: Electronic Structure Calculations Map the Kinetic Landscape of Five Biologically Paramount Monosaccharides and Their Implications for Enzymatic Catalysis

(2013) Heather B. Mayes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solvent-Free Catalytic Depolymerization of Cellulose to Water-Soluble Oligosaccharides

(2012) Niklas Meine et al.   ChemSusChem

Cellulose-Builder: A toolkit for building crystalline structures of cellulose

(2012) Thiago C. F. Gomes et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

C2 Hydroxyl Group Governs the Difference in Hydrolysis Rates of Methyl-α-d-glycero-d-guloseptanoside and Methyl-β-d-glycero-d-guloseptanoside

(2012) Jeremy M. Beck et al.   JOURNAL OF ORGANIC CHEMISTRY

Conversion of cellulose into renewable chemicals by supported metal catalysis

(2011) Hirokazu Kobayashi et al.   APPLIED CATALYSIS A-GENERAL

DFTMD studies of β-cellobiose: conformational preference using implicit solvent

(2011) F.A. Momany et al.   CARBOHYDRATE RESEARCH

Cellulosic conversion in ionic liquids (ILs): Effects of H2O/cellulose molar ratios, temperatures, times, and different ILs on the production of monosaccharides and 5-hydroxymethylfurfural (HMF)

(2011) Wei-Hang Hsu et al.   CATALYSIS TODAY

Local Site Selectivity and Conformational Structures in the Glycosidic Bond Scission of Cellobiose

(2011) Xiao Liang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular-Level Origins of Biomass Recalcitrance: Decrystallization Free Energies for Four Common Cellulose Polymorphs

(2011) Gregg T. Beckham et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Study of Polysaccharides in Binary Solvent Mixtures of an Ionic Liquid and Water

(2011) Hanbin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Decrystallization of Oligosaccharides from the Cellulose Iβ Surface with Molecular Simulation

(2011) Christina M. Payne et al.   Journal of Physical Chemistry Letters

Dissecting Force Interactions in Cellulose Deconstruction Reveals the Required Solvent Versatility for Overcoming Biomass Recalcitrance

(2011) Hyung Min Cho et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic One-Pot Production of Small Organics from Polysaccharides

(2011) Pher Andersson et al.   SYNTHESIS-STUTTGART

Deconstruction of Lignocellulosic Biomass to Fuels and Chemicals

(2011) Shishir P.S. Chundawat et al.   Annual Review of Chemical and Biomolecular Engineering

Neutron diffraction, NMR and molecular dynamics study of glucose dissolved in the ionic liquid 1-ethyl-3-methylimidazolium acetate

(2011) Tristan G. A. Youngs et al.   Chemical Science

Conformational properties of glucose-based disaccharides investigated using molecular dynamics simulations with local elevation umbrella sampling

(2010) Lovorka Perić-Hassler et al.   CARBOHYDRATE RESEARCH

Recent Advances in the Catalytic Conversion of Cellulose

(2010) Stijn Van de Vyver et al.   ChemCatChem

Instantaneous dissolution of cellulose in organic electrolyte solutions

(2010) Roberto Rinaldi   CHEMICAL COMMUNICATIONS

Which Controls the Depolymerization of Cellulose in Ionic Liquids: The Solid Acid Catalyst or Cellulose?

(2010) Roberto Rinaldi et al.   ChemSusChem

Reflections on the Solubility of Cellulose

(2010) André Pinkert et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Theoretical Investigation of Solvent Effects on Glycosylation Reactions: Stereoselectivity Controlled by Preferential Conformations of the Intermediate Oxacarbenium-Counterion Complex

(2010) Hiroko Satoh et al.   Journal of Chemical Theory and Computation

Understanding the Interactions of Cellulose with Ionic Liquids: A Molecular Dynamics Study

(2010) Hanbin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conformational Properties of Methyl β-Maltoside and Methyl α- and β-Cellobioside Disaccharides

(2010) Elizabeth Hatcher et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Free Energy Landscapes of Iduronic Acid and Related Monosaccharides

(2010) Benedict M. Sattelle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

NMR spectroscopic studies of cellobiose solvation in EmimAc aimed to understand the dissolution mechanism of cellulose in ionic liquids

(2010) Jinming Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fermentable sugars by chemical hydrolysis of biomass

(2010) J. B. Binder et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A combined nuclear magnetic resonance and molecular dynamics study of the two structural motifs for mixed-linkage β-glucans: methyl β-cellobioside and methyl β-laminarabioside

(2009) Niels Johan Christensen et al.   CARBOHYDRATE RESEARCH

Modelling of β-d-glucopyranose ring distortion in different force fields: a metadynamics study

(2009) Vojtěch Spiwok et al.   CARBOHYDRATE RESEARCH

Acid Hydrolysis of Cellulose as the Entry Point into Biorefinery Schemes

(2009) Roberto Rinaldi et al.   ChemSusChem

Design of solid catalysts for the conversion of biomass

(2009) Roberto Rinaldi et al.   Energy & Environmental Science

Kinetic model for the hydrolysis of lignocellulosic biomass in the ionic liquid, 1-ethyl-3-methyl-imidazolium chloride

(2009) Laurent Vanoye et al.   GREEN CHEMISTRY

The Effects of Water on β-d-Xylose Condensation Reactions

(2009) Haitao Dong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Combined QM/MM Study on the Reductive Half-Reaction of Xanthine Oxidase: Substrate Orientation and Mechanism

(2009) Sebastian Metz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Force Pulling of Single Cellulose Chains at the Crystalline Cellulose−Liquid Interface: A Molecular Dynamics Study

(2009) Malin Bergenstråhle et al.   LANGMUIR

Free Energies from Adaptive Reaction Coordinate Forces (FEARCF): an application to ring puckering

(2009) Christopher B. Barnett et al.   MOLECULAR PHYSICS

Depolymerization of Cellulose Using Solid Catalysts in Ionic Liquids

(2008) Roberto Rinaldi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cellulose Conversion under Heterogeneous Catalysis

(2008) Paresh L. Dhepe et al.   ChemSusChem

Acid in ionic liquid: An efficient system for hydrolysis of lignocellulose

(2007) Changzhi Li et al.   GREEN CHEMISTRY