Universal kinetic solvent effects in acid-catalyzed reactions of biomass-derived oxygenates

Production of levoglucosenone and 5-hydroxymethylfurfural from cellulose in polar aprotic solvent–water mixtures

(2017) Jiayue He et al.   GREEN CHEMISTRY

Overcoming factors limiting high-solids fermentation of lignocellulosic biomass to ethanol

(2017) Thanh Yen Nguyen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Enhancing the catalytic activity of hydronium ions through constrained environments

(2017) Yuanshuai Liu et al.   Nature Communications

A combined experimental and computational study of the mechanism of fructose dehydration to 5-hydroxymethylfurfural in dimethylsulfoxide using Amberlyst 70, PO 4 3− /niobic acid, or sulfuric acid catalysts

(2016) Jing Zhang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Solvent effects in the liquid phase hydrodeoxygenation of methyl propionate over a Pd(1 1 1) catalyst model

(2016) Sina Behtash et al.   JOURNAL OF CATALYSIS

Acidity of Strong Acids in Water and Dimethyl Sulfoxide

(2016) Aleksander Trummal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Local Phase Separation of Co-solvents Enhances Pretreatment of Biomass for Bioenergy Applications

(2016) Barmak Mostofian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solvent effects in catalysis: implementation for modelling of kinetics

(2016) Dmitry Yu. Murzin   Catalysis Science & Technology

Solvent effects in catalysis: rational improvements of catalysts via manipulation of solvent interactions

(2016) Paul J. Dyson et al.   Catalysis Science & Technology

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories

(2015) Robert T. McGibbon et al.   BIOPHYSICAL JOURNAL

Organic Solvent Effects in Biomass Conversion Reactions

(2015) Li Shuai et al.   ChemSusChem

Co-solvent Pretreatment Reduces Costly Enzyme Requirements for High Sugar and Ethanol Yields from Lignocellulosic Biomass

(2015) Thanh Yen Nguyen et al.   ChemSusChem

Solvation dynamics and energetics of intramolecular hydride transfer reactions in biomass conversion

(2015) Samir H. Mushrif et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Selective Production of Levulinic Acid from Furfuryl Alcohol in THF Solvent Systems over H-ZSM-5

(2015) Max A. Mellmer et al.   ACS Catalysis

Solvent Effects in Acid-Catalyzed Biomass Conversion Reactions

(2014) Max A. Mellmer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effects of γ-valerolactone in hydrolysis of lignocellulosic biomass to monosaccharides

(2014) Max A. Mellmer et al.   GREEN CHEMISTRY

Kinetic investigation of sorbitol and xylitol dehydration catalyzed by silicotungstic acid in water

(2013) Jens Uwe Oltmanns et al.   APPLIED CATALYSIS A-GENERAL

Insights into the Interplay of Lewis and Brønsted Acid Catalysts in Glucose and Fructose Conversion to 5-(Hydroxymethyl)furfural and Levulinic Acid in Aqueous Media

(2013) Vinit Choudhary et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kinetics of Homogeneous Brønsted Acid Catalyzed Fructose Dehydration and 5-Hydroxymethyl Furfural Rehydration: A Combined Experimental and Computational Study

(2013) T. Dallas Swift et al.   ACS Catalysis

Enhanced yields of furfural and other products by simultaneous solvent extraction during thermochemical treatment of cellulosic biomass

(2013) Taiying Zhang et al.   RSC Advances

Molecular mapping of the acid catalysed dehydration of fructose

(2012) Geoffrey R. Akien et al.   CHEMICAL COMMUNICATIONS

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations

(2012) Wenbo Yu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Glucose Isomerization to Fructose from ab Initio Molecular Dynamics Simulations

(2012) Xianghong Qian et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Acidities of strong neutral Brønsted acids in different media

(2012) Elin Raamat et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Glucose and fructose to platform chemicals: understanding the thermodynamic landscapes of acid-catalysed reactions using high-level ab initio methods

(2012) Rajeev S. Assary et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding solvent effects in the selective conversion of fructose to 5-hydroxymethyl-furfural: a molecular dynamics investigation

(2012) Samir H. Mushrif et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies

(2012) Jonathan E. Sutton et al.   ACS Catalysis

Production of 5-Hydroxymethylfurfural from Glucose Using a Combination of Lewis and Brønsted Acid Catalysts in Water in a Biphasic Reactor with an Alkylphenol Solvent

(2012) Yomaira J. Pagán-Torres et al.   ACS Catalysis

Converting fructose to 5-hydroxymethylfurfural: a quantum mechanics/molecular mechanics study of the mechanism and energetics

(2011) Stavros Caratzoulas et al.   CARBOHYDRATE RESEARCH

Universal transition state scaling relations for (de)hydrogenation over transition metals

(2011) S. Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermochemical production of liquid fuels from biomass: Thermo-economic modeling, process design and process integration analysis

(2010) Laurence Tock et al.   BIOMASS & BIOENERGY

Preferential Interaction Coefficients of Proteins in Aqueous Arginine Solutions and Their Molecular Origins

(2010) Diwakar Shukla et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Novel dehydration of carbohydrates to 5-hydroxymethylfurfural catalyzed by Ir and Au chlorides in ionic liquids

(2010) Zuojun Wei et al.   Journal of the Taiwan Institute of Chemical Engineers

Catalytic Production of Liquid Fuels from Biomass‐Derived Oxygenated Hydrocarbons: Catalytic Coupling at Multiple Length Scales

(2009) Dante A. Simonetti et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Investigation of Cosolute−Protein Preferential Interaction Coefficients: New Insight into the Mechanism by Which Arginine Inhibits Aggregation

(2009) Curtiss P. Schneider et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Biofuels and Biomass-To-Liquid Fuels in the Biorefinery: Catalytic Conversion of Lignocellulosic Biomass using Porous Materials

(2008) Michael Stöcker   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Effect of Temperature, Pressure, and Cosolvents on Structural and Dynamic Properties of the Hydration Shell of SNase:  A Molecular Dynamics Computer Simulation Study

(2008) Nikolai Smolin et al.   JOURNAL OF PHYSICAL CHEMISTRY B