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

Multiscale molecular modeling can be an effective tool to aid the development of biomass conversion technology: A perspective

(2015) Samir H. Mushrif et al.   CHEMICAL ENGINEERING SCIENCE

Solvent Effects in Acid-Catalyzed Biomass Conversion Reactions

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

Free energy landscape for glucose condensation and dehydration reactions in dimethyl sulfoxide and the effects of solvent

(2014) Xianghong Qian et al.   CARBOHYDRATE RESEARCH

Origin of 5-Hydroxymethylfurfural Stability in Water/Dimethyl Sulfoxide Mixtures

(2014) George Tsilomelekis et al.   ChemSusChem

Insights into the Cr(iii) catalyzed isomerization mechanism of glucose to fructose in the presence of water using ab initio molecular dynamics

(2014) Samir H. Mushrif et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synergy between Lewis acid sites and hydroxyl groups for the isomerization of glucose to fructose over Sn-containing zeolites: a theoretical perspective

(2014) Guanna Li et al.   Catalysis Science & Technology

Comparison of Homogeneous and Heterogeneous Catalysts for Glucose-to-Fructose Isomerization in Aqueous Media

(2013) Vinit Choudhary et al.   ChemSusChem

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

Determination of Proton Affinities and Acidity Constants of Sugars

(2013) Shuting Feng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Production of Furfural from Lignocellulosic Biomass Using Beta Zeolite and Biomass-Derived Solvent

(2013) Jean Marcel R. Gallo et al.   TOPICS IN CATALYSIS

Role of Silanol Group in Sn-Beta Zeolite for Glucose Isomerization and Epimerization Reactions

(2013) Neeraj Rai et al.   ACS Catalysis

Insights into the isomerization of xylose to xylulose and lyxose by a Lewis acid catalyst

(2012) Vinit Choudhary et al.   CARBOHYDRATE RESEARCH

A First Principles-Based Microkinetic Model for the Conversion of Fructose to 5-Hydroxymethylfurfural

(2012) Nima Nikbin et al.   ChemCatChem

Conversion of Hemicellulose to Furfural and Levulinic Acid using Biphasic Reactors with Alkylphenol Solvents

(2012) Elif I. Gürbüz et al.   ChemSusChem

A perspective on the modeling of biomass processing

(2012) Na Guo et al.   Energy & Environmental Science

Catalytic conversion of biomass using solvents derived from lignin

(2012) Pooya Azadi et al.   GREEN CHEMISTRY

Production and upgrading of 5-hydroxymethylfurfural using heterogeneous catalysts and biomass-derived solvents

(2012) Jean Marcel R. Gallo et al.   GREEN CHEMISTRY

Fructose–Water–Dimethylsulfoxide Interactions by Vibrational Spectroscopy and Molecular Dynamics Simulations

(2012) Vladimiros Nikolakis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Glucose Isomerization to Fructose from ab Initio Molecular Dynamics Simulations

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

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

Metalloenzyme-like catalyzed isomerizations of sugars by Lewis acid zeolites

(2012) R. Bermejo-Deval et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Framework and Extraframework Tin Sites in Zeolite Beta React Glucose Differently

(2012) Ricardo Bermejo-Deval 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

Formation and Growth of Humins via Aldol Addition and Condensation during Acid-Catalyzed Conversion of 5-Hydroxymethylfurfural

(2011) Sushil K. R. Patil et al.   ENERGY & FUELS

Converting carbohydrates to bulk chemicals and fine chemicals over heterogeneous catalysts

(2011) Maria J. Climent et al.   GREEN CHEMISTRY

Theoretical Study of 1,2-Hydride Shift Associated with the Isomerization of Glyceraldehyde to Dihydroxy Acetone by Lewis Acid Active Site Models

(2011) Rajeev S. Assary et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hybrid Quantum Mechanics/Molecular Mechanics-Based Molecular Dynamics Simulation of Acid-Catalyzed Dehydration of Polyols in Liquid Water

(2011) Stavros Caratzoulas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanism of Glucose Isomerization Using a Solid Lewis Acid Catalyst in Water

(2010) Yuriy Román-Leshkov et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Continuous production of 5-hydroxymethylfurfural from fructose: a design case study

(2010) Ana I. Torres et al.   Energy & Environmental Science

Tin-containing zeolites are highly active catalysts for the isomerization of glucose in water

(2010) M. Moliner et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis

(2010) B. N. Zope et al.   SCIENCE

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS