A perspective on the modeling of biomass processing

Adsorption of Acid, Ester, and Ether Functional Groups on Pt: Fast Prediction of Thermochemical Properties of Adsorbed Oxygenates via DFT-Based Group Additivity Methods

(2012) M. Salciccioli et al.   Journal of Physical Chemistry C

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

(2011) Stavros Caratzoulas et al.   CARBOHYDRATE RESEARCH

A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior

(2011) M. Salciccioli et al.   CHEMICAL ENGINEERING SCIENCE

Theoretical Studies on Interaction Between Methanol and Functionalized Single-Walled Carbon Nanotubes

(2011) M.D Ganji et al.   COMMUNICATIONS IN THEORETICAL PHYSICS

Biomass Pyrolysis and Gasification of Varying Particle Sizes in a Fluidized-Bed Reactor

(2011) Katherine R. Gaston et al.   ENERGY & FUELS

Correlations for Adsorption of Oxygenates onto Zeolites from Aqueous Solutions

(2011) Elizabeth E. Mallon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An Efficient Reaction Pathway Search Method Applied to the Decomposition of Glycerol on Platinum

(2011) Y. Chen et al.   Journal of Physical Chemistry C

Differentiation of O–H and C–H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments

(2011) Michael Salciccioli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular dynamics investigation of the self-diffusion of binary mixture diffusion in the metal-organic framework Zn(tbip) accounting for framework flexibility

(2011) K. Seehamart et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Computational-based catalyst design for thermochemical transformations

(2011) Giannis Mpourmpakis et al.   MRS BULLETIN

Mechanistic and spectroscopic identification of initial reaction intermediates for prenal decomposition on a platinum model catalyst

(2011) J. Haubrich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kinetic Modeling of Pt Catalyzed and Computation-Driven Catalyst Discovery for Ethylene Glycol Decomposition

(2011) M. Salciccioli et al.   ACS Catalysis

Understanding and Controlling Reactivity of Unsaturated Oxygenates and Polyols on Metal Catalysts

(2011) J. Will Medlin   ACS Catalysis

“One-Pot” Synthesis of 5-(Hydroxymethyl)furfural from Carbohydrates using Tin-Beta Zeolite

(2011) Eranda Nikolla et al.   ACS Catalysis

Adsorption and Reaction of Furfural and Furfuryl Alcohol on Pd(111): Unique Reaction Pathways for Multifunctional Reagents

(2011) Simon H. Pang et al.   ACS Catalysis

Catalysis Center for Energy Innovation for Biomass Processing: Research Strategies and Goals

(2010) Dionisios G. Vlachos et al.   CATALYSIS LETTERS

Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions

(2010) Shengguang Wang et al.   CATALYSIS LETTERS

Kinetics and mechanism of hydrogenation of furfural on Cu/SiO2 catalysts

(2010) Surapas Sitthisa et al.   JOURNAL OF CATALYSIS

Potential Model Development Using Quantum Chemical Information for Molecular Simulation of Adsorption Equilibria of Water−Methanol (Ethanol) Mixtures in Zeolite NaA-4

(2010) Éva Csányi et al.   Journal of Physical Chemistry C

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulations

(2010) Jelan Kuhn et al.   Journal of Physical Chemistry C

Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases

(2010) Shampa Kandoi et al.   Journal of Physical Chemistry C

Molecular Understanding for the Adsorption of Water and Alcohols in Hydrophilic and Hydrophobic Zeolitic Metal−Organic Frameworks

(2010) A. Nalaparaju et al.   Journal of Physical Chemistry C

Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals

(2010) M. Salciccioli et al.   Journal of Physical Chemistry C

Hydrogen Bonding Effects in Adsorption of Water−Alcohol Mixtures in Zeolites and the Consequences for the Characteristics of the Maxwell−Stefan Diffusivities

(2010) Rajamani Krishna et al.   LANGMUIR

Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction

(2010) Danielle A. Hansgen et al.   Nature Chemistry

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

Self-Diffusion of Water and Simple Alcohols in Single-Walled Aluminosilicate Nanotubes

(2009) Ji Zang et al.   ACS Nano

Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Brønsted-Evans-Polanyi Relations: A Theoretical Insight

(2009) David Loffreda et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bimetallic PtSn catalyst for the selective hydrogenation of furfural to furfuryl alcohol in liquid-phase

(2009) Andrea B. Merlo et al.   CATALYSIS COMMUNICATIONS

Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis

(2009) Rutger A. van Santen et al.   CHEMICAL REVIEWS

Trend in the CC and CO bond hydrogenation of acrolein on Pt–M (M=Ni, Co, Cu) bimetallic surfaces

(2009) Luis E. Murillo et al.   JOURNAL OF CATALYSIS

Quantum chemical investigation of the adsorption of methanol on a cluster model of faujasite

(2009) Jan Sielk et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Molecular Modeling of Glucose Diffusivity in Silica Nanochannels

(2009) Arturas Ziemys et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Adsorption of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloys: II. Crotonaldehyde

(2009) J. Haubrich et al.   Journal of Physical Chemistry C

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulation

(2009) Jelan Kuhn et al.   Journal of Physical Chemistry C

Potential Model Development Using Quantum Chemical Information for Molecular Simulation of Adsorption Equilibria of Water−Methanol (Ethanol) Mixtures in Zeolite NaA-4

(2009) Éva Csányi et al.   Journal of Physical Chemistry C

Simulating of alcohol adsorption in slitlike micropores of active carbon by the molecular dynamics method

(2008) A. M. Tolmachev et al.   COLLOID JOURNAL

Adsorption of methanol on the nanocrystalline H–zeolite and alkali metal exchanged M–zeolites: Energetic, NBO and QTAIM analyses

(2007) H. Roohi et al.   MICROPOROUS AND MESOPOROUS MATERIALS