Formation of Propane in the Aqueous-Phase Processing of 1-Propanol over Platinum: A DFT Study

Carbon Dioxide Insertion into Diamines: A Computational Study of Solvent Effects

(2012) Wilhelm A. Eger et al.   ChemSusChem

Comment on “Towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol” [J. Catal. 269 (2010) 411–420]

(2012) Duygu Basaran et al.   JOURNAL OF CATALYSIS

Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111)

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

Density Functional Theory Study of Selectivity Considerations for C–C Versus C–O Bond Scission in Glycerol Decomposition on Pt(111)

(2012) Bin Liu et al.   TOPICS IN CATALYSIS

Understanding of ethanol decomposition on Rh(111) from density functional theory and kinetic Monte Carlo simulations

(2011) YongMan Choi et al.   CATALYSIS TODAY

Decomposition Pathways of Glycerol via C–H, O–H, and C–C Bond Scission on Pt(111): A Density Functional Theory Study

(2011) Bin Liu et al.   Journal of Physical Chemistry C

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

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

Density Functional Theory Studies of Ethanol Decomposition on Rh(211)

(2011) Jia Zhang et al.   Journal of Physical Chemistry C

DFT study of propane dehydrogenation on Pt catalyst: effects of step sites

(2011) Ming-Lei Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol

(2010) A. Wawrzetz et al.   JOURNAL OF CATALYSIS

Density Functional Study of Ethanol Decomposition on Rh(111)

(2010) Ming Li et al.   Journal of Physical Chemistry C

Ethylidyne Formation from Ethylene over Pt(111): A Mechanistic Study from First-Principle Calculations

(2010) Zhi-Jian Zhao et al.   Journal of Physical Chemistry C

Hydrogenation of Ethylene and Dehydrogenation and Hydrogenolysis of Ethane on Pt(111) and Pt(211): A Density Functional Theory Study

(2010) Ying Chen et al.   Journal of Physical Chemistry C

Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction

(2010) Yao Sha et al.   Journal of Physical Chemistry Letters

Halogen adsorption on crystallographic (111) planes of Pt, Pd, Cu and Au, and on Pd-monolayer catalyst surfaces: First-principles study

(2009) Igor A. Pašti et al.   ELECTROCHIMICA ACTA

The elimination of water from a conformationally complex alcohol: A computational study of the gas phase dehydration of n-butanol

(2009) Jerzy Moc et al.   JOURNAL OF MOLECULAR STRUCTURE

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations

(2009) P. Ferrin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How the C−O Bond Breaks during Methanol Decomposition on Nanocrystallites of Palladium Catalysts

(2008) Ilya V. Yudanov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY