Trends in Computational Catalysis. Editor: John Kitchin
227-228
Preface
Preface: Trends in Computational Catalysis
John Kitchin
229-242
Original Paper
Selectivity of Adsorption of Thiophene and its Derivatives on Titania Anatase Surfaces: A Density Functional Theory Study
Siddarth Sitamraju, Michael J. Janik and Chunshan Song
243-259
Original Paper
Enantiospecific Chemisorption of Amino Acids on Step Decorated Chiral Cu Surfaces
Jeong Woo Han
260-266
Original Paper
Quantum Chemical Determination of Stable Intermediates on CO2 Adsorption Onto Metal(Salen) Complexes
Maria C. Curet-Arana, Paul Meza, Radames Irizarry and Rafael Soler
267-279
Original Paper
Influence of Sulfur Poisoning on CO Adsorption on Pd(100)
Dominic R. Alfonso
280-289
Original Paper
Density Functional Theory Study of Selectivity Considerations for C–C Versus C–O Bond Scission in Glycerol Decomposition on Pt(111)
Bin Liu and Jeffrey Greeley
290-299
Original Paper
Decomposition of Furan on Pd(111)
Ye Xu
300-312
Original Paper
Aqueous N2O Reduction with H2 Over Pd-Based Catalyst: Mechanistic Insights From Experiment and Simulation
Dorrell C. McCalman, Kathleen H. Kelley, Charles J. Werth, John R. Shapley and William F. Schneider
313-321
Original Paper
A Comparative Density Functional Theory Study of Water Gas Shift Over PdZn(111) and NiZn(111)
Haojuan Wei, Carolina Gomez and Randall J. Meyer
322-335
Original Paper
Evolution of Pt and Pt-Alloy Catalytic Surfaces Under Oxygen Reduction Reaction in Acid Medium
P. B. Balbuena, R. Callejas-Tovar, P. Hirunsit, J. M. Martínez de la Hoz and Y. Ma, et al.
336-344
Original Paper
Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters
L. C. Grabow, B. Hvolbæk, H. Falsig and J. K. Nørskov
345-352
Original Paper
Platinum Nanoclusters Exhibit Enhanced Catalytic Activity for Methane Dehydrogenation
Zhuo Cheng, Nathan A. Fine and Cynthia S. Lo
353-365
Original Paper
Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts
Glen Allen Ferguson, Faisal Mehmood, Rees B. Rankin, Jeffery P. Greeley and Stefan Vajda, et al.
366-375
Original Paper
Estimating the Thermochemistry of Adsorbates Based Upon Gas-Phase Properties
C. Franklin Goldsmith
376-390
Original Paper
Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties
Hongliang Xin, Adam Holewinski, Neil Schweitzer, Eranda Nikolla and Suljo Linic
391-401
Original Paper
Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method
Chenyu Zou, Adri C. T. van Duin and Dan C. Sorescu
402-417
Original Paper
Construction of New Electronic Density Functionals with Error Estimation Through Fitting
V. Petzold, T. Bligaard and K. W. Jacobsen