1. Preface: Trends in Computational Catalysis

   • John Kitchin

   Preface 05 May 2012 Pages: 227 - 228

2. Selectivity of Adsorption of Thiophene and its Derivatives on Titania Anatase Surfaces: A Density Functional Theory Study

   • Siddarth Sitamraju
   • Michael J. Janik
   • Chunshan Song

   Original Paper 20 April 2012 Pages: 229 - 242

   

3. Enantiospecific Chemisorption of Amino Acids on Step Decorated Chiral Cu Surfaces

   • Jeong Woo Han

   Original Paper 20 April 2012 Pages: 243 - 259

   

4. Quantum Chemical Determination of Stable Intermediates on CO₂ Adsorption Onto Metal(Salen) Complexes

   • Maria C. Curet-Arana
   • Paul Meza
   • Rafael Soler

   Original Paper 21 April 2012 Pages: 260 - 266

   

5. Influence of Sulfur Poisoning on CO Adsorption on Pd(100)

   • Dominic R. Alfonso

   Original Paper 24 April 2012 Pages: 267 - 279

   

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

   • Bin Liu
   • Jeffrey Greeley

   Original Paper 01 May 2012 Pages: 280 - 289

   

7. Decomposition of Furan on Pd(111)

   • Ye Xu

   Original Paper 24 April 2012 Pages: 290 - 299

   

8. Aqueous N₂O Reduction with H₂ Over Pd-Based Catalyst: Mechanistic Insights From Experiment and Simulation

   • Dorrell C. McCalman
   • Kathleen H. Kelley
   • William F. Schneider

   Original Paper 04 May 2012 Pages: 300 - 312

   

9. A Comparative Density Functional Theory Study of Water Gas Shift Over PdZn(111) and NiZn(111)

   • Haojuan Wei
   • Carolina Gomez
   • Randall J. Meyer

   Original Paper 21 April 2012 Pages: 313 - 321

   

10. Evolution of Pt and Pt-Alloy Catalytic Surfaces Under Oxygen Reduction Reaction in Acid Medium

    • P. B. Balbuena
    • R. Callejas-Tovar
    • G. E. Ramírez-Caballero

    Original Paper 20 April 2012 Pages: 322 - 335

    

11. Search Directions for Direct H₂O₂ Synthesis Catalysts Starting from Au₁₂ Nanoclusters

    • L. C. Grabow
    • B. Hvolbæk
    • J. K. Nørskov

    Original Paper 05 May 2012 Pages: 336 - 344

    

12. Platinum Nanoclusters Exhibit Enhanced Catalytic Activity for Methane Dehydrogenation

    • Zhuo Cheng
    • Nathan A. Fine
    • Cynthia S. Lo

    Original Paper 24 April 2012 Pages: 345 - 352

    

13. Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts

    • Glen Allen Ferguson
    • Faisal Mehmood
    • Larry A. Curtiss

    Original Paper 25 April 2012 Pages: 353 - 365

    

14. Estimating the Thermochemistry of Adsorbates Based Upon Gas-Phase Properties

    • C. Franklin Goldsmith

    Original Paper 25 April 2012 Pages: 366 - 375

    

15. Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties

    • Hongliang Xin
    • Adam Holewinski
    • Suljo Linic

    Original Paper 20 April 2012 Pages: 376 - 390

    

16. 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
    • Dan C. Sorescu

    Original Paper 20 April 2012 Pages: 391 - 401

    

17. Construction of New Electronic Density Functionals with Error Estimation Through Fitting

    • V. Petzold
    • T. Bligaard
    • K. W. Jacobsen

    Original Paper 24 April 2012 Pages: 402 - 417