Topics in Catalysis
A Comparative Density Functional Theory Study of Water Gas Shift Over PdZn(111) and NiZn(111)
Aqueous N2O Reduction with H2 Over Pd-Based Catalyst: Mechanistic Insights From Experiment and Simulation
Construction of New Electronic Density Functionals with Error Estimation Through Fitting
Decomposition of Furan on Pd(111)
Density Functional Theory Study of Selectivity Considerations for C–C Versus C–O Bond Scission in Glycerol Decomposition on Pt(111)
Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties
Enantiospecific Chemisorption of Amino Acids on Step Decorated Chiral Cu Surfaces
Estimating the Thermochemistry of Adsorbates Based Upon Gas-Phase Properties
Evolution of Pt and Pt-Alloy Catalytic Surfaces Under Oxygen Reduction Reaction in Acid Medium
Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts
Influence of Sulfur Poisoning on CO Adsorption on Pd(100)
Platinum Nanoclusters Exhibit Enhanced Catalytic Activity for Methane Dehydrogenation
Preface: Trends in Computational Catalysis
Quantum Chemical Determination of Stable Intermediates on CO2 Adsorption Onto Metal(Salen) Complexes
Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters
Selectivity of Adsorption of Thiophene and its Derivatives on Titania Anatase Surfaces: A Density Functional Theory Study
Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method