| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A Comparative Density Functional Theory Study of Water Gas Shift Over PdZn(111) and NiZn(111)
|
Wei, Haojuan
|
|
2012
|
55 |
5-6 |
p. 313-321
|
article
|
| 2 |
Aqueous N2O Reduction with H2 Over Pd-Based Catalyst: Mechanistic Insights From Experiment and Simulation
|
McCalman, Dorrell C.
|
|
2012
|
55 |
5-6 |
p. 300-312
|
article
|
| 3 |
Construction of New Electronic Density Functionals with Error Estimation Through Fitting
|
Petzold, V.
|
|
2012
|
55 |
5-6 |
p. 402-417
|
article
|
| 4 |
Decomposition of Furan on Pd(111)
|
Xu, Ye
|
|
2012
|
55 |
5-6 |
p. 290-299
|
article
|
| 5 |
Density Functional Theory Study of Selectivity Considerations for C–C Versus C–O Bond Scission in Glycerol Decomposition on Pt(111)
|
Liu, Bin
|
|
2012
|
55 |
5-6 |
p. 280-289
|
article
|
| 6 |
Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties
|
Xin, Hongliang
|
|
2012
|
55 |
5-6 |
p. 376-390
|
article
|
| 7 |
Enantiospecific Chemisorption of Amino Acids on Step Decorated Chiral Cu Surfaces
|
Han, Jeong Woo
|
|
2012
|
55 |
5-6 |
p. 243-259
|
article
|
| 8 |
Estimating the Thermochemistry of Adsorbates Based Upon Gas-Phase Properties
|
Goldsmith, C. Franklin
|
|
2012
|
55 |
5-6 |
p. 366-375
|
article
|
| 9 |
Evolution of Pt and Pt-Alloy Catalytic Surfaces Under Oxygen Reduction Reaction in Acid Medium
|
Balbuena, P. B.
|
|
2012
|
55 |
5-6 |
p. 322-335
|
article
|
| 10 |
Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts
|
Ferguson, Glen Allen
|
|
2012
|
55 |
5-6 |
p. 353-365
|
article
|
| 11 |
Influence of Sulfur Poisoning on CO Adsorption on Pd(100)
|
Alfonso, Dominic R.
|
|
2012
|
55 |
5-6 |
p. 267-279
|
article
|
| 12 |
Platinum Nanoclusters Exhibit Enhanced Catalytic Activity for Methane Dehydrogenation
|
Cheng, Zhuo
|
|
2012
|
55 |
5-6 |
p. 345-352
|
article
|
| 13 |
Preface: Trends in Computational Catalysis
|
Kitchin, John
|
|
2012
|
55 |
5-6 |
p. 227-228
|
article
|
| 14 |
Quantum Chemical Determination of Stable Intermediates on CO2 Adsorption Onto Metal(Salen) Complexes
|
Curet-Arana, Maria C.
|
|
2012
|
55 |
5-6 |
p. 260-266
|
article
|
| 15 |
Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters
|
Grabow, L. C.
|
|
2012
|
55 |
5-6 |
p. 336-344
|
article
|
| 16 |
Selectivity of Adsorption of Thiophene and its Derivatives on Titania Anatase Surfaces: A Density Functional Theory Study
|
Sitamraju, Siddarth
|
|
2012
|
55 |
5-6 |
p. 229-242
|
article
|
| 17 |
Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method
|
Zou, Chenyu
|
|
2012
|
55 |
5-6 |
p. 391-401
|
article
|
Journal description