| 1 |
Acrolein oxidation to acrylic acid over the MoVOx material. Insights from DFT modeling
Fjermestad T, Li WQ, Rugg G, Ishida S, Okuno M, Sagi K, Genest A, Rosch N
Applied Catalysis A: General, 565, 68, 2018 |
| 2 |
DFT Variants for Mixed-Metal Oxides. Benchmarks Using Multi-Center Cluster Models
Rugg G, Genest A, Rosch N
Journal of Physical Chemistry A, 122(35), 7042, 2018 |
| 3 |
Ethene hydrogenation on zeolite-supported rhodium clusters. A mechanistic study by density functional and microkinetic modeling
Markova VK, Vayssilov GN, Genest A, Rosch N
Applied Catalysis A: General, 543, 201, 2017 |
| 4 |
Quantum chemical modeling of tri-Mn-substituted W-based Keggin polyoxoanions
Kremleva A, Aparicio PA, Genest A, Rosch N
Electrochimica Acta, 231, 659, 2017 |
| 5 |
Assessment of Hybrid Density Functionals for the Adsorption of Carbon Monoxide on Platinum Model Clusters
Soini TM, Genest A, Rosch N
Journal of Physical Chemistry A, 119(17), 4051, 2015 |
| 6 |
Does the Preferred Mechanism of a Catalytic Transformation Depend on the Density Functional? Ethylene Hydrosilylation by a Metal Complex as a Case Study
Wu Y, Genest A, Rosch N
Journal of Physical Chemistry A, 118(16), 3004, 2014 |
| 7 |
Comment on "Towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol" [J. Catal. 269 (2010) 411-420]
Basaran D, Genest A, Rosch N
Journal of Catalysis, 287, 210, 2012 |
| 8 |
Impurity effects on small Pd clusters: A relativistic density functional study of Pd4X, X = H, C, O
Genest A, Kruger S, Rosch N
Journal of Physical Chemistry A, 112(33), 7739, 2008 |
