Leaching of palladium atoms from small cluster models during Heck reactions – An experimental and theoretical study
Catalysis Communications
2022
165
106441
The origin of the particle-size-dependent selectivity in 1-butene isomerization and hydrogenation on Pd/Al2O3 catalysts
Nature Communications
2021
12
1
Ethene Conversion at a Zeolite‐Supported Ir(I) Complex. A Computational Perspective on a Single‐Site Catalyst System
ChemCatChem
2021
Probing the Positions of TeO Moieties in the Channels of the MoVNbTeO M1 Catalyst: A Density Functional Theory Model Study
Catalysis Letters
2021
How TeO Defects in the MoVNbTeO Catalyst Material Affect the V4+ Distribution: A Computational Study
The Journal of Physical Chemistry C
2020
124
34
18628-18638
Strain and Low-Coordination Effects on Monolayer Nanoislands of Pd and Pt on Au(111): A Comparative Analysis Based on Density Functional Results
The Journal of Physical Chemistry C
2020
124
24
13225-13230
Modeling the effect of ligands and solvation on hydrolysis variants in the Pd(II)-Catalyzed hydroxycarbonylation of pentenoic acids
Journal of Organometallic Chemistry
2020
914
121221
C–C coupling at a zeolite-supported Rh(i) complex. DFT search for the mechanism
Catalysis Science & Technology
2019
9
11
2781-2793
Reactivity trends of the MoVOx mixed metal oxide catalyst from density functional modeling
Catalysis Science & Technology
2019
9
7
1559-1569
CO2 reduction by H2 to CHO on Ru(0001): DFT evaluation of three pathways
Surface Science
2019
681
54-58