Wussow, Katharina;Abram, Andrea;Köhler, Klaus;Chang, Chun-Ran;Genest, Alexander;Li, Jun;Rösch, Notker
Leaching of palladium atoms from small cluster models during Heck reactions – An experimental and theoretical study
Catalysis Communications
2022
165
106441

Genest, Alexander;Silvestre-Albero, Joaquín;Li, Wen-Qing;Rösch, Notker;Rupprechter, Günther
The origin of the particle-size-dependent selectivity in 1-butene isomerization and hydrogenation on Pd/Al2O3 catalysts
Nature Communications
2021
12
1

Vummaleti, Sai V. C.;Genest, Alexander;Rösch, Notker
Ethene Conversion at a Zeolite‐Supported Ir(I) Complex. A Computational Perspective on a Single‐Site Catalyst System
ChemCatChem
2021

Arce-Ramos, Juan Manuel;Rugg, Graham;Genest, Alexander;Rösch, Notker
Probing the Positions of TeO Moieties in the Channels of the MoVNbTeO M1 Catalyst: A Density Functional Theory Model Study
Catalysis Letters
2021

Arce-Ramos, Juan Manuel;Genest, Alexander;Rösch, Notker
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

Santana, Juan A.;Cruz, Bryan;Melendez-Rivera, Joshua;Rösch, Notker
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

Kuriakose, Nishamol;Vummaleti, Sai V.C.;Genest, Alexander;Rösch, Notker
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

Vummaleti, Sai V. C.;Kuriakose, Nishamol;Dinda, Shrabani;Wu, Yin;Genest, Alexander;Rösch, Notker
C–C coupling at a zeolite-supported Rh(i) complex. DFT search for the mechanism
Catalysis Science & Technology
2019
9
11
2781-2793

Li, Wen-Qing;Fjermestad, Torstein;Genest, Alexander;Rösch, Notker
Reactivity trends of the MoVOx mixed metal oxide catalyst from density functional modeling
Catalysis Science & Technology
2019
9
7
1559-1569

Chiorescu, Ion;Arce-Ramos, Juan;Li, Wen-qing;Genest, Alexander;Rösch, Notker
CO2 reduction by H2 to CHO on Ru(0001): DFT evaluation of three pathways
Surface Science
2019
681
54-58