56 citations · 84 across the 3 of their papers we have counts for
4 papers
Computational screening study towards redox-active metal-organic frameworks
Jelena Jelic, Dmytro Denysenko, Dirk Volkmer +1
The metal-organic framework (MOF) MFU-4l containing Co(II) centers and Cl- ligands has recently shown promising redox activity. Aiming for further improved MOF catalysts for oxidat…
Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW
Thomas Sirtl, Jelena Jelic, Joerg Meyer +7
The adsorption geometry of 1,3,5-tris(4-mercaptophenyl)benzene (TMB) on Cu(111) is determined with high precision using two independent methods, experimentally by quantitative low…
Control of Intermolecular Bonds by Deposition Rates at Room Temperature: Hydrogen Bonds versus Metal Coordination in Trinitrile Monolayers
Thomas Sirtl, Stefan Schloegl, Atena Rastgoo-Lahrood +6
Self-assembled monolayers of 1,3,5-tris(4'-biphenyl-4"-carbonitrile)benzene, a large functional trinitrile molecule, on the (111) surfaces of copper and silver under ultrahigh vacu…
Exploring Morphology-Activity Relationships: Ab Initio Wulff Construction for RuO2 Nanoparticles under Oxidizing Conditions
Tongyu Wang, Jelena Jelic, Dirk Rosenthal +1
We present a density-functional theory based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations of the crysta…