104 citations · 165 across the 11 of their papers we have counts for
11 papers
Computational Design of Boron-Free Triangular Molecules with Inverted Singlet-Triplet Energy Gap
M. W. Duszka, M. F. Rode, A. L. Sobolewski
A novel, computationally designed, class of triangular-shape organic molecules with an inverted singlet-triplet (IST) energy gap is investigated with the aid of ab initio methods o…
Photochemical Hydrogen Storage with Hexaazatrinaphthylene (HATN
Olaf Morawski, Paweł Gawryś, Jarosław Sadło +1
When irradiated with violet light, hexaazatrinaphthylene (HATN) extracts a hydrogen atom from an alcohol forming a long-living hydrogenated species. The apparent kinetic isotope ef…
Water Oxidation and Hydrogen Evolution with Organic Photooxidants: A Theoretical Perspective
Wolfgang Domcke, Andrzej L. Sobolewski
In this perspective, we discuss a novel water-splitting scenario, namely the direct oxidation of water molecules by organic photooxidants in hydrogen-bonded chromophore-water compl…
Are Heptazine-Based Organic Light-Emitting Diode (OLED) Chromophores Thermally Activated Delayed Fluorescence (TADF) or Inverted Singlet-Triplet (IST) Systems?
Andrzej L. Sobolewski, Wolfgang Domcke
Two chromophores derived from heptazine, HAP-3MF and HAP-3TPA, were synthesized and tested as emitters in light-emitting diodes (OLEDs) by Adachi and coworkers. Both emitters were…
Photooxidation of water with heptazine-based molecular photocatalysts: Insights from spectroscopy and computational chemistry
Wolfgang Domcke, Andrzej L. Sobolewski, Cody W. Schlenker
We present a conspectus of recent joint spectroscopic and computational studies which provided novel insight into the photochemistry of hydrogen-bonded complexes of the heptazine (…
Solar energy harvesting with carbon nitrides: Do we understand the mechanism?
Wolfgang Domcke, Johannes Ehrmaier, Andrzej L. Sobolewski
The photocatalytic splitting of water into molecular hydrogen and molecular oxygen with sunlight is the dream reaction for solar energy conversion. Since decades, transition-metal-…
Organic photovoltaics without p-n junctions: Computational study of ferroelectric columnar molecular clusters
Andrzej L. Sobolewski
Structural and electronic properties of ferroelectric columnar clusters constructed from benzene-1,3,5-tricarboxylic acid, (B3CA)n, were investigated at the Hartree-Fock level. It…
Ferrimagnetism in 2D networks of porphyrin-X and -XO (X=Sc,...,Zn) with acetylene bridges
Malgorzata Wierzbowska, Andrzej L. Sobolewski
Magnetism in 2D networks of the acetylene-bridged transition metal porphyrins M(P)-2(C-C)-2 (denoted P-TM), and oxo-TM-porphyrins OM(P)-2(C-C)-2 (denoted P-TMO), is studied with th…
Contacts for organic switches with carbon-nanotube leads
Malgorzata Wierzbowska, Michal F. Rode, Mikolaj Sadek +1
Molecular devices, as future electronics, seek low-resistivity contacts for the energy saving. At the same time, the contacts should intensify desired properties of tailored electr…
Multipeak Negative Differential Resistance from Interplay between Nonlinear Stark Effect and Double-Branch Current Flow
Mikolaj Sadek, Malgorzata Wierzbowska, Michal F. Rode +1
Multipeak negative differential resistance (NDR) molecular devices are designed from first principles. The effect of NDR is associated with the non-linear Stark shifts and the elec…
Switching the Conductance of a Molecular Junction using a Proton Transfer Reaction
C. Hofmeister, R. Härtle, O. Rubio-Pons +3
A novel mechanism for switching a molecular junction based on a proton transfer reaction triggered by an external electrostatic field is proposed. As a specific example to demonstr…