Publications & Research Highlights

spin-forbidden transitions

Spin-forbidden transitions of a conjugated polymer repeat unit

Explanation of TR-EPR experiments Time-resolved electron paramagnetic resonance (TR-EPR) is an important experimental probe of the dynamics of excited triplet states that are often involved in molecular and biomolecular photo-excited exciton transport processes. A surprising...

In Situ Switching of Quantum Interference in Molecular Tunneling Junctions

Conventional electronics are made up of bulk materials where the components of the system are carved out from bulk (top-down). Molecular electronics takes a different approach where electronic systems are built up atom by atom...

SiC as anode material for sodium ion batteries – a DFT study

Rechargeable sodium-ion batteries (NIB) are similar in function to the widely used lithium-ion batteries (LIB), however, NIBs are comparatively cheaper, safer and use the more abundant Na+ as charge carrier. Battery performance strongly depends on...

Exciton transport 2D semiconductors

Excitons with a twist: 2D optoelectronics

A recent experimental and theoretical study uncovers the effect of twisting layers in van der Waals heterostructures. Exciton transport in heterobilayers of transition metal dichalcogenides (TMDCs, MXenes) is found to be modulated by the twist...

Solid electrolyte interface formation in lithium-ion batteries with ReaxFF

Lithium-ion batteries (LIBs) are widely used in most portable chargeable electronics, such as laptops and cell phones, but also in electric vehicles. An essential part of LIBs is the solid electrolyte interface (SEI) which is...

charge mobility OFET thio

Ambipolar Organic Field-Effect Transistors – Thienoisoindigo Derivatives

A series of substituted, unsymmetrical thienoisoindigo (TIIG) analogues were prepared, crystallized, and tested in thin-film transistors. TIIG and six modifications have been studied experimentally and computationally. The different intermolecular interactions lead to different stacking motifs,...

New single-layer 2D Covalent Organic Framework discovered: TANG-COF

The discovery of ballistic charge transport in graphene ignited the quest for two-dimensional (2D) materials and they are now used in various applications, such as electronics and materials science. In particular, 2D π-conjugated covalent organic...

Improved deep-blue thermally activated delayed fluorescence emitter: TMCz-BO

Traditionally, OLEDs only achieved an internal quantum efficiency of 25% since only singlet excited states can be used to emit fluorescence. The other 75% is excited to a triplet state and recently heavy metals have...

catalysis

Palladium makes PVC industry greener

Poly vinyl chloride (PVC) is one of the most widely used polymers with low cost and outstanding performance, which is synthesized through free radical polymerization reaction of vinyl chloride monomer (VCM). Currently, activated carbon (AC)...

VCD analysis

Improved absolute configuration determination of complex molecules with VCD

All biological systems are three-dimensional and determining the exact configuration of the system is important for pharmaceutical applications and drug design. However, determining 3D-structures is complicated and difficult. Vibrational circular dichroism is a method using...