Highlights with ‘ADF’

AMS2020 released: ML Potentials, G0W0, QM/MM, multiple COSMO-RS species

The SCM team is proud to present the Amsterdam Modeling Suite 2020. Read the release notes for more details. A fast G0W0 and RPA implementation is available in ADF. Furthermore, ADF has been fully integrated...

XPS and NEXAFS study of an ambipolar phosphorescent host material for OLEDs

The single channel DFT-KS approach with Transition Potential (TP) scheme1  (DFT-TP) is able to describe the K-shell NEXAFS spectra of light atoms by including most of the relaxation effects upon the core−hole formation. It provides a single set...

Unraveling the stability of ThO2 nanoclusters

In the field of nanotechnology, the ultimate goal is to produce nanostructures with specially tailored properties that contrast with those in the bulk. Actinide dioxide nanomaterials play an increasingly important role in the design of...

Photochemical water oxidation by uranyl nitrate

Uranyl coordination chemistry enables a wide range of chemical transformations which have been recently reviewed by Arnold et al. [Chem. Rev. 2019, 10595]. Especially the photochemical properties of uranyl complexes are promising.Among all the photo-assisted...

Designing new dyes for smart solar windows

A new dye-sensitized solar cell (DSSC) is reported, using donor-bridge-acceptor dyes with a ‘smart’ photochromic diphenyl-naphthopyran bridge. This bridge unit converts under radiation switching from a transparent to a colored state, while it thermally reverts...

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...

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...

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...