The GW method is a state-of-the-art approach for the calculation of the electronic structure of molecules and can be used to calculate ionization potentials (IP) and electron affinities (EA) with high accuracy. The presence of heavy...
SCM’s expert Erik van Lenthe demonstrates how to calculate X-ray absorption spectra with ADF. Erik walks you through the simulation of core excitations with ADF, including spin-orbit coupling, TDDFT and the fast transition potential method....
Nitric oxide (NO(g)) plays a ubiquitous role as a signaling molecule and strengthens the mammalian host defense response by effecting oxidative destruction of harmful pathogen biomolecules (i.e., by oxidation and/or nitration). Toxic overproduction of NO(g) and reactive NOx products such as...
In this video tip of the week, Ole demonstrates how to calculate core Ionization Potentials as probed in X-ray photoemission spectroscopy. The video is based on the new step-by-step tutorial Core Ionization Potentials (XPS) of...
Inorganic complexes made of actinide elements are attracting interest, both from experimental and theoretical sides, due to their many potential applications in catalysis, magnetic cooling materials, and notably as high spin molecules, which could behave...
Relativistic effects play important roles in the properties of superheavy element dimers. Because no experiment has been performed so far on a system with more than one superheavy atom simultaneously, computational studies are presently the...
Researchers from the University of Amsterdam investigated the effects of twisting an electron donor-acceptor molecule. The conformational dependence of the matrix element for spin–orbit coupling (SOCME) and of the electronic coupling for charge separation are...
With the fluctuations in oil and gas prices, and the consequences of the COVID-19 outbreak, there is an even stronger increasing interest in transforming natural gas into value-added chemicals that have higher economical and strategic...
Nuclear magnetic resonance (NMR) spectroscopy is one of the most important analytical methods for elucidating chemical structures. Nevertheless, for some nuclei the range of possible chemical shifts is huge and corresponding NMR measurements are often...
Cs4PbBr6 belongs to the family of 0D metal halides, with separated and isolated [PbBr6]4- octahedra. These systems, in both nanocrystal and bulk forms, have been reported as being either non-emissive or green-emissive at room temperature...