Calculated electric field gradients (EFGs) are instrumental in the interpretation of experimentally determined nuclear quadrupole interactions (NQIs), in terms of electronic and molecular structure. Obtaining accurate calculated EFGs is therefore central for studying the structure...
Following the spring and fall AMS2022 webinars (see also the AMS2022 webinar playlist), we are organizing a new series of webinars this spring with experts on a range of different topics presenting theory, relevant applications,...
Join our next FREE webinar in our Spring Webinar series 2023 with SCM’s founder Professor Evert Jan Baerends! This is a unique opportunity to deepen your knowledge about computational chemistry and some of the theory...
Join our next FREE webinar in our Spring Webinar series 2023 to learn about the Energy Decomposition Method (EDA) and its applications (EDA tutorial). Next Wednesday, May 24th, 2023, 15:00 CEST, with Professor Célia Fonseca...
Register for our FREE AMS2023 Released: New features Webinar! Learn about: Next Wednesday, May 17th, 2023, 15:00 CEST, with our Product Manager Matti Hellström. Register at: https://attendee.gotowebinar.com/register/4341128523549974617 Or subscribe below to get a personal invitation...
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...
In a recent study published in the journal Nature, Dr. Prashant Kumar, in the group of Prof. Kotov at the University of Michigan (USA), reports on bowtie nanostructured microparticles with a chemical structure displaying chirality...
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...