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...
Highlights with ‘inorganic chemistry’
Webinar 3: Excitation energy calculations with (nearly) exact Kohn-Sham potentials
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...
Multiscale Modelling of Transition Metal Carbides
This week SCM is hosting Hector Prats from Stamatakis Research Group at University College London! He is involved in the ReaxPro project and is visiting us to learn and explore all the tools included in...
Discovering the uniqueness of hydrogen bonding with the Energy Decomposition Analysis
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...
L-Edge X-Ray spectrum NEXAFS (video and new tutorial)
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....
Reductive Coupling of Nitric Oxide by Cu(I)
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...
Electronic structure and magneto-structural correlation study of Cu2UL
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...
Work functions at interfaces with BAND (video tip of the week, new tutorial)
In this video tip of the week, Ole demonstrates how easily the work function can be calculated with our periodic DFT code BAND due to the support of true 2D-periodicity. A step-by-step version of the...
New tutorial: Chemical Vapor Deposition / Atomic Layer Deposition with ReaxFF
Gain inside into the modeling concepts behind a fully atomistic simulation of chemical vapor deposition. A new step-by-step ReaxFF tutorial shows how acceleration methods combine with the molecule gun/sink to simulate chemical vapor / atomic...
Systems Inorganics: Finding a Needle in a Haystack
In computational mass spectrometry, one often tackles the problem of correlating a mass spectrometry signal to a viable and chemically sound structure. Although such problems are commonly solved in organic chemistry, sometimes even with simple...