Highlights with ‘Relativistic DFT’

Improving Hydrogen Evolution by Mn Doping MoS2 Nanosheets: DFT QTAIM analysis

In a recent combined experimental and theoretical paper, periodic DFT calculations and Bader’s QTAIM analysis explain, at the atomistic level, the enhancement of the performance of MoS2 2D material for the hydrogen evolution reaction (HER),...

10- and 14-Valence-Electron Triple Bond Systems: Isoelectronic Families Differing By a dδ4 Ring

Triple bonded A≡A’ 10-valence electrons (VE) main-group diatomics, such as N2, CO, CN- and NO+, have a strong σ2π4 triple bond plus a lone pair at each end. Adding four more valence electrons, as in...

Actinide-Lanthanide bonding unraveled

Metal-metal bonding is a classic research topic in chemical bonding studies and has been applied as a tool for developing molecular magnets as well as for addressing challenges in biology, energy, and catalysis. In particular,...

Relativistic effects boost the termination of the classic periodic law of chemistry for the heavy elements

Many chemistry textbooks assume the unlimited validity of a simplified Periodic Law of Elements. In Nature, the chemical periodicity of the elements results from the large energy gaps between the atomic core and valence shells...

Singlet-Triplet (S0 – T1) gap with spin-orbit qs-GW-Bethe−Salpeter Equation (video tip of the week)

In this video tip of the week we’ll show how you can now use spin-orbit in combination with GW-BSE calculations for most accurate excitation energies. See also our GW-BSE tutorial.

Large-Scale spin-orbit coupled GW-Bethe-Salpeter equation calculations in AMS

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...

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...

XPS: Predicting core Ionization Potentials with ADF (video tip of the week, new tutorial)

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...

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...