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...
Highlights with ‘ADF’
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...
Photonically active bowtie nanoassemblies with chirality continuum
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...
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...
Effects of relativity on superheavy dimers
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...
Substituent Screening with PLAMS (video tip of the week, new tutorial)
In this video tip of the week, Ole combines two workflows from the PLAMS manual for a quick example of automatic substituent screening with successive filtering by TD-DFT excitation energies.
Much faster vibrational spectra with Mode Refinement (video tip of the week)
In this video tip of the week, Ole demonstrates how the mode refinement in AMS can save you a lot of compute time when calculating vibrational spectra.
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...
Large-scale self-consistent GW-Bethe-Salpeter-Equation calculations in ADF
The GW-Bethe-Salpeter Equation (BSE) (GW-BSE for short) is a state-of-the-art approach to calculate low-lying vertical excited states of molecular systems. Compared to Time-Dependent Density Functional Theory (TDDFT), it offers major improvements in the description of charge-transfer...
A new auxiliary basis set for (almost) all the elements of the periodic table optimized for accurate and fast TDDFT calculations
Recently, a new algorithm, polTDDFT, to solve the TDDFT equations for large systems has been proposed and implemented in ADF [1]. PolTDDFT is a valid alternative to the Casida – Davidson approach when a very...