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...
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...
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.
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.
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...
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...
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...