Highlights with ‘spectroscopy’

AMS2022 Webinar series (fall)

Following the spring series of AMS2022 webinars (see also the AMS2022 webinar playlist), we are organizing a new series of webinars this fall. We will again have experts on a range of different topics presenting...

AMSspectra: Comparison with experimental spectra (video tip of the week)

In this 15th video tip of the week, Ole compares experimental and simulated NMR spectra with AMSspectra. The video is based on the ADF tutorial H-NMR with spin-spin coupling.

New ADF teaching exercises computational chemistry course

We hope you will find the new computational chemistry course by Amanda Morgenstern from UCCS useful for your own classes. The assignments are available as pdf from the links below. Answer keys can be requested from Amanda....

Accurate ionization potentials and electron affinities with qsGW (video tip of the week)

In this seventh video tip of the week, Ole showcases how to use the new qsGW code in ADF to accurately predict ionization energies without the need to search for a suitable functional. The video...

Fast and accurate ionization potentials and electron affinities with qsGW

In various areas of chemistry and material science, ranging from the design of photovoltaic devices to the understanding of photodamaged DNA, the precise calculation of electron attachment and removal energies using the GW method is...

Low-order scaling and accurate GW calculations with ADF

The GW method has become an increasingly popular method to calculate charged excitations in molecules. However, achieving consensus between different GW codes is challenging since GW calculations are very sensitive with respect to many technical...

XPS and NEXAFS study of an ambipolar phosphorescent host material for OLEDs

The single channel DFT-KS approach with Transition Potential (TP) scheme1  (DFT-TP) is able to describe the K-shell NEXAFS spectra of light atoms by including most of the relaxation effects upon the core−hole formation. It provides a single set...

Introduction to Molecular Dynamics for Quantum Chemists – FTIR

Next up in the series of videos by our experts is Rosa, who will give an introduction to Molecular Dynamics for quantum chemists. She will show how to use MD with electronic structure methods (DFTB)...

Improved absolute configuration determination of complex molecules with VCD

All biological systems are three-dimensional and determining the exact configuration of the system is important for pharmaceutical applications and drug design. However, determining 3D-structures is complicated and difficult. Vibrational circular dichroism is a method using...

Fast & efficient plasmonic excitations in metallic nanoparticles

The great potential of employing tight-binding approximations after a regular DFT ground state calculation has been demonstrated in a recent paper. With the TD-DFT+TB approach (see thesis by Robert Rüger), plasmon resonances in large silver, gold,...