Highlights with ‘spectroscopy’

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,...

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.

Arno Förster awarded the Dick Stufkens Prize 2023 for his implementation of the GW-BSE method in ADF

We are thrilled to announce that Dr. Arno Förster, our collaborator and Assistant Professor at the Vrije Universiteit Amsterdam, has been awarded the prestigious Dick Stufkens Prize 2023 for his outstanding contributions to the field...

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...

AMS2023 Webinar Recordings

The recordings of the AMS2023 spring webinar series are now all available on our YouTube channel The AMS2023 Release: New Features Presented by Matti Hellström, SCM (Slides).  Discovering the uniqueness of hydrogen bonding with the...

Webinar 6: Multiscale optimisation of OLED materials and devices

Join our final FREE webinar in our Spring Webinar series 2023 on Wednesday 28nd June, at 15:00h CEST, with Dr. Engin Torun from Simbeyond, and Dr. Robert Rüger, from SCM, to learn about Multiscale optimisation...

AMS2023 Webinar series (spring)

Following the spring and fall AMS2022 webinars (see also the AMS2022 webinar playlist), we organized a new series of webinars this spring with experts on a range of different topics presenting theory, relevant applications, and...

Webinar 4: Time Dependent Density Functional Theory (TDDFT) + Tight Binding (TB) gradients

Join our next FREE webinar in our Spring Webinar series 2023 on Wednesday 14th June, at 15:00h CEST, with University Distinguished Professor at Kansas State University Christine Aikens, and Dr. Shana Havenridge, Postdoctoral Appointee at...

Analytical Excited State Gradients for Time-dependent Density-functional Theory plus Tight-binding (TDDFT+TB)

Excited states play a vital role in photochemical mechanisms, and therefore, understanding these states directly influences the ability to find new highly luminescent materials, photocatalysts, fluorescent probes, photovoltaic devices, and more. Unfortunately, modelling excited state...

AMS2023 New Release Webinar

Register for our FREE AMS2023 Released: New features Webinar! Learn about: Next Wednesday, May 17th, 2023, 15:00 CEST, with our Product Manager Matti Hellström. Register at: https://attendee.gotowebinar.com/register/4341128523549974617 Or subscribe below to get a personal invitation...