Today, Felix will present at the School on High-Performance Multilayer Molecular Dynamics Approaches in Madrid. He will talk about classification and analysis of excited states in the morning, and present the practical use of TheoDORE in the afternoon. Please, see the official web page for online joining instructions.
Talk
Magnetically induced currents
On the 14th of September Felix will give a talk at MAGIC 2022 (4th workshop on MAGnetically Induced Currents in molecules).
Title: “Bridging between the magnetic and molecular orbital pictures of excited-state aromaticity”
You can download the slides here.
10th OpenMolcas Developers’ Workshop
Tomorrow, Felix will give a talk at the 10th OpenMolcas Develepors’ Workshop.
Content covered
- Applications of OpenMolcas to compute luminescence spectra of lanthanide complexes
- The Columbus/OpenMolcas interface and the new Columbus open-source release
Exciton dynamics
Tomorrow, Felix will give a talk at the virtual CECAM workshop “Exciton Dynamics in Functional Materials: New Theoretical Frontiers.”
Title: Detailed Insight into Exciton Wavefunctions from Quantum Chemistry Computations
You can download the slides here.
Talk: excited-state aromaticity
Today Felix is giving a talk at the Computational PhotoChemistry Online Meeting 2021: Tuning photophysical properties via excited-state aromaticity
The talk discusses the effects of aromaticity on excited-state energies and other properties. Strategies for quantifying and visualising aromaticity are shown as well.
Three recent papers are discussed:
- A method for the visualisation of chemical shielding tensors (VIST) [EJOC 2021, 17, 2529]
- Excited-state aromaticity in biphenylene derivatives [Chemistry 2021, 3, 532]
- Properties of formally antiaromatic macrocycles [Org. Chem. Front. 2021, in print]
You can download the slides here:
Talk at Faraday Symposium
Today at 13:00, Felix will give a talk at the Faraday Joint Interest Group Conference.
New Analysis Tools for Excited-State Quantum Chemistry: Turning Numbers into Chemical Insight
You can download the slides here.
VISTA Talk
This Thursday at 14:30 GMT, Felix will give a talk at the Virtual International Seminar on Theoretical Advancements (VISTA). Title:
New Analysis Tools for Excited-State Quantum Chemistry: Turning Numbers into Chemical Insight
Feel free to join via the VISTA web page.
You can download the slide here:
RSC Science Divisions Online Symposia
Today, Felix will give a talk at the Faraday Division Online Symposium.
New analysis tools for excited-state quantum chemistry:
Turning numbers in to chemical insight
You can download the slides here:
Q-Chem webinar
Today at 6pm, Felix will give a talk as part of the Q-Chem webinar series. The talk will discuss Q-Chem’s features for extended excited-state wavefunction analysis implemented via the libwfa library.
New Analysis Tools for Excited-State Quantum Chemistry:
The libwfa Library in Q-Chem
Please, register if you are interested.
Click here for a YouTube recording of the presentation.
The WFA module in OpenMolcas
Tomorrow, Felix will give a seminar talk at the online OpenMolcas meeting. Title: Wavefunction analysis in OpenMolcas: Fragment-based analysis and de-excitations
You can download the slides here: