Today the website vibmolcryst.eu was launched, which will communicate the progress of my recently started EU project #VibMolCryst. Therein, we aim to improve the computational description of vibrational spectra for molecular crystals. Marie Skłodowska-Curie Actions QuantChem

This is the Twitter account of the Quantum Chemistry Research Group at Uni Graz/University of Graz.

Our latest reference values for benchmarking the accuracy of computational methods for molecular crystals published in PCCP pubs.rsc.org/en/content/art…

Congratulations Peter Hartmann on your new paper!

We are glad to welcome Nina Strasser as new PhD student in our group.

Tomorrow at 10:15 a.m. there will be a talk by Johannes Hoja in the PhD seminar at the University of Graz entitled "Why do you want to calculate molecular crystals and how to do it?" see chemie.uni-graz.at/de/studieren/d…

Tomorrow at 10:15 a.m. there will be a talk by Peter Hartmann in the PhD seminar at the University of Graz entitled "Density Functional Theory as a First Aid Kit to explain Enantio- and Regioselectivities of Organic Reactions" see chemie.uni-graz.at/de/studieren/d…

Our new dataset for machine-learning based models:

Check out the #EuropeanResearchShowcase today and tomorrow, which will include also a video about my current research. #VibMolCryst #MSCA

My contribution to the #EuropeanResearchersNight #EuropeanResearchShowcase #VibMolCryst #MSCA QuantChem Uni Graz/University of Graz Marie Skłodowska-Curie Actions

Today we started our own group YouTube channel at youtube.com/channel/UCk3dI…, where we will post from time to time videos about the research and teaching performed in our group. The first video gives a broad overview of the research within the EU project of Johannes Hoja. Uni Graz/University of Graz

This Friday at 2 pm there will be a talk by Anatole von Lilienfeld about "Chemical Compound Space from First Principles" in the PC/TC Seminar Uni Graz/University of Graz (SR 09.02), see chemie.uni-graz.at/de/seminar-phy…

Tomorrow (Nov. 5) at 2 pm there will be a talk by Sebastian Mai (University of Vienna) about "Computational Photodynamics using the SHARC Approach: Development and Applications" in the PC/TC Seminar Uni Graz/University of Graz (HS 10.01), see chemie.uni-graz.at/de/seminar-phy…

Intramolecular resonance-assisted hydrogen bonds: Insights from symmetry adapted perturbation theory doi.org/10.1016/j.chem…

Tomorrow, I will finally give my first in-person talk since the start of the pandemic at #APSMarch in Chicago. #VibMolCryst #MSCA QuantChem Uni Graz/University of Graz