News
Successful Bachelor Thesis
Kira Diemer
QM model calculations for covalent inhibition of serine, threonine and cysteine proteases by α,β unsaturated substrates
Successful Bachelor Thesis
Wilhelm Neumann
Model Reactions of Covalent Inhibition Reactions of Serine, Threonine and Cysteine Proteases
Visiting the da Silva Jr. Group in Belo Horizonte, Brazil
Quantum chemistry goes abroad! With seminars and lectures, we introduced the group of Eufranio da Silva Jr. at the UFMG in Belo Horizonte to the basics of quantum chemistry. The Brazilians are mainly researching quinones and studying them for their photophysical properties and medical applications. Needless to say, an exciting cooperation has started, the results of which are eagerly awaited!
Congrats on your promotion, Sara!
Congratulations to our dear Sara for successfully defending her disseration! Her extraodinary scientific commitment and her high spirits will be missed in the group. Accordingly, we saw her off fittingly with a few rounds of shots and a megaphone and we wish her all the best for her meteoric rise in industry!
WATOC2020 in Vancouver
Presentation of Our Research
After the 12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) 2020 could not take place like planned, it was postponed to 2022. Of course we did not let the chance to visit an in-person conference slip! We gained a lot of knowledge from the lectures on opportunities and risks of machine learning, reaction mechanisms, excited states and many more, and also presented our own research either as a talk or as a poster.
Congrats on your promotion, Dustin!
Congratulations to our programmer Dustin for successfully defending his dissertation! He helped to deliver our UNICORN and to keep it alive as long as possible. We will always fondly remember the farewell round at the Hubland-Greek's, thank you again for the invitation! Furthermore, we wish you all the best for your integration into the grass-roots democracy Switzerland.
Congrats on your promotion, Paul!
Congratulations to Paul for defending his dissertation! As they say: If it takes long enough, it will be all right in the end. We wish you all the best for your career in industry.
Successful Bachelor Thesis
Koray Can
Characterisation of Homo and Hetero Dimers of Curcumin and Sodium Taurocholate
Successful Master Thesis
Lukas Meier
Benchmark Calculations for the Study of Chemical Shifts and Excited States on Boron-Boron Bonding Systems
Successful Master Thesis
Jonas Klopf
Benchmark Studies on Boron-Containing Compounds: Accuracy in Describing NMR Shifts and Electronically Excited States
Successful Master Thesis
Christian Schärf
Machine Learning Interpolated Corrections for Umbrella Sampling
Congrats on your promotion, Susanne!
Congratulations to Susanne for successfully defending her dissertation! She supported the group in all things programming and filled it with life by a virtual petting zoo. We will always fondly remember the farewell round at the Italian's just around the corner, thank you again for the invitation! Furthermore, we wish you all the best for your career in industry.
Successful Master Thesis
Christoph Herok
Hydroboration Mechanisms of a Reduced 9,10-Diboraanthracene Catalyst
Successful Bachelor Thesis
Hieu Nguyen
Benchmark of Computational Entropy Estimation Methods for Small Organic Molecules
Successful Master Thesis
Alexander Geis
MD Simulations on Viscosity and Conductivity of Ionic Liquids of Cyanoborates
Successful Master Thesis
Jessica Meyr
Theoretical Investigations on Vinylsulfone-Based Inhibitors of Rhodesain
Eileen is done, too!
Being part of the theoretical chemistry department since her Bachelor and Master studies, Eileen now, on May the 9th, defended her PhD thesis with brilliance. After hard work follows a well deserved vacation in the US and the move to Bavaria’s capital. In Munich she will work in the field of Quantum Computers. We know about Quantum and we know about computers, what could possibly go wrong? With Eileen on the lead: nothing! We wish the best of luck in the very distant Munich!
Congratulations Anna
Anna has defended her thesis on the 15th of february and can finally be called Frau Doktor Anna.We wish every success in the neighboring building of the 42.
Goodbye ECPC! Welcome UNICORN
After a long, hard and exhausting relocation, the programmer team has succesfully moved our new headnode. Welcome new computing slave Unicorn (Unbelievable Nice Irreplaceable Cluster Of Researching Nature). Goodbye loyal ECPC, which took a lot of work over the years.
MWM Summer School 2018 - Modern Wavefunction Methods in Electronic Structure Theory
Participants: Dustin Kaiser, Sara Wirsing
During the week at the “Wissenschaftspark“ in Gelsenkirchen we could expand our knowledge on the basics of and recent progresses in ab initio methods. This newly acquired skills were then strengthened in challenging, practical courses which could easily cause a little headache. Luckily, there were enough “Leidensgenossen”, who were eager to share a drink and revitalize for the next interesting (and a little bit exhausting) day.
Excellent Highschool Diploma
Successful master thesis of Sara Wirsing and our new PhD student
Topic of the master thesis: Theoretical Investigations on Perylene-Based Bilayer Systems
Successful Bachelor Thesis
Nora Marie Knickmeier
Development of Methods to Generate Appropriate Subsystems for Translation-Rotation-Internal Coordinates and their Implementation
Successful Bachelor Thesis
Jessica Meyr
QM / QM / MM studies -Influence of an additional QM-layer on the inhibition of rhodesain with K11777
Meeting in Rückersbach
Marian Deutsch (Poster session): Investigation on Squaraine Monomers and Dimers
Julian Erdmannsdörfer (Talk): Redundant Internal Coordinates For Efficient Geometry Optimization
In 2018, too, the "Forschergruppe" FOR1809 (word for word translation: group of researchers) took the opportunity to meet in Rückersbach to present many interesting topics all around light induced dynamics. Furthermore there was an active exchange between the members by enjoing a pleasent hops smoothy and deliciouse food which might induced enlightment for one or another (this pun worked much better in German).
