Deutsch Intern
    Prof. Dr. B. Engels


    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

    After exciting lectures: Party at the beach! #STChem2021

    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

    Luca Craciunescu

    Theoretical Investigations on Acenes and Acene Clusters


    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).

    Successful Bachelor Thesis

    Pauline Langowski

    Reaction Pathway Generation - Refinement of Internal Interpolation Procedure