Here you will find past and upcoming CCC group seminars, which take place on Thursdays at 10:00-12:00 in room G42 (MSB).
To see a list of Anya's past and future conference and seminar presentations, go to the Conferences page.
To see a list of Anya's past and future conference and seminar presentations, go to the Conferences page.
Upcoming
23.10.2025
- Research report: Clara
- Journal club: Stiv
- Secret scientist: Ovidiu
- Conference report: vdW/London Discussion by Jean
- Introduction: New students
- Journal club: Gregor
- Secret scientist: Jean
- Conference report: EuroMOF by Gregor & Catherine, SusML by Anya
- Research report: Gregor
- Journal club: Ovidiu
- Secret scientist: Lewis
- Conference report: IMRC by Clara, FuncMat by Anya
- Research reports: Summer interns
- Journal club: Lewis
- Secret scientist: Catherine
- Research report: Rostislav
- Journal club: Catherine
- Secret scientist: Stiv
- Conference report: xAI by Clara & Gregor
Past
03.07.2025
17.12.2024 (Tuesday!)
14.12.2023 (at 11am!)
15.12.2022
18.11.2021
03.12.2020 (at 15:00-16:30!)
21.11.2019
- Research presentation: Dr. Debolina Misra
- Journal club: Jean "Making SCF Cycles Faster: ORCA’s Fast Coulomb Integrals"
- Secret scientist: Anya - Frank Neese
- Conference report: MADSMIN by Catherine, WATOC by Gregor & Jean
- Research report: Stiv
- Secret scientist: Gregor - Michael O'Keeffe
- Conference report: UKPorMat by Gregor & Jean
- Research report: Ovidiu
- Journal club: Stiv "Review on Quantum-Inspired Representations"
- Secret scientist: Clara - Kristin Persson
- Conference report: ML4MD by Anya, SIMPLAIX Workshop by Rostislav
- Research report: Catherine
- Journal club: Clara "Let’s be F.A.I.R: Good practices for chemical data"
- Secret scientist: Ovidiu - Andre Geim
- Research report: Jean
- Journal club: Ovidiu "Accurate Gas Enthalpies of Formation"
- Secret scientist: Rostislav - Conor W. Colley
- Research report: Gregor
- Journal club: Rostislav "Uncertainty in LLMs"
- Conference report: AI4AM by Clara, CaMML School by Ovi
- Secret scientist: Anya - Angela Wilson
- Research report: Rostislav
- Journal club: Anya "Best practices for non-Aufbau configurations"
- Secret scientist: Catherine - Andy Cooper
- Research report: Paddy
- Journal club: Catherine "Best practices for implicit solvent models"
- Secret scientist: Gregor - Christopher A. Hunter
- Research report: Clara
- Journal club: Gregor "Counterpoise Correction in DFT"
- Secret scientist: Jean - Denis Jacquemin
- Introduction: Lewis
- Research report: Ovidiu
- Journal club: Jean "H/Tt/Pn/Ch/X Bonds"
- Secret scientist: Stiv - Alan Aspuru-Guzik
- Research report: Catherine
- Journal club: Stiv "Examples of inverse molecular design"
- Secret scientist: Clara - Adrian E. Roitberg
- Interim report: Patrick
- Jahresüberblick: Anya
- Journal club: Clara "Foundational Models: Can they do it all?"
- Secret scientist: Ovidiu - Jean-Pierre Sauvage
17.12.2024 (Tuesday!)
- Invited lecture: Dr. Michelle Ernst, University of Zurich
- Journal club: Ovidiu "Minimum Energy Conical Intersections"
- Secret scientist: Rostislav - Klaus-Robert Müller
- Conference report: 2024 MRS Fall Meeting by Gregor and HYMO-M2P by Catherine
- Research report: Jean
- Journal club: Rostislav "Breaking the Equivariance"
- Secret scientist: Anya - Leticia González
- Research report: Gregor
- Secret scientist: Catherine - Michael O'Keeffe
- Conference report: Symposium of the Center for Multiscale Theory and Computation by Anya
- Introduction: Patrick
- Research report: Rostislav
- Journal club: Catherine "Inducing Crystallinity in Covalent Triazine Frameworks"
- Secret scientist: Jean - Roberto Dovese
- Introduction: Clara
- Journal club: Jean "Outline of a transition-state hydrogen-bond theory"
- Secret scientist: Lukrecia - Arthur Lee Samuel
- Conference report: DFT 2024, 60th STC, & SENSE Workshop by Anya, RASPA/iRAPSA Workshop & CMS 2024 by Gregor & Ovi, CASTEP Workshop by Catherine & Ovi
- Introduction: Ovi
- Research report: Zarrar, HY
- Journal club: Anya "Ultrashort H•••H contacts"
- Secret scientist: Stiv - Michelle Ceriotti
- Conference report: 3rd International Conference on Excited State Aromaticity and Antiaromaticity by Stiv, GRC CompChem: Advancing Chemical Discovery Through Theory, Simulation, and Data Science by Anya
- Introduction: Zarrar, HY, Catherine
- Journal club: Lukrecia "Text- and Table-Based Language Models that Mine Materials Science Literature"
- Secret scientist: Gregor - John Pople
- Research report: Stiv
- Secret scientist: Anya - Tess Smidt
- Introduction: Jean
- Short update: Anya
- Journal club: Gregor "SOMO/HOMO Inversion"
- Secret scientist: Rostislav - Berend Smit
- Conference report: SIMPLAIX Workshop & CCSC2024 by Stiv, Rostislav, Lukrecia, & Gregor
- Research report: Tergite, Levi, Tobias
- Journal club: Rostislav “The Importance of Data in Chemistry“
- Research update: Lukrecia & Carina
- Final report: Lilliana
- Journal club: Christopher “Recent Developments in ORR Catalysis“
- Secret scientist: Carina – Pierre Hohenberg
- Research update: Christopher
- Introduction: Tergite, Levi
- Journal club: Anna “Substituent Effects on Non-Covalent Interactions Between Aromatic Systems“
- Secret scientist: Stiv – Rocio Mercado
- Research update: Rostislav
- Journal club: Stiv “Deep Learning – the Death of Physics-Based Kernel Representations?“
- Secret scientist: Lukas – Peter B. Karadakov
- Final reports: Fabian, Sebastian
- Journal club: Alessandro “Non-Adiabatic Excited State Dynamics with Machine Learning“
- Secret scientist: Anna – Alessandro Fortunelli
- Final report: Lukas
- Introduction: Lilliana
- Journal club: Gregor “Chiral phosphoric acid catalysis mechanism“
- Secret scientist: Alessandro – Laura Gagliardi
14.12.2023 (at 11am!)
- Jahresüberblick: Anya
- Journal club: Christopher “Challenges in modelling of electrochemical energy materials“
- Secret scientist: Gregor – Matthew Sigman
- Final reports: Carina, Oliver
- Journal club: Abdel “Room-temperature superconductivity“
- Secret scientist: Anya – Sandra Luber
- Final report: Anastasiia
- Introduction: interns
- Journal club: Anya “Reproducibility in DFT“
- Secret scientist: Rostislav – Jan H. Jensen
- Research report: Abdel
- Journal club: Dominique “Escaping the Curse of Dimensionality“
- Secret scientist: Stiv – Gisbert Schneider
- Introduction: Gregor “My life, my work, my passions”
- Research presentations: Anastasiia, Oliver, Carina
- Conference report: European Conference on Computational and Theoretical Chemistry by Stiv and Rostislav, Paris International School on Advanced Computational Materials Science by Dominique, 9th European Symposium on Organic Reactivity (ESOR2023) by Anya
- Journal club: Rostislav “XAI Methods in Chemistry“
- Secret scientist: Christopher – Trygve Helgaker
- Research report: Stiv
- Conference report: Advanced Quantum ESPRESSO School by Alessandro
- Journal club: Anna “Reaction mechanisms“
- Research report: Alessandro
- Conference report: 17th International Congress on Quantum Chemistry by Anna and Christopher, International Conference on Computational and Mathematical Methods in Science and Engineering by Christopher
- Journal club: Stiv “ML-based prediction of partial atomic charges“
- Secret scientist: Abdel – F. Duncan M. Haldane
- Research reports: Florian, Owen
- Conference reports: 10th Pacific Symposium on Radical Chemistry by Anya; SFB1249 “Materials for Organic Electronics” and CECAM / Psi-k Research Conference “Bridging length scales with machine learning: from wavefunctions to thermodynamics” by Stiv; “Learning on Graphs Paris Meetup” by Rostislav
- Journal club: Alessandro “The Na•••B bond conundrum“
- Research report: Anna
- Journal club: Christopher
- Secret scientist: Alessandro – Sofia Calero
- Research update: Christopher
- Journal club: Abdel “New types of chemical bonds“
- Conference report: “SIMPLAIX Workshop on Machine Learning for Multiscale Molecular Modeling” by Rostislav, Nastya, and Stiv
- Secret scientist: Dominique – Johannes Kästner
- Research update: Stiv
- Secret scientist: Anna – Francois-Xavier Coudert
- Research update: everyone
- Journal club: Rostislav “Intramolecular Dispersion“
- Secret scientist: Nastya – Reinhart Ahlrichs
- Research introduction: Alessandro
- Internship introduction: Florian
- Journal club: Nastya “Many Faces of Aromaticity“
- Secret scientist: Rostislav – Todd Martinez
- Research introduction: Dominique
- Journal club: Michelle “Intermolecular Covalent Interactions“
- Secret Scientist: Abdel – Silke Biermann
- Research update: Abdel
- Paper report: Anya – “Why Is Quantum Chemistry So Complicated?“
- Secret Scientist: Stiv – Chris Cramer
- Research update: Rostislav
- Paper report: Anna – “Boosting Oxygen Electrocatalytic Activity of Fe–N–C Catalysts by Phosphorus Incorporation“
- Secret Scientist: Anya – Sarah (Sally) Price
- Group chat
- Paper report: Stiv – “Machine Learning Meets Chemical Physics“
- Secret Scientist: Anna – Miguel Alexandre Lopes Marques
- Research plan: everyone
- Short tutorial: Rostislav on ChatGPT
- Paper report: Abdel – “In Silico Discovery of Covalent Organic Frameworks for Carbon Capture“
- Secret scientist: Christopher – John Perdew
15.12.2022
- Talk: Anya “Group’s progress and future”
- Paper report: Christopher – “Electrocatalysis Goes Nuts“
- Secret Scientist: Michelle – Heather Kulik
- CCC + AG Dreuw joint seminar, talk by Dr. Luke Wylie (Uni Bonn) “A Theoretical Study of the Thermodynamic Absorption of CO2 by Epoxidized Ionic Liquids”.
- Research update: Owen
- Secret Scientist: Rostislav – Gregory Landrum
- Research update: Anna
- Paper report: Nastya – “Best-Practice DFT Protocols for Basic Molecular Computational Chemistry“
- Secret Scientist: Abdel – Stefan Grimme
- Introductory talk: Abdel
- Research update: Christopher
- Paper report: Michelle – “Prebiotic Soup Components Trapped in Montmorillonite Nanoclay Form New Molecules: Car-Parrinello Ab Initio Simulations“
- Conference report: Michelle – Leverhulme
- Secret Scientist: Stiv – Benedetta Mennucci
- Research update: Nastya, Owen, Stiv
- Paper report: Rostislav – “Rational Density Functional Selection Using Game Theory“
- Conference report: Michelle – Leverhulme
- Secret Scientist: Anya – Sharon Hammes-Schiffer
- Michelle: Introduction to Covalent Organic Frameworks
- Stiv & Rostislav: Automatic Structure Preparation – COFs
- Paper report: Anya – “The Importance of Stupidity in Scientific Research“
- Conference report: Stiv – “Young Researcher’s Workshop on Machine Learning for Materials 2022” and SFB1249 Symposium “Materials for Organic Electronics: Synthesis, Spectroscopy and Theory”; Anna – ESPA2022; Michelle and Christopher – WATOC2020.
- Secret scientist: Anna – Ismaila Dabo
- Sophia: final project report
- Stiv: research update
- Rostislav: introduction (postponed till next week)
- Sophia: project report
- Paper report: Anna – “Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods“
- Secret scientist: Michelle – Elfi Kraka
- Anya: various topics
- Felix: final project report
- Anya: various topics
- Paper report: Stiv – “An Additivity Scheme for Aromaticity: The Heteroatom Case“
- Conference report: Michelle – “European Young Chemists’ Meeting 2022”
- Secret scientist: Christopher – Lu Jeu Sham
18.11.2021
- Stiv: research update
- Anna: research update
- Felix: short update
- Paper report: Christopher – “Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces“
- Secret Scientist: Stiv – Hendrik Zipse
- Juliette: Metallophilicity in Gold Catalysis
- Christopher: Inversion of Tetrahedral p-Block Element Compounds
- Paper report: Michelle – “How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?“
- Secret Scientist: Anna – Nora de Leeuw
- Short research updates without visual aides by all group members
- Conference updates: Anna, Michelle, Christopher
- Secret Scientist: Anya – Jens Nørskov
- Presenter: Anna “How Can We Predict the Performance of Graphene-Based Sensors?”
- Short update: Sebastian
- Secret Scientist: Michelle – Matthias Bickelhaupt
- Paper report: Anya – “What’s Left for a Computational Chemist To Do in the Age of Machine Learning?“
- Conference update: Anna – “Modelling, Simulation, and Optimization in Molecular Systems Engineering & Life Science“
- Presenter: Michelle “Host-Guest Interactions in MOFs – Follow-Up”
- Short updates: Juliette, Sebastian
- Secret Scientist: Juliette – Franziska Schönebeck
- Paper report: Sebastian – “Structural and Electronic Properties of Perylene from First Principles Calculations“
- Conference update: Christopher – “DPG Spring Meeting of the Surface Science Division“
- Short updates: Michelle, Juliette, Anna, Christopher
- Presenters: Christopher “Multiconfigurational Study of AlCx- + O2 (with Lukas Sigmund from Greb group)
- Secret Scientist: Christopher – Rodney J. Bartlett
- Paper report: Anna – “Challenging the Electrostatic σ‐hole Picture of Halogen Bonding Using Minimal Models and the Interacting Quantum Atoms Approach“
- Conference update: Juliette and Anna – “Virtual Winter School on Computational Chemistry“
- Presenter: Dr Kun-Han Lin from MPI for Polymer Research, Mainz “Rational Design of Hole Transport Materials: Tools and Structure-Packing-Property Relationships”
- Secret Scientist: Anna – Roberto Car
- Paper report: Anya – “Discovering Chemistry with an Ab Initio Nanoreactor“
03.12.2020 (at 15:00-16:30!)
- Presenter: Dr Gabriel dos Passos Gomes from University of Toronto “Machine Learning Dihydrogen Activation in the Chemical Space Surrounding Vaska’s Complex”
- Secret Scientist: Anya – Mark S. Gordon
- Paper report: Michelle – “Biocompatible Iron(iii) Carboxylate Metal-Organic Frameworks as Promising RNA Nanocarriers“
- Presenter: Anna “Update on the Adsorption of Nitroaromatic Contaminants on Graphene-Based Sensors, and Future Directions”
- Presenter2: Christopher “Nitrobenzene Reduction Updates”
- Secret Scientist: Michelle – Martin Karplus
- Paper report: Oguzhan – “Organic Neutral Radical Emitters: Impact of Chemical Substitution and Electronic-State Hybridization on the Luminescence Properties“
- Conference report: Oguzhan on CMD2020GEFES, Anna and Christopher on Graphene 2020
- Presenter: Michelle “An Assessment of Quantum Chemical Tools to Study Host-Guest Interactions in MOFs”
- Presenter 2: Juliette “Metal Free Catalysis of The Oxygen Reduction Reaction – A Systematic Theoretical Approach”
- Presenter 3: Oguzhan “The Benchmarking Study of Aufbau and Non-Aufbau Radicals”
- Presenter: short research update from everyone (Anna, Oguzhan, Christopher, Juliette and Michelle)
- Paper report: Anya – “Graph Theory Model of Dry Reforming of Methane Using Rh(111)“
- Presenter: Anya “Look of Science”
- Secret scientist: Juliette – Joachim Sauer
- Paper report: Christopher – “A Genetic Algorithm for First Principles Global Structure Optimization of Supported Nano Structures”
- Presenter: Anya “Word of Science”
- Presenter 2: Juliette “Metal Free Catalysis of the Oxygen Reduction Reaction – A Systematic Theoretical Approach”
- Secret scientist: Christopher – Anna Krylov
- Paper report: Anna – “What is “Many-Body” Dispersion and Should I Worry About It?”
- Presenter: Christopher “Modeling Non-Covalent Interactions of Graphene and Small Gas Molecules: An Assessment of Cluster Models and Methods”
- Secret scientist: Anna – Sigrid Peyerimhoff
- Paper report: Oguzhan – “Design Considerations for Oligo(p-Phenyleneethynylene) Organic Radicals in Molecular Junctions”
- Presenter: Anna “Adsorption of NACs on Graphene and Derivatives: Overview and Preliminary Results”
- Secret scientist: Oguzhan – Emily Carter
- Paper report: Anya – “The Electronic Structure of Benzene from a Tiling of the Correlated 126-Dimensional Wavefunction”
- Presenter: Oguzhan “Wonders of Non-aufbau”
- Secret scientist: Anya – Michelle Coote
- Paper report: Christopher – “What is not required to make a single molecule magnet”
- Conference report: Anna “International Winter School on Electronic Structure Calculations”
- Presenter: Anya “Topological Control of Single-Molecule Conductance”
- Secret scientist: Christopher – Georg Kresse
- Paper report: Anna – “Molecular Dynamics of CH4/N2 Mixtures on a Flexible Graphene Layer: Adsorption and Selectivity Case Study”
21.11.2019
- Presenter: Christopher “Summary and Outlook”
- Secret scientist: Anna – Erin Johnson
- Paper report: Oguzhan – “SOMO–HOMO Level Inversion in Biologically Important Radicals”
- Presenter: Anna “Past Research and Future Projects”
- Secret scientist: Oguzhan – Kendall Houk
- Paper report: Anya – “Do Special Noncovalent π–π Stacking Interactions Really Exist?”
- Presenter: Oguzhan “Master Project and Future Research”
- Secret scientist: Anya – Sason Shaik
- Presenter: Anya “Introduction to CCC”