Alumni

Veranstaltungen

Please note that the German version of this page is not up-to-date. For the latest events, refer to the English version.

CCC group seminars take place fortnightly on Thursdays at 10am in the HITS meeting room Alan Turing.

01.12.2022

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“.

14:00, SR10 in Mathematikon

16.11.2022 (Wednesday!)

Research update: Owen
Paper report: Christopher
Secret Scientist: Rostislav

••• past •••

03.11.2022

Research update: Anna
Paper report: Nastya – „Best-Practice DFT Protocols for Basic Molecular Computational Chemistry„
Secret Scientist: Abdel – Stefan Grimme

20.10.2022 (at 14:00!)

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

06.10.2022

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

14.07.2022

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

23.06.2022

Sophia: final project report

01.06.2022 (Wednesday!)

Stiv: research update
Rostislav: introduction (postponed till next week)

05.05.2022

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

26.01.2022

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

21.10.2021

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

28.09.2021

Short research updates without visual aides by all group members
Conference updates: Anna, Michelle, Christopher
Secret Scientist: Anya – Jens Nørskov

10.06.2021

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„

22.04.2021

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„

25.02.2021

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„

28.01.2021

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

Change of time: 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„

29.10.2020

Change of time: 13:00-15:00

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

17.09.2020

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“

02.07.2020

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)„

18.06.2020

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“

04.06.2020

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?“

16.04.2020

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“

12.03.2020

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“

27.02.2020

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“

30.01.2020

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“

07.11.2019

Presenter: Anna „Past Research and Future Projects“
Secret scientist: Oguzhan – Kendall Houk
Paper report: Anya – „Do Special Noncovalent π–π Stacking Interactions Really Exist?“

24.10.2019

Presenter: Oguzhan „Master Project and Future Research“
Secret scientist: Anya – Sason Shaik

10.10.2019

Presenter: Anya „Introduction to CCC“

03.03.2023

CCC research reports at HITS Lab Meeting.

11:00 at Villa Bosch / zoom

16.12.2022

CCC XMas.

TBA

21.11.2022

HITS Colloquium by Prof. Michele Ceriotti (EPFL, Laboratory of Computational Science and Modelling COSMO, Lausanne, Switzerland): „TBA“

11:00, Villa Bosch

••• past •••

26.10.2022

„Look of Science“: Anya’s tips for making figures.

14:00, Alan Turing

25.10.2022

CCC+MBM+MCM Joint Poster Session.

10:00, Villa Reiner

19.10.2022

„Word of Science“: Anya’s tips for writing papers.

14:00, Alan Turing

14.10.2022

Group dinner „Neuer Wein“.

17:00, HITS

26.09.2022

HITS/SIMPLAIX Colloquium by Prof. Olexandr Isayev (Carnegie Mellon University, USA): „TBA“

11:00, Villa Bosch

16.09.2022

Group excursion.

Europa Park

07.06.2022

Informal group seminar (Rostislav’s introduction), followed by Laser Tag.

16:00, Mathematikon bldg. 45, HITS meeting room

12.04.2022

SIMPLAIX Inaugural Meeting.

16:00 at Villa Bosch

10.01.2022

CCC scientific reports by Stiv and Anna at the HITS LabMeeting.

11:00

15.12.2022

CCC Christmas Seminar, follower by the HITSmas.

15:00 via zoom

28.06.2021

HITS Colloquium by Prof Alán Aspuru-Guzik (Department of Chemistry and Department of Computer Science, University of Toronto, Canada): „There is no time for science as usual: Materials Acceleration Platforms“

16:00 via zoom

26.04.2021

HITS Colloquium by Prof Lilian Chong (University of Pittsburgh, USA): “Weighted ensemble simulations of long-timescale dynamics: From chemical reactions to SARS-CoV-2”

15:00 via zoom

19.04.2021

HITS Scientific Seminar by Johannes Greiner (IBM Deutschland R&D, Quantum and Cognitive Systems Development): „IBM Quantum – an introduction to Quantum Computing and Europe’s first commercial Quantum Computer“

16:00 via zoom

08.03.2021

HITS Scientific Seminar by Michelle Ernst: „Intermolecular Interactions in Metal-Organic Frameworks“

16:00 via zoom

25.01.2021

HITS Colloquium by Prof Erin Johnson (Dalhousie University, Canada): „Dispersion Interactions in Density-Functional Theory and Application to Molecular Crystal-Structure Prediction“

15:00 via zoom

07.12.2020

CCC scientific reports by Michelle and Christopher at the HITS LabMeeting.

11:00 via zoom

12.10.2020

HITS Colloquium by Prof Claudia Draxl (Humboldt-Universität zu Berlin): „Predicting Properties of Complex Materials: Challenges for Modern ab initio Theory“.

11:00 via zoom

07.09.2020

HITS scientific seminar by Dr Giulia Mangione (FCA Italy) on „Pursuing a career in industry: challenges and opportunities after the PhD“.

16:00 digital via zoom

[15:00 pre-seminar CCC presentations, digital]

25.05.2020

HITS scientific seminar by Alberto Fabrizio (EPF Lausanne) on „Quantum Chemistry Meets Machine Learning“.

16:00 digital via zoom

04.03.2020

Joint poster session with MCM and MBM.

10:30-13:00 in HITS meeting room Alan Turing

17.12.2019

CCC Christmas Dinner.

19:30 in the „zum Seppl“ restaurant

02.12.2019

CCC scientific reports by Anna and Oguzhan at the HITS LabMeeting.

11:00 in the Villa Bosch

26.11.2019

Science Speed Dating with MCM and MBM.

11:00-12:30 in the foyer of Studio Villa Bosch

CCC Movie Night: Do You Trust This Computer?

19:30 at Karlstor Kino (18:00 dinner at Palmbräu Gasse)

25.11.2019

HITS Scientific Seminar Series: Anya „The Rules of Attraction: Interaction Forces between Molecules, and Beyond“.

16:00 in HITS meeting room Alan Turing

Regular lectures and seminars on campus and online

08.12.2022

Stiv’s talk „TBA“ at the Theoretical Physical Organic Chemistry seminar.

18:00 via zoom

14.11.2022

Lieseberg Colloquium lecture „Machine Learning for Nanoporous Materials Design“ by Dr. Seyed Mohamad Moosavi, FU Berlin.

14:00, INF 252, Kleiner Hörsaal

07.11.2022

WCPM/HetSys Seminar „Computational Chemistry and Machine Learning of Functional Organic Materials“ by Anya.

14:00, via Zoom

••• past •••

29.06.2022

HGS MathComp von Neumann lecture „Machine Learning and Inverse Design of Soft Materials“ by Prof. Marjolein Dijkstra, Leonard S. Ornstein Laboratory, Utrecht University.

16:15, Mathematikon conference room (INF 205, 5th floor, Room 5/104)

24.06.2022 (cancelled!)

SFB1249 Lecture „Heteroatom-Doped Molecular Graphenoids: from Synthesis to Properties“ by Prof. Davida Bonifazi, Universität Wien.

13:30, INF 252, Großer Hörsaal

10-11.06.2022

Symposium “Materials for Organic Electronics: Synthesis, Spectroscopy and Theory” at Heidelberg University. Lecture by Anya, poster by Steve.

Chemistry Lecture Hall Building, INF 252

04.02.2022

Stiv’s research update at the SFB1249 Werkstattgespräch.

13:00, Chemistry Lecture Hall at INF.

06.12.2021

Lieseberg-Kolloquium by Prof Agnieszka Nowak-Król (Universität Würzburg) on „Merging chirality with boron. Opportunities and challenges in the synthesis of novel π-conjugated materials“

17:00 via zoom

23.11.2021

Anya’s talk at the Joint Theoretical Chemistry Seminar (IWR, Heidelberg University) on „Computational Graphene Chemistry“

16:00, Conference hall at Mathematikon

05.07.2021

Anya’s talk at Lieseberg Colloquium (Heidelberg University) on „Research in the Computational Carbon Chemistry Group“

17:00 via zoom

03.06.2021

International Workshop on Computer-Aided Materials Discovery: Data-Driven Research.

18:00 via zoom.

28.05.2021

SFB1249 Colloquium by Prof. Toshihiro Okamoto (University of Tokyo): „Robust and high-performance organic semiconductors towards high-end devices“

13:15 via zoom.

27.05.2021

International Workshop on Computer-Aided Materials Discovery: Automation.

18:00 via zoom.

21.04.2021

IWR Colloquium: Prof. Reinhard J. Maurer (University of Warwick) „Machine Learning Representations of Molecular Electronic Structure: From Deep Learning of Wave Functions to Big-Data-driven Quantum Chemistry“

16:15 via zoom

29.03.2021

Anna’s talk „How Can We Predict the Performance of Graphene-Based Sensors?“ at the Hütter group seminar (UZurich).

10:00 via zoom

12.03.2021

Christopher’s talk „“ PSIXAS: Psi4 Plugin for Efficient Simulations of X-Ray Adsorption Spectra“ at the Guehr group seminar (UPotsdam).

14:00 via zoom

01.10.2020

Anya’s colloquium „Crossing Electronic Bridges: Computational Chemistry of Molecular Junctions“ at the virtual (Bio)Molecular Electronics Colloquia.

15:00 via zoom, https://sites.google.com/view/bmec2020/home

21-25.09.2020

4EU+ School @ IWR „Mathematical and Computational Methods for Challenging Applications“.

Heidelberg

31.08-04.09.2020

CMD2020GEFES, a large international conference covering all aspects of condensed matter physics.

Online

16.07.2020

Dr. Andrea Droghetti (Trinity College Dublin, Ireland) colloquium „Electronic Structure and Transport Properties of Hybrid Molecular Junctions“ at the virtual (Bio)Molecular Electronics Colloquia.

15:00 via zoom, https://sites.google.com/view/bmec2020/home

!cancelled! 13.03.2020

Prof. Michelle Coote (Australian National University) colloquium „Electrochemical and Electrostatic Catalysis of Chemical Reactions“ at the Centre for Advanced Materials, Heidelberg University.

14:00 in CAM seminar room 01.413 (1st floor)

12.02.2020

Anya’s tutorial seminar „Happy together: how computational chemistry can advance functional materials“ at the Centre for Advanced Materials, Heidelberg University.

14:00 in CAM seminar room 01.413 (1st floor)

03.02.2020

Wolfgang Eisfeld „Development of diabatic potential energy surfaces (PESs)
for molecular quantum dynamics simulations“ at the Joint Theoretical Chemistry Seminar.

16:15 in „Kleiner Hörsaal“, INF 252

22.01.2020

Anatole von Lilienfeld’s colloquium „Quantum Machine Learning“ at the IWR.

16:15 in Mathematikon Conference Room 5/104, INF 205

16.01.2020

Roman Fasel’s colloquium „Nanographenes with intrinsic π-magnetism: From molecules to spin chains“ at the Centre for Advanced Materials, Heidelberg University.

16:00 in CAM Seminar room 01.413 (1st floor)

18 – 20.11.2019

Interdisciplinary Symposium: Chemical Concepts and Quantum Chemistry.

Anya will present a talk on the „Quantification of Fuzzy Chemical Concepts“ on Wednesday 20.11 at 9:50.

Mathematikon

17.10.2019

Gemma Solomon (University of Copenhagen, Denmark) colloquium „How Low Can We Go? The Search For Quantum Interference Based Single-Molecule Insulators“ at the Centre for Advanced Materials, Heidelberg University.

16:00 in CAM seminar room 01.413 (1st floor)