Group seminar
General Information
Semester: summer and winter term
In this seminar each of our PhD students will give a presentation of his/her current research and hold a theory talk. Additionally, Bachelor and Master students will present their projects. All talks will be in English.
The seminar is public and will take place on Wednesday at 10:15 am. External visitors are very welcome!
Dates
| Date | Who? | Title | Place |
October 23, 2024 | Maxi | Research internship report | UFT/0730 |
| November 13, 2024 | Nico | Master thesis report | UFT/0730 |
| November 20, 2024 | Jonas | Reactivity in molecular dynamics | UFT/0730 |
| November 27, 2024 | Julius | High-pressure molecular dynamics | UFT/0730 |
| December 11, 2024 | Felix | Transition state search algorithms | UFT/0730 |
| December 18, 2024 | Self consistent field algorithms Calculating dipole moments with high pressure models | UFT/0730 | |
| January 8, 2025 | Chieh-Min | PhD practice talk | UFT/0730 |
| January 15, 2025 | Wilke | Research overview | UFT/0730 |
| January 22, 2025 | Florian | Finite-element methode simulations | UFT/0730 |
| February 5, 2025 | Jonas | An overview over DFT/MRCI | UFT/0730 |
Date | Who? | Titel | Place |
10th, April, 2024 | David | research internship report | UFT/0730 |
| 15th, May, 2024 | Julius | research report | UFT/0730 |
| 22th, May, 2024 | Chieh-Min | research report | UFT/0730 |
| 27th, May, 2024 | Rahel | research report | UFT/0730 |
| 5th, June, 2024 | Jonas | research report | UFT/0730 |
| 12th, June, 2024 | Alexander | research report | UFT/0730 |
| 19th, June, 2024 | Felix | research report | UFT/0730 |
| 26th, June, 2024 | research intern | research report | UFT/0730 |
| 3rd, Juli, 2024 | Ansgar Pausch | Direct GOSTSHYP | UFT/0730 |
Date | Who? | Titel | Place |
7th, November, 2023 | Noah | research internship report | UFT/0730 |
| 14th, November, 2023 | Felix | An introduction to the CREST program package | UFT/0730 |
| 21st, November, 2023 | Julius | On the relation between mechano- and thermochemistry | UFT/0730 |
| 5th, December, 2023 | Chieh-Min | Dispersion interaction vs. pressure in crystals | UFT/0730 |
| 19th, December, 2023 | Tarek | Introduction to version control | UFT/0730 |
| 9th, January, 2024 | Manuel | The VeloxChem Program | UFT/0730 |
| 16th, January, 2024 | Nico | Quantum Computing Research internship report | UFT/0730 |
| 30th, January, 2024 | Artificial neural networks
| UFT/0730 | |
| 6th, February, 2024 | Manuel | The VeloxChem program | UFT/0730 |
| 13th, February, 2024 | Jonas | Flow-induced mechanochemistry | UFT/0730 |
| 5th, March, 2024 | David Henry | Research internship report An Introduction to JEDI | UFT/0730 |
Date | Who? | Titel | Room |
April 19th, 2023 | Jonas | research presentation | NW2/A2060 |
| April 26th, 2023 | Rahel | research presentation | NW2/A2060 |
| May 3rd, 2023 | Florian | research presentation | NW2/A2060 |
May 10th, 2023 | research presentation | NW2/A2060 | |
May 17th, 2023 |
| research presentation | NW2/A2060 |
| Juli 27th, 2023 | Marvin | research presentation | NW2/A2060 |
Date | Who? | Titel | Room |
November 30th, 2022 | Tribofilms | NW2/A2060 | |
| December 14th, 2022 | Mechanochemistry of Gaseous Reactants | NW2/A2060 | |
| December 21st, 2022 | Mechanochemistry at the molecular level | NW2/A2060 | |
January 11th, 2023 | Tribochemistry and tribochemical simulations | NW2/A2060 | |
January 18nd, 2023 | Tarek | Piezophilic Organisms – High Pressure Bioscience | NW2/A2060 |
January 25th, 2023 |
| Quantenchemische Untersuchung von verdrillten Polyaren-Enantiomeren Reducing the dependence on empirical parameters in simulations of molecules under hydrostatic pressure | NW2/A2060 |
February 1st, 2023 | Phillipp
Rahel | Comparing High Pressure Calculations on Periodic and Finite Systems Characterising Geometric Critical Points of the Force-Modified Potential Energy Surface Using the X-HCFF Method | NW2/A2060 |
| February 22nd, 2023 | Henry | Simulating Diels- Alder Reactions under high Pressure using the GOSTSHYP model | NW2/A2060 |
Date | Who? | Titel | Room |
April 27th, 2022 | Multiscale modeling of mechanophores activation in polymers | NW2/B3240 | |
| May 11th, 2022 | Jonas | A computational analysis of the siderophore putrebactin | NW2/B3240 |
| May 18th, 2022 | Rahel | The impact of scaling the VDW-sphere in x-HCFF | NW2/B3240 |
| May 25th, 2022 | Dr. Mausumi Chattopadhyaya | Spincrossover in nanomaterials | NW2/B3240 |
June 15th, 2022 | Determining Absolute Configurations by Calculating CD Spectra | NW2/B3240 | |
June 22nd, 2022 | Hybrid QM/MM Simulations in proteins | NW2/B3240 | |
Juli 6th, 2022 | calculate band gap and energy level alignment of semiconductor heterojunction | NW2/B3240 | |
Juli 20th, 2022 | Future development of the GOSTSHYP model | online |
Date | Presenter | Title | Location |
3rd, November 2021 | Rupture forces of mechanophores in oriented external electric fields | NW2 / B3118 | |
10th, November 2021 | DFT-Simulations of possible hydrogen transfer pathways in a huntingtin-chaperone-complex | NW2 / B3118 | |
17th, November 2021 | In Silico Optimization of the Activation of Mechanophores in Polymers | NW2 / B3118 | |
24th, November 2021 | Using integral screening for an efficient GOSTSHYP implementation | NW2 / B3118 | |
8th, December 2021
| Rational design ideas for solar cells in space: a computational study of HOMO-LUMO gap and band offsets at interfaces | NW2 / B3118
| |
15th, December 2021
| Sanna
| The modified JEDI analysis for geometric deformations of adsorbates on surfaces Influencing the spectral properties of helicene derivates with pressure | online
|
12th, January 2022 | Philipp
| Calculations of pnictogen hydrides under heavy pressure by GHOSTHYP and XHCFF Geometry optimization, frequency analysis and mechanochemical bond scission of single stranded DNA-Sequences | online |
19th, January 2022 | Computational chemistry and drug discovery | online | |
26th, January 2022 | DFT geometry optimization in periodic boundary conditions | Online | |
2nd, February 2022 | An overview over common DFT functionals | online | |
9th, February 2022 | An introduction to excited states methods for large molecules | online | |
16th, February 2022 | Sourabh | Basics of Molecular Dynamics Simulation Technique | online |