Institut für Physikalische und Theoretische Chemie

Seminar of the Theoretical Chemistry Groups

The seminar is held every tuesday at 15.00h

During the summer semester in VB N3 in the basement of the main lecture hall building.

During the winter semester in the Physical Chemistry library (A building 3O15).

Future Seminars

SS 2024

16.04.2024 Alexander Riegel Moving with the times: A time-resolved pursuit of nuclear dynamics during Resonant Interparticle Coulombic Decay processes
23.04.2024 Manuel Eder

Analysis of excited many-body states by the Fourier transform of their autocorrelation function

30.04.2024 Lydia Fichte Towards Many-Body Dynamics of Spinful Fermions
07.05.2024 Florian Schweizer Repulsive interactions of stacked nucleic bases
14.05.2024 Max Humm On the Influence of Decay Widths as a Function of Internuclear Distance on Time-Resolved Resonant Interparticle Coulombic Decay Spectra


28.05.2024 Benedikt Leyrer Ein gutes Maß für die Austauschrepulsionsenergie anhand des Teilchens im Kasten: Dichte- oder Wellen- funktionsüberlappung
18.06.2024 Nicolas Sisourat  
25.06.2024 Samuel Wagner Development of a small molecule inhibitor targeting the invasion-mediating pathogenicity factors of Salmonella
26.06.2024 Giovanni LiManni as part of the PC seminar
02.07.2024 Anne Harth

3-Sideband Rabbitt and Continuum-continuum transitions

16.07.2024 Fabian Hofmann  

Former seminars

17.10.2023 Elke Fasshauer How nuclear degrees of freedom influence time-resolved spectroscopy of electronic decay processes
24.10.2023 Paul Idzko

Work and Free Energy Profiles of Dihedral Rotation Simulations of Small Molecules -
Applying Steered Molecular Dynamics and Machine Learning Approaches

31.10.2023 Steven Wodrich On the directionality of intermolecular weak halogen bonds
07.11.2023 Daniel Kats Coupled cluster methods for strongly correlated systems
12.12.2023 Elena Jahr  
16.01.2024 Marco Ruberti  
30.01.2024 Marcel Mudrich  
06.02.2024 Max Nusshör Investigation of several halogen bonds and the role of the different contributions to the interaction

SS 2023

18.04.2023 Johannes Henrichsmeyer Analytical considerations on the Pauli exchange repulsion
25.04.2023 Stefanie Gräfe Plasmonic hybrid systems in external light fields: from high-resolution sensing to plasmonic catalysis
09.05.2023 Reinhold Fink Point Group Symmetry in a nutshell
A group theory crash course for chemists
13.06.2023 Manuel Eder Electron Transfer between Crystallized Clusters - A Model Approach
27.06.2023 Sung Sakong

Atomistic Electric Double Layer Modeling of Water/Metal Interfaces from AIMD simulations

11.07.2023 Ali Rahmouni

QSAR/QSPR modelling using quantum molecular descriptors

25.07.2023 bachelor student  

WS 2022/23

18.10.2022 Michael Thelen Rethinking Repulsive Forces in Terms of Orbital-Orbital Contributions
25.10.2022 Catia Harnack  
08.11.2022 Chris Steve Conrad Energy transport calculations for lanthanide-doped upconverting nanoparticles


Mariam Fadel Understanding parallel-displaced minimum structures of partially fluorinated benzene dimers
06.12.2022 Stefan Teufel The Born-Oppenheimer approximation from a mathematician's point of view
13.12.2022 Lars Bojer Madsen Atoms, molecules, and solids in intense laser pulses of short duration: Towards time-resolved electron dynamics
10.01.2023 Thomas Jagau Describing unbound electrons by complex-valued energies
17.01.2023 Peter Schwerdtfeger

From Lennard-Jones to Max Born, Erwin Madelung, Adolf
Hurwitz, and Paul Epstein: A Mathematical Journey through
Lattices, Lattice Sums and Phase Transitions

17.01.2023 Peter Schwerdtfeger When Gold Meets Relativity
24.01.2023 Volker Staemmler

The origin of the rotational barrier of ethane

31.01.2023 Alexander Riegel Excess Spin Distribution and the Thermodynamics of Defect Formation in Transition Metal Oxides
07.02.2023 Chris Steve Conrad Energy Transport in Upconversion Nanoparticles

SS 2022

26.04.2022 Stefan Behnle The Orbital Optimized REMP Hybrid Perturbation Theory -
Accurate Thermochemistry and Structures from 2nd Order PT
03.05.2022 Reinhold Fink How do molecules cuddle? - Skipped
10.05.2022 Alicia Palacios Controlling attosecond electron dynamics in atoms and small molecules with XUV-XUV pump-probe spectroscopy
17.05.2022 Mats Simmermacher An Introduction to the Theory of Ultrafast X-Ray Scattering
24.05.2022 Holger Euchner Modeling electrochemical systems by density functional theory: Batteries and beyond



Henrik R. Larsson (online) Molecules in quantum motion -- Tensor network states for vibrational and electronic wavefunctions
14.06.2022 -  
21.06.2022 Benjamin Pölloth Computational Chemistry in High School - A Chance to Foster Knowledge on Energy?
28.06.2022 Marc Edelmann Validation of the S2REMP-Method
05.07.2022 Gurli Schuster

Investigation of Electronic Decay Processes with Streaking

12.07.2022 Amel Bendimred and Djamil Maouene Explaining the Exchange Repulsion in Charge Tranfer Salts with Molecular Orbitals
19.07.2022 Cheyenne Dell'Ermo Additivity of Repulsive Forces in Diels-Alder reactions
26.07.2022 Majda Sekkal Rahal DFT calculations of nonlinear optical response of polymer materials