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 2025

22.04.2025
29.04.2025
06.05.2025
13.05.2025
20.05.2025
27.05.2025
03.06.2025
17.06.2025
24.06.2025
01.07.2025
08.07.2025
15.07.2025
22.07.2025

WS 2024/2025

12.11.2024	Elena Jahr
19.11.2024	Nohad Gresh
26.11.2024	Simon Waidelich
03.12.2024	Jan-Thore Kahle	Time- and Energy Resolved Spectra of Interparticle Coulombic Decay of Electrons
17.12.2024	Bernadette Rinck	Aggregation structure of BN-substituted polycyclic aromatic compounds
07.01.2025	Andrea Buchwald	Intermolecular interactions of propeller-twisted Watson-Crick base pairs
14.01.2025	Paul Idzko
21.01.2025	Christian Pachl	Multicenter Halogen bonding in Inorganic Coordination Cluster
28.01.2025	Vibhav Yadav
04.02.2025	Felix Sättele	Comparison of the polarizable AMOEBA force field to classical force fields and ab initio SAPT methods

Former 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
21.05.2024
28.05.2024	Benedikt Leyrer	Ein gutes Maß für die Austauschrepulsionsenergie anhand des Teilchens im Kasten: Dichte- oder Wellen- funktionsüberlappung
11.06.2024
18.06.2024	Nicolas Sisourat	Interparticle Coulombic Electron Capture
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
09.07.2024
16.07.2024	Fabian Hofmann	Large scale investigation of Interparticle Coulombic Electron Capture in atom-atom and atom-dimer systems including vibrational modes

WS 2023/24

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
29.11.2022	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
31.05.2022 17.15h	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