Group Seminar
All seminars take place at 13.15 in Brook-Taylor-Straße 2, seminar room (3'319).
Exceptions are explicitly marked.
Summer semester 2023
| 19.07.2023 |
tba |
| 12.07.2023 |
tba |
| 21.06.2023 |
Dr. Annika Bande (Helmholtz Zentrum Berlin) Artificial Spectroscopy and more Theoretical Chemistry at HZB |
| 14.06.2023 |
tba |
| 07.06.2023 |
Dr. Jan Götze (Freie Universität Berlin) QM/MM and TD-DFT for large biological complexes: Mimicking and surpassing experiment |
| 31.05.2023 |
tba |
| 24.05.2023 |
tba |
| 10.05.2023 |
tba |
| 03.05.2023 |
Dr. Eric Fischer (Universität Potsdam) How Chemistry and Physics Meet in Optical Infrared Cavities: Quantum Dynamical Model Studies in the Vibrational Strong Coupling Regime |
| 26.04.2023 |
dies academicus
|
| 19.04.2023 |
|
Winter semester 2022/2023
| 01.03.2023 |
Lucas Welington de Lima Synergism in catalysis: Computational study of the CO2 and cyclohexene oxide polymerization reaction mechanism |
| 22.02.2023 |
Dr. Johannes Margraf (FHI Berlin) Integrating Machine Learning and Electronic Structure Theory |
| 15.02.2023 |
Dr. Tobias Gensch (TU Berlin) Data-driven workflows to guide experiments and understand ligand effects in catalysis |
| 08.02.2023 |
Prof. Dr. Christoph Bannwarth (RWTH Aachen) From Low-Cost Electronic Structure Theory to Photochemistry and Data-Driven Chemistry |
| 03.02.2023 |
Severin Wittek (Universität Regensburg) Various possibilities to determine molecular properties |
| 01.02.2023 |
Philipp Woite Modern implicit solvation schemes in computational chemistry |
| 25.01.2023 |
Dr. Denis Usvyat Complex binding patterns from theoretical perspective |
| 18.01.2023 |
Dr. Michael F. Herbst (RWTH Aachen) Black-box algorithms and robust error control for density-funtional theory |
| 11.01.2023 |
Xi Qin Theoretical Investigation of the Regioselective Oxidation of a substituted Naphthalene by Hypervalent Bromine(III) Compounds |
| 21.12.2022 | - no seminar - |
| 14.12.2022 |
Esma Birsen Boydas The Good, the Bad, and the Ugly of Modelling L-shell X-ray Processes: Hand-picking configurations, transition metal dimers and huge active spaces |
| 07.12.2022 |
Ernst-Christian Flach Vertical excitation energies in periodic systems: embedded-fragment DF-LADC(2) |
| 30.11.2022 |
no seminar |
| 23.11.2022 |
Gurjot Singh Computational investigation of an ambiguous-natured Cobalt-oxo intermediate |
| 16.11.2022 |
Mihkel Ugandi Configuration based selective-CI implementation |
| 09.11.2022 | no seminar |
| 02.11.2022 |
Dr. Evelin Christlmaier (Max-Planck-Institut für Festkörperforschung Stuttgart) CC2 response method using local correlation and density fitting approximations for the calculation of the electronic g-tensor of extended open-shell molecules |
Summer semester 2022
| 07.09.2022 |
Prof. Hans-Joachim Werner (University of Stuttgart) CASSCF and CASPT2 methods for large molecules |
| 20.07.2022 |
Dr. Evelin Christlmaier Mean-field ansatz for three-body contribution in transcorrelated methods |
| 13.07.2022 |
Prof. Dr. Christoph Bannwarth (RWTH Aachen) Simulation of Photochemical Processes with Low-Cost Electronic Structure Theory Methods |
| 06.07.2022 |
at 14:15 Prof. Dr. Ralf Tonner-Zech (Universität Leipzig) Theoretical chemistry for complex materials |
| 29.06.2022 | - no seminar - |
| 22.06.2022 |
Dr. Sebastian Höfener (Karlsruher Institut für Technologie) Wavefunction frozen-density embedding for 1D periodic systems |
| 15.06.2022 |
Daniel Kats (Max-Planck-Institut für Festkörperforschung Stuttgart) Electron correlation: How far do we have to go? |
| 08.06.2022 |
Thomas Mullan Quantum Chemical Investigation of the Interaction of Hydrogen with Solid Surfaces (PhD Defense) |
| 01.06.2022 |
Dr. Denis Usvyat Local correlation models for extended systems: II. Weak correlation |
| 25.05.2022 | - no seminar - |
| 18.05.2022 | - no seminar - |
| 11.05.2022 |
Dr. Florian Bischoff Local exact exchange potentials |
| 04.05.2022 |
Thomas Mullan Quantum Chemical Investigation of the Interaction of Hydrogen with Solid Surfaces (Test PhD Defense) |
| 27.04.2022 | dies academicus |
| 20.04.2022 | - no seminar - |
Previous seminars
Winter semester 2021/22
| Date | Topic | Speaker |
|---|---|---|
02.02.2022 |
Multiresolution analysis for post-HF methods in strong magnetic fields |
Raunak Farhaz |
26.01.2022 |
CO2 adsorption on pentlandite, implementation of Møller-Plesset 2nd order in MOLBLOCK, solvation model for redox series |
Marco Infantino |
19.01.2022 |
Linear response theory for ionized molecules and radicals in excited states |
Alexander Krach |
12.01.2022 |
Vertical excitation energies in periodic systems: embedded-fragment CIS |
Ernst-Christian Flach |
15.12.2021 |
- |
Mihkel Ugandi |
08.12.2021 |
Calculation of Magnetic Properties in Transition Metal Complexes using Multi-reference Methods |
Gurjot Singh |
01.12.2021 |
Reaction barriers on non-conducting surfaces beyond periodic local MP2: diffusion of hydrogen on α-Al2O3(0001) as a test case |
Thomas Mullan |
24.11.2021 |
X-ray spectroscopy of inorganic complexes |
Esma Birsen Boydas |
17.11.2021 |
Molecular properties with Multiresolution Analysis |
Dr. Florian Bischoff |
10.11.2021 |
Theoretical study of the structure and reactivity of hypervalent bromine(III) compounds |
Philipp Woite |
03.11.2021 |
Derivation of second-order Coupled Cluster properties |
Dr. Evelin Christlmaier |
27.10.2021 |
- no seminar - |
|
20.10.2021 |
Local correlation models for extended systems |
Dr. Denis Usvyat |
Summer semester 2021
| Date | Topic | Speaker |
|---|---|---|
|
05/10/2021 |
CC2 response method using local correlation and density fitting approximations for the calculation of the electronic g-tensor of extended open-shell molecules (PhD Defense) | Evelin Christlmaier |
Winter semester 2020/21
| Date | Topic | Speaker |
|---|---|---|
|
02/19/2021 |
Application of deep learning for evaluation of intermediates in the periodic Hartree-Fock and Post-Hartree-Fock Theories (bachelor defense) | Leon Gerndt |
|
02/19/2021 |
DFT calculations of different cathode materials for Lithium-ion batteries (student-seminar) |
Cristina Castañón |
|
02/02/2021 |
Untersuchung der Größenintensivität von Anregungsenergien und Eigenschaften von Anregungen, lokalisiert an Defekten in Oligomeren (bachelor defense) | Claas Wieland |
|
01/29/2021 |
Understanding of water oxidation in photosystem II (student-seminar) |
Hendrik Hanebrink |
|
01/22/2021 |
Neural networks/artificial intelligence in quantum chemistry (student-seminar) |
Johannes Janovsky |
|
01/22/2021 |
DFT & Dispersion (student-seminar) |
Julianne Eckert |
|
01/19/2021 |
CC2 response method using local correlation and density fitting approximations for the calculation of the electronic g-tensor of extended open-shell molecules | Evelin Christlmaier |
|
01/15/2021 |
Quantum Chemistry of Frustrated Lewis Pairs (student-seminar) |
Tamino Bosse |
|
12/18/2020 |
Ab initio methods: Coupled cluster (student-seminar) |
Hee-Jin Lee |
|
12/18/2020 |
Force Fields (student-seminar) |
Tim Eppler |
|
12/11/2020 |
Multiresolution Analysis in Quantum Chemistry (student-seminar) |
Hannes Borchert |
|
12/11/2020 |
KLI approximation for the optimised potential method in DFT (student-seminar) |
Martha Wachter-Lehn |
Summer semester 2020
| Date | Topic | Speaker |
|---|---|---|
|
09/21/2020 |
Determination of the structures of small He clusters in a strong magnetic field (bachelor defence) |
Tim Eppler |
|
08/24/2020 |
Development of an approximate system-dependent nuclear correlation factor in MRA in quantum chemistry (bachelor defence) |
Martha Tordis Wachter-Lehn |
|
08/18/2020 |
Optimized reference wave functions for the vibrational density matrix renormalization group (master defence) |
Anna Kelemen |
|
07/30/2020 |
Simulation von Elektronendynamik in gekoppelten Quantenpunkten mithilfe von Quantencomputern (master defence) |
Fabian Langkabel |
|
07/20/2020 |
Electronic g-Tensor calculations for extended systems |
Evelin Christlmaier |
|
07/13/2020 |
Short Introduction in deep learning and Keras for regression analysis |
Leon Gerndt |
|
07/06/2020 |
Theoretical Foundations of Electronic g-Tensor Calculations |
Evelin Christlmaier |
Winter semester 2019/20
| Date | Topic | Speaker |
|---|---|---|
|
02/27/2020 |
Formation of water under silica cover | Thomas Mullan |
|
02/13/2020 |
Derivation of second-order Coupled Cluster properties | Martin Christlmaier |
|
02/06/2020 |
First-order properties of ionized states from local coupled cluster response theory with density fitting II | Alexander Krach |
|
02/05/2020 |
First-order properties of ionized states from local coupled cluster response theory with density fitting I | Alexander Krach |
|
01/30/2020 |
Studies of graphene (student-seminar) |
Ezgi Akovali |
|
01/23/2020 |
Quantum computing (student-seminar) |
Christopher Raab |
|
01/16/2020 |
Force fields (student-seminar) |
Jeremy Maltitz |
|
01/09/2020 |
Methods for calculation of vibrational spectra (student-seminar) |
Timo Keller |
|
12/19/2019 |
Noble-Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom (student-seminar) |
Ouchan He |
|
12/12/2019 |
Modeling Enzymatic Reactions Involving Transition Metals (student-seminar) |
Judith Müchler |
|
12/12/2019 |
A B3LYP and MP2 theoretical investigation into host-guest interaction between calix[4]arene and Li+ or Na+ (student-seminar) |
Mariella Gabler |
|
12/05/2019 |
Mechanism of Alkoxy Groups Substitution by Grignard Reagents on Aromatic Rings (student-seminar) |
Lukas Husarich |
|
12/05/2019 |
Application on Physisorption and Chemisorption of Linear Alkenes in Zeolites (student-seminar) |
Mete-Sungur Dalgic |
|
11/28/2019 |
Cu–Fe core–shell nanoparticles: structure, stability, electronic, and magnetic properties (student-seminar) |
Zehua An |
|
11/27/2019 |
Progress Report | Fabian Müller |
|
11/21/2019 |
H2 adsorption in metal-organic frameworks (student-seminar) |
Duc Minh Bui |
| 11/20/2019 | How to use the Integrated Tensor Framework (ITF) of MOLPRO | Ernst-Christian Flach |
|
11/14/2019 |
Calculations on metal oxide clusters (student-seminar) |
Henning Windeck |
|
11/14/2019 |
Tamm-Dancoff approximation (student-seminar) |
Vincent Ruß |
| 10/22/2019 | Master defense: Development of Optimized Kohn-Sham Exchange Potentials and Their Application in Linear Response Methods Using Multiresolution Analysis | Julius Stückrath |
| 10/16/2019 | Massively parallelizable vibrational DMRG | Anna Kelemen |
Summer semester 2019
| Date | Topic | Speaker |
|---|---|---|
| 08/20/2019 | Master defense: Automatized hierarchical scheme to calculate interaction in crystals | Shaofei Chen |
| 07/09/2019 | Bachelor defense: Development of an approximate nuclear correlation factor in MRA in quantum chemistry | Hannes Borchert |
| 06/19/2019 | Master thesis progress report: Model Kohn-Sham potentials as approximation for the Optimized Effective Potential method using Multiresolution Analysis | Julius Stückrath |
| 06/05/2019 | Fragment based Full CI Quantum Monte Carlo calculations using local orbitals | Martin Christlmaier |
| 05/08/2019 | Investigating surface reactions and kinetics: A DFT study of water formation on ruthenium | Thomas Mullan |
Winter semester 2018/19
| Date | Topic | Speaker |
|---|---|---|
| 03/15/2019 | Test-driven development | Daniel Manz |
| 03/14/2019 | Bachelor defense: Extrapolation of the LMP2 energy to the infinite crystal on the basis of the atom pairs | Malte Schwitzkowski |