Previous Group Seminars
Summer semester 2024
11.09.2024 NEW 14, 1'15 |
Aryna Hreben Unraveling the electronic structure of the OEC Model Cluser CAMNO3+: A Computational Study |
Thursday 11.07.2024 CMS, 0'110 |
at 13:00 Esma Birsen Boydas PhD Defense: The Trials and Triumphs of Modelling X-ray Spectroscopy of Strongly Correlated Transition Metal Complexes
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10.07.2024 NEW14, 0'06
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at 16:00 IfC Science Day Prof. Dr. Dietrich Volmer Assessing molecular diversity by mass spectrometry: from gas phase ion/molecule reactions to sustainable chemistry and precision medicine PD Dr. Denis Usvyat Abusing orbitals for efficiency in quantum chemistrys
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03.07.2024 |
Dr. Eric Fischer An Introduction to ab initio Polaritonic Chemistry with Infrared Optical Cavities |
19.06.2024 |
Prof. Srabanti Chaudhury (Indian Institute of Science Education and Research Pune) tba |
Tuesday 18.06.2024 |
at 14:00 Laura Bonometti Unraveling anomalies: insights into transition metal hexafluorides' melting phenomenon |
12.06.2024 |
Dr. Nicolas Hörmann (FHI Berlin) Interfacial Electrochemistry from First Principles |
05.06.2024 |
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29.05.2024 |
Prof. Dr. Beate Paulus (Freie Universität Berlin)
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22.05.2024 16:00, NEW14 |
IfC Science Day Prof. Dr. Nicola Pinna 4343 days at IfC Prof. Dr. Hans Börner Abusing Peptides for Materials Sciences: An entire world in between plastics and proteins
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15.05.2024 13:00 |
Prof. Dr. Christopher J. Stein (Technische Universität München) Embedded cluster models for electrocatalysis |
08.05.2024 |
Hana Zupan (Freie Universität Berlin) Grid-based models for melecular association |
30.04.2024 13:00, NEW 14, 1'15
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Eugenio Fuerte Beyer BA Defense |
24.04.2024 |
Prof. Dr. Franziska Hess (Technische Universität Berlin) Prediction and analysis of catalyst degradation: from mechanism to reactor operation |
17.04.2024 |
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Winter semester 2023/2024
07.02.2024 |
Esma Birsen Boydas The trials and triumphs of modelling magnetic exchange interactions |
31.01.2024 |
Marco Infantino Carbon dioxide chemisorption on pentlandite surface: a reaction step and electronic perspective |
24.01.2024 |
Prof. Dr. Franziska Heß (Technische Universität Berlin) Prediction and analysis of catalyst degradation: from mechanism to reactor operation |
17.01.2024 |
Philipp Woite tba |
10.01.2024 |
Dr. Denis Usvyat The pair approximation as a hidden danger in standard local coupled cluster schemes |
13.12.2023 |
Dr. Lucas Foppa (Nomad Laboratory, Fritz-Haber-Institut Berlin) Identifying Rules and Materials Genes of Properties and Functions via Tailored Artificial Intelligence |
06.12.2023 |
Dr. Dimitrios A. Pantazis (Max-Planck-Institut für Kohlenforschung) Molecular mechanisms of phtosynthesis: insights from computational chemistry |
22.11.2023 |
Prof. Dr. Peter Saalfrank (Universität Potsdam) Light-driven processes in molecules and at surfaces |
15.11.2023 |
Dr. Evelin Christlmaier (Max-Planck-Institut für Festkörperforschung Stuttgart) xTC: An efficient treatment of three-body interactions in transcorrelated methods |
08.11.2023 |
Raunak Farhaz This is how I understood Multi-Resolution Analysis and all about Tromsø |
01.11.2023 |
Prof. Dr. Martin Kaupp (Technische Universität Berlin) Beyond the zero-sum game: can we deal with strong correlations in Kohn-Sham DFT? |
Summer semester 2023
15.09.2023 11:00, 1'15 NEW14 |
Charlotte Rickert BA Defense: "Local approximations for solids: Combining the benefits of embedding, orbital locality and Coupled Cluster methods" |
19.07.2023 |
tba |
12.07.2023 |
Leon Gerndt Mechanistic insights into a molecular four-state switch and an Ir-catalyzed dehydrogenation reaction from theoretical calculations |
21.06.2023 |
Dr. Annika Bande (Helmholtz Zentrum Berlin) Artificial Spectroscopy and more Theoretical Chemistry at HZB |
14.06.2023 |
Dr. Eric Fischer (Universität Potsdam) How Chemistry and Physics Meet in Optical Infrared Cavities: Quantum Dynamical Model Studies in the Vibrational Strong Coupling Regime |
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 |
Antonia Sergel Approaching the Basis Set Limit for the Interaction Energies in Large Inter-Molecular Complexes: Benzene and Coronene Dimers as Test Case |
24.05.2023 |
Dr. Dorothea Golze (Technische Universität Dresden) Towards large-scale core-level spectroscopy with many-body perturbation theory Prof. Lorenzo Maschio (Università di Torino) My ab initio adventure in Li-ion materials |
23.05.2023 15:00, 3'12 LCP |
Ernst-Christian Flach PhD Defense: "Local embedded-fragment methods for excited states in periodic systems" |
03.05.2023 |
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26.04.2023 |
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19.04.2023 |
Leon Wehrhan (Freie Universität Berlin) Classical Molecular Dynamics for the Investigation of Fluorinated Protein Complexes |
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 |
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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 - |
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20.10.2021 |
Local correlation models for extended systems |
Dr. Denis Usvyat |