Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Theoretical Chemistry

Group Seminar

All seminars take place at 13.15 in Brook-Taylor-Straße 2, seminar room (3'319).
Exceptions are explicitly marked.

Summer semester 2024

   
17.07.2024

 

 

10.07.2024

16:00, NEW14

IfC Science Day

 

03.07.2024

Dr. Eric Fischer

 

19.06.2024



12.06.2024

Dr. Nicolas Hörmann (FHI Berlin)

Interfacial Electrochemistry from First Principles 

05.06.2024

 

 

29.05.2024

Prof. Dr. Beate Paulus (Freie Universität Berlin)

Computational Insight into Electrochemical Fluorination on a Nickel Anode

 

22.05.2024

16:00, NEW14

IfC Science Day

 

15.05.2024

Prof. Dr. Christopher J. Stein (Technische Universität München)

 

08.05.2024

Hana Zupan (Freie Universität Berlin)

Grid-based models for molecular association 

24.04.2024

Prof. Dr. Franziska Hess (Technische Universität Berlin)

Prediction and analysis of catalyst degradation: from mechanism to reactor operation

17.04.2024

 

 

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

 

 

26.04.2023

dies academicus

 

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
-
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