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

Group Seminar

Summer semester 2022

 

at 13:15 in seminar room

 

Date Topic Speaker
27.07.2022    
20.07.2022    
13.07.2022 Simulation of Photochemical Processes with Low-Cost Electronic Structure Theory Methods Prof. Dr. Christoph Bannwarth, RWTH Aachen
06.07.2022   Prof. Dr. Ralf Tonner-Zech, Universität Leipzig
29.06.2022    
22.06.2022 Wavefunction frozen-density embedding for 1D periodic systems Dr. Sebastian Höfener, Karlsruher Institut für Technologie
15.06.2022 Electron correlation: How far do we have to go? Daniel Kats, Max-Planck-Institut für Festkörperforschung Stuttgart
08.06.2022 Quantum Chemical Investigation of the Interaction of Hydrogen with Solid Surfaces (PhD Defense) Thomas Mullan
01.06.2022 Local correlation models for extended systems: II. Weak correlation Dr. Denis Usvyat
25.05.2022    
18.05.2022    
11.05.2022 Local exact exchange potentials Dr. Florian Bischoff
04.05.2022 Quantum Chemical Investigation of the Interaction of Hydrogen with Solid Surfaces (Test PhD Defense) Thomas Mullan
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