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

Group Seminar

Summer semester 2021

 

Date Topic Speaker
15.12.2021   Mihkel Ugandi
08.12.2021   Gurjot Singh
01.12.2021   Thomas Mullan
24.11.2021 X-ray spectroscopy of inorganic complexes Esma Birsen Boydas
17.11.2021   Marco Infantino
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 Molecular properties with Multiresolution Analysis Dr. Florian Bischoff
20.10.2021 Local correlation models for extended systems Dr. Denis Usvyat

 

Previous seminars

 

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