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

Prof. Dr. Dietrich Volmer

tba

PD Dr. Denis Usvyat

tba

 

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

 

 

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

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

 

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

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

 

 

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