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

Dr. Eric Fischer 

Molecular Quantum Dynamics: Basics, Harmonic Oscillators and Tree Tensor Network States  

Severin Wittek

IfC Science Day

Thursday

29.11.2024

Mihkel Ugandi

PhD Defense:

Prof. Dr. Vera Krewald (Technische Universität Darmstadt)

tba 

Joana-Lysiane Schäfer (Freie Universität Berlin)

Implementation of Girsanov Reweighting in OpenMM and Deeptime 

Internal group seminar

Prof. Dr. Stella Stopkowicz (Universität Saarland)

tba

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

10.07.2024

NEW14, 0'06

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

Dr. Eric Fischer

An Introduction to ab initio Polaritonic Chemistry with Infrared Optical Cavities

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

Dr. Nicolas Hörmann (FHI Berlin)

Interfacial Electrochemistry from First Principles 

Prof. Dr. Beate Paulus (Freie Universität Berlin)

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

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

Prof. Dr. Franziska Hess (Technische Universität Berlin)

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

Esma Birsen Boydas

The trials and triumphs of modelling magnetic exchange interactions

Marco Infantino

Carbon dioxide chemisorption on pentlandite surface: a reaction step and electronic perspective

Prof. Dr. Franziska Heß (Technische Universität Berlin)

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

Philipp Woite

tba

Dr. Denis Usvyat

The pair approximation as a hidden danger in standard local coupled cluster schemes

Dr. Lucas Foppa (Nomad Laboratory, Fritz-Haber-Institut Berlin)

Identifying Rules and Materials Genes of Properties and Functions via Tailored Artificial Intelligence

Dr. Dimitrios A. Pantazis (Max-Planck-Institut für Kohlenforschung)

Molecular mechanisms of phtosynthesis: insights from computational chemistry

Prof. Dr. Peter Saalfrank (Universität Potsdam)

Light-driven processes in molecules and at surfaces

Dr. Evelin Christlmaier (Max-Planck-Institut für Festkörperforschung Stuttgart)

xTC: An efficient treatment of three-body interactions in transcorrelated methods

Raunak Farhaz

This is how I understood Multi-Resolution Analysis and all about Tromsø

Prof. Dr. Martin Kaupp (Technische Universität Berlin)

Beyond the zero-sum game: can we deal with strong correlations in Kohn-Sham DFT?

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"

tba

Leon Gerndt

Mechanistic insights into a molecular four-state switch and an Ir-catalyzed dehydrogenation reaction from theoretical calculations

Dr. Annika Bande (Helmholtz Zentrum Berlin)

Artificial Spectroscopy and more Theoretical Chemistry at HZB

Dr. Eric Fischer (Universität Potsdam)

How Chemistry and Physics Meet in Optical Infrared Cavities: Quantum Dynamical Model Studies in the Vibrational Strong Coupling Regime

Dr. Jan Götze (Freie Universität Berlin)

QM/MM and TD-DFT for large biological complexes: Mimicking and surpassing experiment

Antonia Sergel

 Approaching the Basis Set Limit for the Interaction Energies in Large Inter-Molecular Complexes: Benzene and Coronene Dimers as Test Case

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"

dies academicus

Leon Wehrhan (Freie Universität Berlin)

Classical Molecular Dynamics for the Investigation of Fluorinated Protein Complexes

Lucas Welington de Lima

Synergism in catalysis: Computational study of the CO2 and cyclohexene oxide polymerization reaction mechanism

Dr. Johannes Margraf (FHI Berlin)

Integrating Machine Learning and Electronic Structure Theory

Dr. Tobias Gensch (TU Berlin)

Data-driven workflows to guide experiments and understand ligand effects in catalysis

Prof. Dr. Christoph Bannwarth (RWTH Aachen)

From Low-Cost Electronic Structure Theory to Photochemistry and Data-Driven Chemistry

Severin Wittek (Universität Regensburg)

Various possibilities to determine molecular properties

Philipp Woite

Modern implicit solvation schemes in computational chemistry

Dr. Denis Usvyat

Complex binding patterns from theoretical perspective

Dr. Michael F. Herbst (RWTH Aachen)

Black-box algorithms and robust error control for density-funtional theory

Xi Qin

Theoretical Investigation of the Regioselective Oxidation of a substituted Naphthalene by Hypervalent Bromine(III) Compounds

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

Ernst-Christian Flach

Vertical excitation energies in periodic systems: embedded-fragment DF-LADC(2)

no seminar

Gurjot Singh

Computational investigation of an ambiguous-natured Cobalt-oxo intermediate

Mihkel Ugandi

Configuration based selective-CI implementation

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

Prof. Hans-Joachim Werner (University of Stuttgart)

CASSCF and CASPT2 methods for large molecules

Dr. Evelin Christlmaier

Mean-field ansatz for three-body contribution in transcorrelated methods

Prof. Dr. Christoph Bannwarth (RWTH Aachen)

Simulation of Photochemical Processes with Low-Cost Electronic Structure Theory Methods

at 14:15

Prof. Dr. Ralf Tonner-Zech (Universität Leipzig)

Theoretical chemistry for complex materials

Dr. Sebastian Höfener (Karlsruher Institut für Technologie)

Wavefunction frozen-density embedding for 1D periodic systems

Daniel Kats (Max-Planck-Institut für Festkörperforschung Stuttgart)

Electron correlation: How far do we have to go?

Thomas Mullan

Quantum Chemical Investigation of the Interaction of Hydrogen with Solid Surfaces (PhD Defense)

Dr. Denis Usvyat

Local correlation models for extended systems: II. Weak correlation

Dr. Florian Bischoff

Local exact exchange potentials

Thomas Mullan

Quantum Chemical Investigation of the Interaction of Hydrogen with Solid Surfaces (Test PhD Defense)