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

21.05.2025

Lily Barta (Université de Bordeaux)

Local Approximations for Post-Hartree-Fock Treatment of an Aperiodic Embedded Fragment

04.06.2025

Gurjot Singh

11.06.2025

Leon Gerndt

18.06.2025

NEW 14, 0'06

17.15 Institutskolloquium

Prof. Dr. Zsuzsanna Heiner (Antrittsvorlesung)

Untangling the Interface: How Nonlinear Vibrational Spectroscopy Illuminates Biomacromolecular Structures and Interactions

25.06.2025

NEW 14, 0'06

17.15 IfC Science Day

Prof. Dr. Kannan Balasubramanian

Analytics at micro- and nanoscale solid-liquid interfaces

Prof. Dr. Thomas Braun

Unlocking Fluorine Chemistry: Exploring Fluorination and Defluorination Processe

02.07.2025

Dr. Esma Birsen Boydas

tba

09.07.2025

Prof. Dr. Claudia Draxl (HU Berlin Theoretische Festkörperphysik)

Challenges in theoretical spectroscopy

14.05.2025

Lauren Marie Finn (FU Berlin)

Clostridioides difficile Toxins Unhinged: Allosterically Switchable Network Orients β-sheet Lever

07.05.2025

NEW 14, 0'06

17.15 Institutskolloquium HS 0'06

Prof. Sylvestre Bonnet (Leiden University, The Netherlands)

Molecular excited states in biomimetic and biological environments: photocatalytic and photomedicinal applications

12.03.2025

11.00 Niels-Ole Frerick

BA-defense: Theoretical investigation of a bimolecular nucleophilic substitution reaction at silicon under vibrational strong coupling in an optical cavity

05.03.2025

14.00 Dr. Kristoffer Simula (Max-Planck-Institut für Festkörperfoschung Stuttgart)

Pseudopotentials in Transcorrelated Theory

Friday

14.02.2025

10.00 Uhr Raunak Farhaz

The behaviour of LCAO basis sets in extreme magnetic fields

Severin Wittek

IfC Science Day

Dr. Lucas Welington de Lima

Mixed Metal Oxide in Gas Phase: The Study of the AlNi2O4+ Cluster"

11.00 Uhr Zehua An

Application of high-level coupled cluster models for large inter-molecular complexes

13:15 Uhr Dr. Lucas Lang (TU Berlin)

Unified approach to spin-dependent operators for configuration state functions: Application to large active space selected CI

Friday

29.11.2024

CMS 0'101

12.00 Uhr Mihkel Ugandi

PhD Defense: Implementation of multiconfigurational quantum chemistry methods

Thursday

28.11.2024

NEW 14, 0'06

17.15 Uhr Prof. Dr. Frank Neese (Max-Planck-Institut für Kohlenforschung)

Direct observation of the highly reactive spin quintet state in high-valent iron(IV) oxo systems using a combination of spectroscopy and quantum chemistry

17.00 Uhr Fischer-Nernst-Preisverleihung

Joana-Lysiane Schäfer (Freie Universität Berlin)

Implementation of Girsanov Reweighting in OpenMM and Deeptime 

06.11.2024

NEW 14, 1'02

10.00 Uhr Luis Kühne

BA defense: Theoretical Investiatigation of the Reactivity of a Bimetallic Iridium-Palladium Catalyst towards N-Methylation

13.15 Uhr Internal group seminar

23.10.2024

NEW 14, 0'06

16.00 Uhr Prof. Dr. Dr. h.c. Joachim Sauer

Goldene Promotion

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)