QC Seminar
Seminar on Quantum Chemistry
(LV-Nr 21391a)
Generally, the group seminar will be given in person at Arnimallee 22, UG, B.-131 during winter term 2024/2025. If one date will be held online via Webex, it says "Webex" next to the date. Links are given below.
The weekly seminar will be held Tuesdays starting at 14:15.
Talks of Winter Term 2024/25
Date |
Speaker |
Title |
01.10. |
Taras Pogorelov (University of Illinois Urbana Champaign) |
Capturing biomolecular dynamics in cell: making a match between modeling and experiments |
22.10. |
Nicola Alnicola |
Software Development to facilitate interfaces between quantum mechanics and forcefield software (Master thesis report) |
29.10. |
Dr. Fabian Weber |
Introducing ArchOnML: An open-source ML-assisted molecular design package |
07.11., 8:30 (B.-132) |
Lina Eitinger |
Investigation of pH-responsive Optical Properties of Multi-Chromophoric Sensor Molecules (Master thesis defense) |
12.11. |
Uriel Maldonado Hernandez, Frederic Schubert |
Quantifying the influence of a static electric field on the optical excitation energies of chromophores (research internship) Calculating the binding affinities of HMPA-like ligands for protons, lithium and samarium diiodide (research internship) |
26.11. |
Jiajun Dai |
Electronic and Optical Properties of MnPX3 (X = S, Se): A GW-BSE Study. |
10.12. |
Hassan Abdelwahab, Lina Eitinger |
Combined Multireference−Multiscale Approach to the Description of Photosynthetic Reaction Centers (literature talk) Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates (literature talk) |
07.01.25 |
Iasemin Topchu |
Analysis of the damping factor in the driven Liouville-von-Neumann equation (internship report) |
15.01., 10:15 |
Jakob Hein-Paar (FU Berlin and BAM) |
Correlation of the ease of vibrational metallisation with reactivity in simple metal azides |
21.01. |
Javier Camargo Diaz |
First principle calculations for PFAS detection by fluorinated 2D materials (Master thesis, mid-term report) |
22.01., 13:00 (HS B) |
Dr. Jan Götze |
Designing proteins in an ever-hotter Earth environment (habilitation talk) |
11.02., 13:00 |
Diana Volkova |
Implementation of a stochastic propagator for exciton dynamics (Master thesis talk) |
19.02., 14:15 (B.-131 ) | PD Dr. Dirk Andrae (FU Berlin) | Accurate Properties for Small Molecules containing Heavy-Element Atoms |
25.02. |
Laura Zeh (research internship together with Prof. Kerstin Schepanski, Meteorology) Nadja Rathjen (research internship) |
Interaction of selected aerosols with dust particles: application of the atmospheric chemistry model CAMS DFT calculations for the dual-catalyzed coupling of aryl fluorides and alkyl silanes |
11.03., 13:30 |
Alina Jansen (research internship) |
Investigation of different tokenizations of SMILES representations of chemical compounds |
18.03. |
Peer Geister (research internship) |
DFT investigations of the energy landscape of borophenes on Ir(111) |
Meeting-Link: https://fu-berlin.webex.com/fu-berlin/j.php?MTID=m33f632c4e3600b427df5ad739cbf45c4 Meeting-Kennnummer: 2730 912 5206 Passwort: jCnrAaE9W58 Gastgeber-Kennnummer: 395723
Previous Talks of Summer Term 2024
Date |
Speaker |
Title |
09.04. |
Trúc Lam Tran |
Entwicklung eines CREST-Protokolls für Cystein-haltige Oligopeptide (Bachelor defense) |
23.04. | Hassan Abdelwahab |
Machine learning-assisted virtual screening of fluorescence emitters (Master thesis, mid-term report) |
30.04. | PD Dr. Dirk Andrae | Obligatory annual safety instruction |
07.05. |
Atthawut Sudsamart |
A Quantum Chemical Study of N-Halosuccinimides |
07.05., 15:15 (online) |
Yi-Ru Liu |
Low-barrier hydrogen bonds in enzyme cooperativity (literature seminar) |
14.05. |
Dr. Denis Artiukhin (FU Berlin) |
Developing Orbital-Dependent Corrections for the Non-Additive Kinetic Energy in Subsystem Density Functional Theory |
04.06. |
Kanthira Kaewsud (Chulalongkorn University, Thailand and FU Berlin) |
DFT Study of H2 Adsorption on Graphitic Carbon Nitride Nanomaterials Decorated with Selected Elements |
18.06. |
Dr. Lucas Foppa (FHI Berlin) |
Identifying Rules Describing Materials Properties and Functions via Tailored Artificial Intelligence |
25.06. |
Jonas Albrecht |
Multilevel schemes for the generation of potential energy surfaces (research internship) |
02.07. | Nikita Matthes |
Charakterisierung einer NHC-basierten Katalyse unter Blaulichtbestrahlung (Bachelor defense) |
03.07., 13:00 | Dibyashri Talukdar |
Influence of the functionalization of amines and pyridines on their pKa value: A first principle study (Master thesis defense) |
09.07.,14:00 | Javier Camargo Diaz |
First principle investigations of borophene on metallic surfaces (internship report) |
06.08. |
Jonathan Scherlitzki |
Implementation of the Driven Liouville-von Neumann Approach for Time-Dependent Electronic Transport (Master thesis defense) |
07.08., 11:00 (A.006) | Nhat Hong Luu |
Quantum chemical calculation of Al-catalyzed copolymerization reaction of fluorinated and unfluorinated styrene oxide and phthalic acid anhydride (research internship) |
13.08., 10:15 (A.006) | Lina Marie Eitinger |
Investigation of pH-responsive optical properties of multi-chromophoric sensor molecules (Master thesis, mid-term report) |
13.08., 17:00 (B.-131) | Lea-Marie Zimmer |
Quantenchemische Rechnungen zur Kinetik von Substitutionsreaktionen organischer Moleküle (Bachelor defense) |
20.08. |
Hassan Abdelwahab |
Machine Learning-Assisted Virtual Screening of Fluorescence Emitters (Master defense) |
Meeting-Link: https://fu-berlin.webex.com/fu-berlin/j.php?MTID=m33f632c4e3600b427df5ad739cbf45c4 Meeting-Kennnummer: 2730 912 5206 Passwort: jCnrAaE9W58 Gastgeber-Kennnummer: 395723
Previous Talks of Winter Term 23/24
Date |
Speaker |
Title |
11.10., 13:15 (B.004) |
Jennifer Anders |
Structure and Binding Affinities of Geochemical Twin Fluorides: From Bulk to Surface (doctoral defense) |
17.10. |
Luca Steiner |
Reviewing Approaches for the Prediction of pKa Values with Focus on Cysteine-Containing Oligopeptides |
30.10., 15:15 (B.-131) |
Mengya Zhou |
Quantum Chemical Investigations for various Cysteine Oligopeptides with the Emphasis on pKa Determination (Master defense) |
07.11., 11:00 (B.-131) | Sebastian Reiter (LMU München) |
Chlorophyll Excitation in Photosystem 1: New Insights from Fully Atomistic QM/MM Models |
07.11. |
Dr. Lydia Rhyman |
Computational Chemistry at the University of Mauritius: Research and Activities |
13.11., 16:15 (B.-131) | Jian Liang Low | Mechanism studies on carbon-hosted single atom catalysts |
21.11. |
Sreejita Ray |
First principle calculations on the electronic structure of donor-acceptor functionalized transition metal dichalcogenide monolayers (Master thesis mid-term report) |
05.12. |
Dr. Fabian Weber |
Electronic Structure Design of SF-enhanced TADF Prototypes |
19.12. | Dr. Natalia Lussari Vrech, Ahmad Bardan |
DFT and Energy Span Model Analysis Combined to Predict Experimental Synthetic Methodology over Nickel Heck-Matsuda Reaction and Tame Ananikov's Spirited Horse Machine Learning Exciton Hamiltonians in Light-Harvesting Complexes, (Cignoni et al., JCTC 2023) (literature seminar) |
09.01. |
Marius Balisz, Emine Nur Öznem |
DFT calculations for the formation of dipyrromethane derivatives (research internship), Investigations of characteristic NMR shifts and vibrational bands for selected NPS (research intership) |
23.01. |
Lina Eitinger, Ella Viale-Sole |
Electronic and transport properties of sexiphenyl-based compounds (research internship) F-, Cl- and OH- complexation of Ge4+ ions in aequeous solution: A quantum chemical study (research internship) |
31.01., 16:15 (B.004) | Dr. Pouya Partovi-Azar (MLU Halle-Wittenberg) | Theoretical characterization of electrode materials for next-generation batteries |
07.02., 10:15 (A.006) | Jesko Rettkowski | Quantenmechanische Untersuchungen zu der Kinetik von ausgewählten organischen Reaktionen: Vorbereitung eines neuen PC-Praktikumsversuches (bachelor defense) |
07.02., 10:45 (A.006) | Sreejita Ray | First principle calculations on the electronic structure of donor-acceptor functionalized transition metal dichalcogenide monolayers (master defense) |
08.02., 10:15 (B.-131) | Larissa Sophie Eitelhuber | Towards Developing Novel Non-Additive Kinetic Energy Functionals for Subsystem Density Functional Theory (bachelor defense) |
14.02., 16:15 (B.004) |
Dr. Vera Krewald (TU Darmstadt) |
Mixed-Valent Chemistry: From Magnetic Coupling Paths to Electron Transfer Coordinates |
20.02. |
Dr. Tim Tichter (BAM) |
Simulating Voltammetry at Rough and Porous Electrodes |
12.03. |
Oguzhan Aksu, Sreejita Ray |
Principles of Confocal Microscopy and Average Mesh Size Calculations (literature seminar) Different Versions of Dispersion Corrections in DFT-D Approaches (literature seminar) |
13.03., 16:30 (B.-131) |
Frederic Schubert |
First Principle Investigation for Structural and Electronic Properties of Zirconium Containing Minerals. (Bachelor defense) |
20.03., 13:15 (B.-131) |
Dibyashri Talukdar |
Influence of Functionalization of Amines and Pyridines on their pKa Value: A First Principle Study (Master thesis mid-term report) |
Previous Talks of Summer Term 23
Date |
Speaker |
Title |
16:15 04.04 |
Jona Tirana |
Halogen interaction with graphitic materials: a DFT study (mid term report, master thesis) |
11.04 |
-- |
no seminar |
18.04 |
-- |
no seminar |
16:15 Wed. 19.04 |
Louis Gerhard, Sreejita Ray |
Methodenvalidierung für die Berechnung von spektroskopischen Daten für Methamphetamin-Derivate (in German, bachelor defence), Molecular Dynamics simulation of a light-harvesting super trimer complex (research internship) |
25.04 online |
Yiran Zhang, Filip Juricic | Pathway Analysis for Stratospheric Ozone (research internship, AG Andrae), Exploration of Torsional Potential Energy of the H4NOPS molecule (research internship, AG Andrae) |
16:15 Wed. 26.04 (HS B) |
Dr. Maristella Alessio (KU Leuven, Belgium) |
Quantum Chemical Design of Molecular Magnets (special seminar at HS B, Arnimallee 22) |
02.05 |
Yannik Schütze (HZB) |
How regiochemistry influences aggregation behavior and charge transport in conjugated organosulfur polymers |
09.05 |
-- |
no seminar |
16:15 Wed. 10.05. (A.006) |
Lara Janus, Johanna Sturm |
Highly accurate quantum chemical calculations for IrPd dimer (research internship), Electronic and tranport properties of N-doped graphene nanoribbons (research internship) |
10:15 Fri. 12.05. (A.006) |
Talitha Hensky |
Methodenvalidierung für die Berechnung von Schwingungsspektren von Cathinon-Derivaten (bachelor defence) |
11:00 Fri. 12.05. (A.006) |
Erik Tesmer, Dilara Balci |
Auswirkungen der Substitiution verschiedener Alkyl-Seitenketten durch konjugierte Carbonylfunktionen auf das UV/Vis-Absorptionsverhalten von Chlorophyll b (bachelor defence), QM/MM spectroscopic calculations for the PSII supercomplex (Master thesis mid-term report - AG Götze) |
16.05. (great lecture hall) |
Dr. Gunter Hermann (Bayer AG, Software engineer) |
From Academia to Industry – My Way to and Work at Bayer |
23.05. |
Simon Petry |
Blue light energy pathways in light harvesting complexes (PhD defense) |
13.06. | Qianyu Sun | First principles investigation on structure properties of bi- and tricolor chromophores (research internship) |
20.06. | Nicola Alnicola | Quantum chemical method validation for vibrational spectra and ΝMR shifts of natural cannabinoids (Master thesis mid-term report) |
Fr. 07.07 10:30 (HS A) |
Lucie Meunier (AG Götze) |
Molecular dynamic simulations on the CP26-LHCII dimers (internship report) |
11.07 |
Kanishka Singh (HZB, AG Bande) |
Machine Learning Approaches for Predicting and Explaining X-ray Spectra |
18.07. | Lawrence Conrad | Ballistic electron transport through functionalized graphene nanoribbons |
30.08. Wed. 14:15 (A.006) | Erich Steinfeld |
DFT calculations for rare earth metalfluorides in YF3 structure |
31.08. Thu. 10:15 (A.006) | Mengya Zhou |
Quantum chemical investigations for various cysteine oligopeptides with the emphasis on their redox potential (Master thesis mid-term report) |
26.09., 13:00 (A.006) | Josefine Steiner | Quantenchemische Untersuchung von Oligomeren von >> Phthalsäureanhydriden und Epoxiden (Bachelor defense) |
26.09. |
Hassan Abdelwahab |
Quantum Chemical Calculations for an NHC-based Organic Catalytic Cycle |
Previous Talks of Winter Term 22/23
Date |
Speaker |
Title |
04.10 | Dilara Balci |
Atomistic investigation of the CP26 complex (research internship - AG Götze) |
11.10 | -- | no seminar |
18.10 |
Anthony Schulz, Jasmin Ahmad |
First principles calculations of the structure of crystalline NiF4 (research internship), Fluorination reaction of ethene on a twice oxidized nickel fluoride surface (research internship) |
25.10 | Fabian Göritz |
Stability of geochemical twins Zr/Hf in flouric acid: A DFT study (research internship) |
01.11 | -- | no seminar |
08.11 |
Shenquan Wei |
The influence of solvents and couterions on the association energy of selected pseudo-rotaxane (research internship) |
15.11 |
Dr. Robin Grotjahn (University of California, Irvine) |
Local Hybrid Functionals: Theory and Application of an Emerging Tool in Theoretical Spectroscopy |
22.11 | Leo Lehmann, Florian Murat | Elektronische Eigenschaften von niedrigdimensionalen Kohlenstoffmaterialien - mit Schulbezug, Quantenchemische Berechnungen kleiner Moleküle - Vorbereitung neuer TC-Praktikumsversuche (talks in German) |
29.11 | -- | no seminar |
06.12 |
Dr. Janine George (BAM) |
Automation and workflows in DFT-based computational materials science |
13.12 |
Mengshu Zhu |
Can graphene catalyse the formation of polyhalogen networks? A computational study (Master thesis defence) |
-- | -- |
Christmas Break |
03.01 |
-- |
no seminar |
10.01 |
-- |
no seminar |
17.01 |
Shilpa Yadav |
First principles calculations of electronic and magnetic properties of graphene/FeCl3/graphene trilayer system (internship report) |
24.01 | -- | no seminar |
31.01 |
Lauren Green |
Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study (literature seminar) |
15:30 Mo. 06.02 | Prof. Dr. Frank Neese (MPI für Kohlenforschung, Mühlheim an der Ruhr) |
Identifying high-valent iron intermediates in (bio)catalysis through a combination of spectroscopy and quantum chemistry (Special Colloquium at AC lecture hall - Fabeckstr. 34/36) |
15:00 Tue. 07.02 |
Dr. Fabian Weber (Chuo Universität Tokyo) |
Machine-learning supported molecular design for singlet fission in solar cells |
14.02 |
Yiran Zhang |
Pathway Analysis for Stratospheric Ozone (research internship, AG Andrae) |
21.02 |
Mengya Zhou |
Calculations for Ruthenium-Pyridin-Complexes in singlet and triplet states (research internship) |
28.02 | -- |
no seminar |
cancelled | -- |
no seminar |
14.03 |
Dibyashri Talukdar |
A computational investigation on triazine-analine-methoxy functionalized carbon nanotubes (research internship) |
21.03 |
Florian Anders | Vibrational spectroscopy of photosynthetic pigments in a QM/MM framework (master talk, computational science) |
28.03 |
Fabian Göritz |
Anion substitution in AlF3 bulk and surface models (mid term report, master thesis) |
Previous Talks of Summer Term 22
Date |
Speaker |
Title |
-- break -- | ||
03.05 | everyone | welcome / semester opening seminar |
13:15 Thu 19.05 in HS Takustr. 6 |
Börries von Seggern (AG Bande) |
Maschinelles Lernen von Moleküleigenschaften mit Graph Neural Networks und SOAP Fingerprints (BA-Verteidigung, in deutsch) |
24.05 |
Jennifer Anders |
Can pEDA reveal significant differences in fluorine vs. chlorine affinity by YF3 surfaces? |
31.05 |
Jiajun Dai |
First principle investigation of adsorptions on pristine and defective MnPX3 (X=S, Se) monolayers |
07.06 |
Andrei-Victor Oancea |
Comparative analysis of the oligomerisation and optical features of carbonates and xanthates (research internship) |
15:15 14.6. |
Lawrence Conrad |
Transport through Quinone and Hydroquinone Devices |
21.06 |
Stephanie Lambie (Univeristy of Auckland) |
The next generation of functional nanomaterials: Atomistic control of metal nanostructures as dictated by liquid Ga |
28.06 |
Tilen Lindic |
First-Principle Investigation of Fluorination of CO and CH4 on Twice Oxidised (001) Surface of NiF2 |
05.07 |
Jian Liang Low |
Defective binding motifs in graphene-based (electro)catalysts |
12.07 |
Sreejita Ray |
Ab initio modelling of CN species interacting with Rare Gas atoms (research internship) |
19.07 |
Julian Hille |
The one-electron atom in momentum space – recurrence relations between radial momentum expectation values (Master thesis mid-term report) |
-- | -- |
Summer break: 25.7.22-20.8.22 - no seminars during this time |
23.08 Webex |
Anna Stepanova |
"Reactive force fields made simple" by Hartke and Grimme (literature seminar) |
06.09 | Jona Tirana |
First principle calculation of chlorine intercalation in graphite (research internship) |
13.09 |
Simon Petry | t.b.a. |
27.09 | Mengshu Zhu |
Can graphene catalyse the formation of polyhalogen networks? A computational study (mid term report, master thesis) |
Previous Talks of Winter Term 21/22
Date | Speaker | Title |
15.09 |
Johannes Hannemann, Robert Burda |
Quantum chemical calculations for structural properties of anionic nickel fluoride complexes (research internship report), First principle calculations for crystal structure prediction of chlorido-lithates (research internship report) |
16.09 | Dilara Balci |
Theoretische Untersuchungen von Mono- und Lindqvist Hexaniobaten (Bachelor defence) |
23.09 |
Hanh Dung Nguyen |
Simulations of reaction dynamics and spectroscopy of the H3 collision complex (Bachelor defence) |
05.10. |
Jakob Hein |
Relativity in Quantum Chemical Calculations on p-Block Element Compounds (master thesis mid term report) |
07.10 (Thu) 14:00 |
Mahmoud Ibrahim |
Theoretische Untersuchungen des Lösungsmitteleinflusses auf die Säuredissoziation bei Phenolderivaten (BA Verteidigung in deutsch) |
12.10 |
Fridolin Fiechter |
Computational Approaches to electrochemical N2 reduction reactions (literature seminar) |
26.10 | Jakob Hein | Essentials of relativistic quantum chemistry (literature seminar) |
02.11 |
Nianci Zhang |
First principle investigation of the vibrational spectrum of OH-functionalized boronnitride (research internship) |
09.11 |
Florian Anders, Raeed Almerei |
TD-DFT / DFT/MRCI and vibronic spectra calculation of carotenoids (internship at AG Götze), Investigating the photochemical properties of an arylazo-pyrazole photoswitchable rotaxane (research internship) |
16.11 |
Nathaniel Smith |
Intercomplex chlorophyll coupling in photosynthesis (mid-term report on master thesis in AG Götze) |
23.11 |
Yannik Schütze |
Combined first principles-statistical mechanics approach to sulfur structure in organic cathode hosts for polymer based lithium-sulfur (Li-S) batteries (HZB, AG Bande) |
30.11 |
Dr. Denis Artiukhin (University of Aarhus) |
Calculations of Biomolecular Systems with the Frozen-Density Embedding Quasi-Diabatization Technique |
07.12 |
Paul Albrecht |
Angle-resolved photoelectron-spectroscopy with a time-dependent CI method (master defence) |
14.12 |
Henrik Wiedenhaupt |
First principle investigation of adsorption of HF and H2O on stable YF3 surfaces. (research internship) |
04.01 |
Fridolin Fiechter, Ahmad Bardan |
First principle calculations for N2 adsorption on graphitic transition metal N4 sites (research internship), Quantum Chemical studies of properties of small homonuclear clusters (research internship, AG Andrae) |
11.01 |
Dr. Shulai Lei |
Two-dimensional materials for energy conversion and storage |
25.01 | Miguel Antonio González Cedeño | Theoretical study on the electronic properties of in-plane and out-of-plane metal-supported graphene/boron nitride heterostructures (master defence) |
26.01 14:15 |
Jonathan Scherlitzki |
Quantenchemische Berechnungen zu Zirkoniumfluorid-Komplexen in wässriger Lösung (BA Verteidigung in German) |
01.02 | Nathaniel Smith |
Intercomplex chlorophyll coupling in Photosynthesis (AG Götze, master defence) |
08.02 | t.b.a | t.b.a. |
14.02. 14:15 | Marco Kapitzke | Towards fluorescence upconversion spectroscopy of WS2 monolayers (Master defence, thesis in the group of Julia Stähler, HU) |
15.02 | Nathaniel Smith | Electronic coupling calculations derived from electrostatic potential fitting (literature seminar) |
22.02 |
Julian Hille, Nianci Zhang |
Implementation of numerical tools to characterize many-electron wave functions (research internship, AG Tremblay, Metz), Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation (literature seminar) |
01.03 | Kangli Wang |
Control of Electronic and Optical Properties of Two-Dimensional Materials by Functionalization |
15.03 | Irina Dimitrova |
First principle inverstigation of chlorine intercalation in graphitic materials (research internship) |
22.03 | Nicola Alnicola |
Calculations of optical properties of Quinon[3]radialens (research internship) |