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 2023/2024. 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 23/24
|
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) |
| 07.05. | Vinicius Donnici |
First principles investigation of Cu and Co alloying of a NiF2 surface (research internship) |
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) |