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 summer term 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 Summer Term 2025
| Date | Speaker | Title |
| 01.04. |
Öykü Bade Cayiroglu |
Scan of energy barriers for breaking protein-chlorophyll coordination bonds using QM and MM methods (research internship) |
| 10.04., 10:15 (B.-131) |
Javier Camargo Diaz |
First-Principle calculations for PFAS detection by a fluorinated 2D polymer (Master thesis defence) |
|
15.04. |
Dr. Akhil Sugathan Nair (FHI and FU Berlin) |
Materials Discovery Workflow Guided by Symbolic Regression for Identifying Acid-Stable Oxides for Electrocatalysis |
| 22.04. | Xiangfei Wang | Electron Solvation Dynamics in Nanodiamonds with an Aqueous Environment |
| 29.04. |
Ansgar Lüdicke Kento Watanabe |
MD simulation protocol for CP24 in different membrane systems (research internship) MD simulation protocol for CP26 in different membrane systems (research internship) |
| 13.05., 14:15 (A.006) |
Dr. Lenard Carroll |
Investigating the catalysis on model nanoporous gold surfaces using AIMD simulations: self-organization, reactivity and restructuring |
| 20.05. |
Dr. Elena Voloshina (IRB Zagreb and FU Berlin) |
Progress in the study of electronic and magnetic properties of MPX3 materials |
| 27.05. |
Javier Camargo Diaz |
The rigid-rotor harmonic oszillator apprroximation for enthalpic and entropic contributions (literature seminar) |
| 03.06., 14:15 (A.006) |
tba |
tba |
|
17.06. |
Dr. Dirk Andrae |
"Safety Instructions" (2025 update, participation mandatory) |
| 01.07. |
Prof. Chen Li (Peking University PKU, Beijing) |
Recent developments of density functional approximations and novel wave function method |
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 2024/2025
|
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., 13:30 |
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) |