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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

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 Rayes

Principles of Confocal Microscopy and Average Mesh Size Calculations (literature seminar)

Different Versions of Dispersion Corrections in DFT-D Approaches

20.03.

Dibyashri Talukdar

Influence of Functionalization of Amines and Pyridines on their pKa Value: A First Principle Study (Master thesis mid-term report)














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 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)