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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, EG, A006 during summer term 2022. 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.




  -- 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)


Jennifer Anders

Can pEDA reveal significant differences in fluorine vs. chlorine affinity by YF3 surfaces?


Jiajun Dai

First principle investigation of adsorptions on pristine and defective MnPX3 (X=S, Se) monolayers


Andrei-Victor Oancea

Comparative analysis of the oligomerisation and optical features of carbonates and xanthates (research internship)


Lawrence Conrad



Stephanie Lambie (Univeristy of Auckland)

The next generation of functional nanomaterials: Atomistic control of metal nanostructures as dictated by liquid Ga


Tilen Lindic t.b.a


Jian Liang Low

Defective binding motifs in graphene-based (electro)catalysts


t.b.a t.b.a

Occurs every Tuesday effective 4/28/2020 from 2:15 PM to 4:15 PM, (UTC+02:00) Amsterdam, Berlin, Bern, Rome, Stockholm, Vienna Meeting number: 240 692 301 Password: mwAEn38HpJ7 https://fu-berlin.webex.com/fu-berlin-en/j.php?MTID=m980e93dc81cfa2397334156320cde680 Join by video system Dial 240692301@fu-berlin.webex.com You can also dial and enter your meeting number. Join by phone +49-69-2551-14400 Germany Toll 2 +49-619-6781-9736 Germany Toll Access code: 240 692 301

Previous Talks of Winter Term 21/22
Date Speaker Title

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)


 Hanh Dung Nguyen

Simulations of reaction dynamics and spectroscopy of the H3 collision complex (Bachelor defence)


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)


Fridolin Fiechter

Computational Approaches to electrochemical N2 reduction reactions (literature seminar)

26.10 Jakob Hein Essentials of relativistic quantum chemistry (literature seminar)

Nianci Zhang

First principle investigation of the vibrational spectrum of OH-functionalized boronnitride (research internship)

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)


Nathaniel Smith

Intercomplex chlorophyll coupling in photosynthesis (mid-term report on master thesis in AG Götze)

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)


Dr. Denis Artiukhin (University of Aarhus)

Calculations of Biomolecular Systems with the Frozen-Density Embedding Quasi-Diabatization Technique


Paul Albrecht

Angle-resolved photoelectron-spectroscopy with a time-dependent CI method (master defence)


Henrik Wiedenhaupt

First principle investigation of adsorption of HF and H2O on stable YF3 surfaces. (research internship)

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)


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)

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)