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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 winter term 2022/2023. 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 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 t.b.a.  
15.11

Dr. Robin Grotjahn (University of California, Irvine)

Local Hybrid Functionals: Theory and Application of an Emerging Tool in Theoretical Spectroscopy

22.11

t.b.a.

 
29.11 t.b.a.  
06.12

Dr. Janine George (BAM)

 Automation and workflows in DFT-based computational materials science



















https://fu-berlin.webex.com/fu-berlin-en/j.php?MTID=m2e67e311f530b828c7150ff34cacf118

Meeting number: 2732 519 3341
Password: rfRzXgp6C54

Join by phone
+49-619-6781-9736 Germany Toll
+49-89-95467578 Germany Toll 2

Access code: 273 251 93341

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)