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Theory group seminars


SS 2019

17.12.2019, 14:15, A006
Yair Litman (FHI)
T.B.A.

29.10.2019, 14:15, A006
Tilen Lindic
Master defence

24.10.2019, 12:30, A006
Prof. Andreas Klamt (COSMOlogic & University of Regensburg)
COSMO-RS, the currently most predictive tool for free energies in solution, and its extension to inhomogeneous and micellar systems

17.10.2019, 12:30, A006
Denis Mayer (research internship)
Defective NiF2 surface

Miguel Gonzales (research internship)
Kesterites

17.09.2019, 14:15, A006
Ayca Telorman
The bulk structure of AlCl3 revisted with first principle methods

04.09.2019, 10:15, A006
Jingjing Shao
Electronic structure investigation on fluorinated graphene

20.08.2019, 14:15, A006
Yuan-Wei Pi (Progress talk for Master thesis)
Interfaces between quantum chemistry and force field programs

10.07.2019, 16:15, A006
Dr. Krista Steenbergen (Victoria University, Wellington, New Zealand)
Properties and stability of 2D metals

09.07.2019, 14:15, A006
Tilen Lindic
Characterisation of Molecular Nickel Oxyfluorides by Quantum Chemical ab initio Calculations

03.07.2019, 09:00, A006
Jakob Hein (research internship)
Unravelling elementary reaction mechanisms with the Born-Oppenheimer Broken-Symmetry ansatz

02.07.2019, 14:15, A006
Shreya Sinha
Diffusion of Atomic Hydrogen on a Ru(0001) Surface: Atomistic Approaches to Simulate Heterogeneous Catalysis

25.06.2019, 14:15, A006
Hana Zupan
Quantum chemical investigations on the Solvatation of Y3+ ions in hydrofluoric acid

18.06.2019, 14:15, A006
Tim Tichter (AG Roth)
Cyclic voltammetry of porous electrodes - from Simulation to Experiment

04.06.2019, 14:15, A006
Kai Töpfer
Imaging and simulating surface processes on MgO(001)

28.05.2019, 14:15, A006
Lauren Finn (research internship)
Investigation of solvatochromism in chromophores using TDDFT and COSMO-RS

Thorren Gimm (reearch internship)
Single Atom Photocatalytic Oxidation of CO on Au/MgO(100)

07.05.2019, 14:15, A006
Dr. Isaac Alcón Rovira
2D covalent pi-conjugated frameworks: From radical multi-state platforms to quantum-interference engineering

30.04.2019, 14:15, A006
Stefan Mattsson
A DFT approach to electrochemical reaction modeling - overcoming the charge transfer problem

16.04.2019, 14:15, A006
Ayca Telorman (research internship)
Theoretical investigation of the adsorption of HF on 0110 surface of AlF(3-x)Clx

09.04.2019, 14:15, A006
Tilen Lindic (research internship)
Influence of noble gas matrices on the vibrational modes of CO2

WS 18/19

12.03.2019, 14:15, SR 34.16/17
Sucharita Giri
Seemingly anomalous electronic signature in oriented chiral molecules upon ultrafast laser excitation

26.02.2019, 14:15, SR 34.16/17
Yuan-Wei Pi (internship report)
Ground and excited state properties of pyrene and azapyrene derivatives

05.02.2019, 14:15, SR 34.16/17
Frederik Bader
CO2 in rare gas matrices: Cluster calculations

29.01.2019, 14:15, SR 34.16/17
Srijit Seal (internship)
A Review on GMX2QMMM, a Python Script linking Gaussian and Gromacs - A Test on Gly-Ala System

15.01.2019, 14:15, SR 34.16/17
Marios-Petros Kitsaras (literature seminar)
Theoretical insight towards the photo-dissociation dynamics of O3–H2O complex: Deep understanding the source of atmospheric hydroxyl radical

08.01.2019, 14:15, SR 34.16/17
Dr. Adam Michalchuk, BAM
The Big Bang Theory: Predicting the Impact Sensitivity of Energetic Materials

18.12.2018, 14:15, SR 34.16/17
Marios-Petros Kitsaras (FU, Defence of the Master thesis)
T.B.A.

11.12.2018, 16:15, SR 36.07
Dr. Gernot Füchsel, FU Berlin
Reactive and Non-Reactive Scattering of Small Molecules on Metal Surfaces: Anomalies and Curiosities

20.11.2018, 14:15, SR 34.16/17
Liu Yameng (FU, foreign internship)
MD simulations of seawater desalination

13.11.2018, 14:15, SR 34.16/17
Marios-Petros Kitsaras, FU Berlin
Theoretical Study of (Ne,Ar)NiFn, n=1-3, and their Monocations

06.11.2018, 14:15, SR 34.16/17
Dr. Lisa Pecher, Universität Marburg
Analyzing the Central Aspects of Adsorption for Organic Molecules on Si(001)

30.10.2018, 14:15, SR 34.16/17
Prof. Elena Voloshina, Shanghai University
Electronic properties of graphene on different substrates: a theoretical perspective

23.10.2018, 14:15, SR 34.16/17
Tilen Lindic (research internship)
First principle investigations on structural, electronic and magnetic properties of Cu2MnSnS4 and Cu2FeSnS4

16.10.2018, 14:15, SR 34.16/17
Stevan Aleksic
PhD Defence

SS 2018

03.07.2018, 14:15, SR 34.16/17
Prof. Satrajit Adhikari (Kolkata, India)
Nonadiabatic Effects in Spectroscopy, Scattering and Phase Transitions

19.06.2018, 14:15, SR 34.16/17
Prof. Jhon Fredy Perez-Torres (Universidad Industrial de Santander´Bucaramanga - Colombia)
Comparison of Approximate Methods for Computation of the Concerted Adiabatic Electronic and Nuclear Fluxes in Aligned H2+

12.06.2018, 14:15, SR 34.16/17
Giacomo Melani (Universität Potsdam)
Vibrationalspectroscopy and dynamics of H2O on α-Al2O3(0001) surfaces

15.05.2018, 14:15, SR 34.16/17
Shreya Sinha
First prinicple investigations of properties of Ni2F5 in different crystal structures (research internship)
Jian Liang Low
Theoretical investigations of the Si-H activation in SiH4 on ACF surfaces (research internship)

08.05.2018, 14:15, SR 34.16/17
Jingjing Shao
Theoretical investigations on graphene antidot lattices on substrates

25.04.2018, 14:15, SR 34.16/17
Prof. Antti Karttunen (Aalto University, Finland)
Recent CRYSCOR investigations for challenging solid state systems

24.04.2018, 14:15, SR 34.16/17
Axel Molle (HZB, AG Bande)
Electron Snooker through Metastable Bound States

17.04.2018, 14:15, SR 34.16/17
Security informations (obligatory to attend for all members of TC)
17.04.2018, 15:00, SR 34.16/17
Christine Reuters
Presentation of Profund

WS 17/18

13.02.2018, 14:15, SR 34.16/17
Maria Dragoumi (FHI)
First-principles Simulations of Small Polarons in Ionic Crystals

23.01.2018, 14:15, SR 34.16/17
Thomas Grohmann
On the impossibility of localized states

30.01.2018, 14:15, SR 34.16/17
Dongming Jia (Shanxi University, China)
Electronic flux induced by crossing the transition state

16.01.2018, 14:15, SR 34.16/17
Dr. Yonggang Yang (Shanxi University, China)
Towards accurate quantum mechanical calculations of large systems with small computers

09.01.2018, 14:15, SR 34.16/17
Fabian Weber (HZB)
Solving the Graphene Oxide Puzzle - a Combined Approach of Theory and Experiment

12.12.2017, 14:15, SR 34.16/17
Anika Haller (HZB)
Laser initiation of the inter-Coulombic decay process in quantum dots

5.12.2017, 14:15, SR 34.16/17
Yair Litman (FHI)
Investigation of nuclear quantum effects on surface mediated proton transfer events

5.12.2017, 15:30, SR 34.16/17
Lawrence Conrad
Theoretical Investigations of Potassium-doped Polycyclic Aromatic Hydrocarbons

21.11.2017, 14:15, SR 34.16/17
Qian Zhang (AG Kaghashi)
Theoretical study of insertion of charge carriers in electrode materials for energy storage

14.11.2017, 14:15, SR 34.16/17
Jingjing Shao (FP)
Structural and electronic properties of halogenated graphene nanoribbons

14.11.2017, 14:15, SR 34.16/17
Lukas Marsoner
Dipole-induced transition orbitals - a novel tool for investigating optical transitions in solids and its application to dye-sensitized MoS2

24.10.2017, 14:15, SR 34.16/17
Axel Molle (HZB, AG Bande) CANCELLED
Electron Snooker through Metastable Bound States

SS 2017

31.03.2017, 9:15, SR 34.16/17
Katja Csizi
Quantenchemische Rechnungen an Zirkoniumionen in konzentrierter Flusssäure (Verteidigung, in deutsch)

18.04.2017, 14:15, SR 34.16/17
Felix Witte
First principles investigation of Fe-doped Al_13-clusters in Keggin structures (Research internship)

02.05.2017, 14:15, SR 34.16/17
Riddhish Pandharkar
Influence of adsorption of gaseous molecules on the electronic structure of defective MoS_2 : An ab initio study

09.05.2017, 14:15, SR 34.16/17
Ahed Almalla
Quantum chemical calculations for Sc^3+ and Y^3+ in ahydrous hydrogen fluoride

16.05.2017, 14:15, SR 34.16/17
Kai Töpfer
CO/O2 interaction with group 11 metal atoms on a defective and defect-free MgO(001) surface

17.05.2017, 17:15, lecture hall (PCTC Kolloquium)
Prof. Andre Dieter Bandrauk
Circularly Polarized Molecular High Order Harmonics-Generation and Applications in Attosecond Science

30.05.2017, 14:15, SR 34.16/17
moderated by Beate Paulus
How to optimize a scientific presentation?

06.06.2017, 14:15, SR 34.16/17
Davood Alizadehsanati
Low-lying electronic states of AB_n molecules (A = Sc - Ni, B = Cu/Ag/Au, n = 1, 2)

13.06.2017, 14:15, SR 34.16/17
Christian Stemmle
Analysis of Electron Correlation Effects in Strongly Correlated Systems (N2/N2+)

20.06.2017, 14:15, SR 34.16/17
Benjamin Schröder
First principles investigation on bulk and surface properties of CoF_2 and CoF_3 (Research internship)

27.06.2017, 14:15, SR 34.16/17
Felix Witte
Quantum chemical calculations of non-covalent interactions with pi-systems (mid-term presentation of his Master thesis)

04.07.2017, 14:00, SR 34.16/17
Lars Hoffmann
First principle investigations of interactions of Al-Keggins with water (Research Internship)

05.07.2017, 11:15, SR 26.07
Nicola Gaston (Department of Physics, The University of Auckland)
Tuning electronic structure: from surfaces to solids

01.08.2017, 14:15, SR 34.16/17
Dr. Jhon Fredy Pérez-Torres
Determination of the electronic-nuclear correlation in the molecular ions H2+ and N2+

08.08.2017, 14:15, SR 34.16/17
Dr. Krista Steenbergen (Massey University, Auckland)
The unknown crystal structure of superheavy Copernicium (112)

19.09.2017, 14:15, SR 34.16/17
ChunMei Liu
Towards laser pulse control of molecular symmetry breaking and restoration

WS 16/17

04.10.2016, 14:15, SR 34.16/17
Prof. Sabre Kais (Purdue University)
Challenges of electronic structure calculations on a quantum computer

18.10.2016, 14:15, SR 34.16/17
Riddhish Pandharkar
First principle investigation of CH activation on chloride-doped aluminium fluoride (ACF) surface

08.11.2016, 13:15, SR 25.01
Stefan Mattson
Modelling electrochemistry by first principles (literature seminar)

15.11.2016, 14:15, SR 34.16/17
Lukas Marsoner Steinkasserer
Torsional band gap control in 1D and 2D light adsorbing materials

22.11.2016, 14:15, SR 34.16/17
Volker Eyert
tba (Gemeinsames Seminar mit AG Roth)

29.11.2016, 15:30, SR 34.16/17
Marcel Quennet
PhD Defense

06.12.2016, 14:15, SR 34.16/17
Edorado Fertitta
An incremental approach to the many-body wave function

06.12.2016, 14:15, SR 34.16/17
Prof. Bothina Hamad (University of Jordan)
Structural stability and adsorption of O, O2 and CO on Iridium clusters: First principles calculations

10.01.2017, 14:15, SR 34.16/17
Sara Panahian Jand
Theoretical Study of Sulfur Cathode and LiLaZrO Solid Electrolyte for Li-based Batteries

24.01.2017, 15:00, SR 34.16/17
Tim Küllmey
(Master defence) Influence of host-guest interactions on matrix-isolated ployhalogen anions

31.01.2017, 14:15, SR 34.16/17
Ashkan Moradabadi
Effect of strain on ionic and electronic conductivity in LiCoO2 cathode material

07.02.2017, 14:15, SR 34.16/17
PD Dr. Dirk Andrae
Orbital Localization and Electron Correlation in [n]acenes and [n]phenacenes

14.02.2017, 14:15, SR 34.16/17
Matthias Berg (PhD Defence)
Theoretical investigations of weak interactions in fluorine containing compounds

SS 2016

28.04.2016, 13:15, SR 34.16/17
Prof. Rodney J. Bartlett (University of Florida)
The Force Awakens: The Evolution of the Gold-Standard Coupled-cluster Theory and its Applications

04.05.2016, 14:15, SR 12.12
Federica Maschietto
Theoretical investigations of the nitrene-functionalization of fullerene C60 and carbon nanotubes (Master thesis defence)

10.05.2016, 14:15, SR 12.12
Matthias Berg
Method of increments calculations of perfluoroalkylalkane hairpins

17.05.2016, 14:15, SR 12.12
Dr. Shirin Faraji (Uni Heidelberg & University of Southern California)
Intercoulombic decay in biologically-relevant molecules

31.05.2016, 14:15, SR 12.12
Frederik Bader (Intership)
Incremental coupled-cluster calculations of guest-host-interactions in filled-ice clusters

Stefanie Kieninger (Intership)
Quantumchemical Investigation of Goldoxyfluoride

07.06.2016, 14:15, SR 12.12
Dr Debapriya Chaudhuri (Universität Kaiserslautern)
Electronic theory for the functionalization of nano-logic elements with multicenter transition metal clusters

21.06.2016, 14:15, SR 12.12
Julia Schacht (Wellington, NZ)
From the superatom model to a diverse array of super-elements and materials

28.06.2016, 14:15, SR 12.12
Tobias Serwatka
First principle determination of an accurate high-dimensional PES for NO/Au(111)

Felix Ehrhard, 14:15, SR 12.12
Effects of water on quasiparticle excitations and exciton binding energies of MoS2 and MoSe2

12.07.2016, 14:15, SR 12.12
Dr. Lukas Hammerschmidt (Wellington, NZ)
Solid state materials with transition metal clusters and fullerenes as building blocks

13.07.2016, 10:15, SR 23.02
Marcel Quennet
The influence of structural modifications on CZTS kesterites: nanostructuring and disorders

19.07.2016, 14:15, SR 34.16/17
Edoardo Fertitta (Disputation)
Ab initio investigation of metal-insulator transitions in strongly correlated low-dimensional systems

20.07.2016, 10:15, SR 24.16
Christian Becker
Theoretical investigations of aluminiumfluoride surfaces

13.09.2016, 14:15 in 34.16/17
Dr. Amall Ramanathan (University of Jordan)
Investigations on 2-dim materials

Muna Tayyem (University of Jordan)
Investigation of the stability of iridium clusters

15.09.2016, 15:15, SR 34.16/17
Dr. Thomas Grohmann (Northwestern University)
Describing laser-controlled torsions with models of reduced dimensionality: A defense

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This page was last modified on October 11, 2019, at 10:51 AM