Institutsseminar SS 2017

DatumSprecherTitel ZeitOrt
20.04.2017Diverse
Ulm University/HIU
Joint Seminar Group Behm, Group Groß and Group Güttel
08:30 hHIU/Seminarroom
04.05.2017Ralf Tonner
University of Marburg
Organic functionalization of semiconductors - concepts from computational chemistry 14:15 hO25/346
11.05.2017Diverse
Ulm University/HIU
Joint Seminar Group Behm, Group Groß and Group Güttel 08:30 hHIU/Seminarroom
22.06.2017Michael Eikerling
Simon Fraser University
Theory and Modeling of Nanoscale Phenomena in Fuel Cell Electrocatalysis 14:15 hO25/346
06.07.2017Felix Studt
IKFT
TBA 14:15 hO25/346

Institutsseminar WS 2016/17

DatumSprecherTitel ZeitOrt
24.11.2016Renat Nazmutdinov
Kazan State University
Model estimations of electronic transmission coefficient for redox processes:
state-of-the art and some challenges
14:15 hO25/648
01.12.2016Matthias Bickelhaupt
VU University Amsterdam
Towards rational design of chemical reactions 17:15 hO25/H1
08.12.2016Mehrtoos Eslamibidgoli
Simon Fraser University
Electrochemical Conditions around Pt Nanodeposits in Polymer Electrolyte Membranes and Their Impact on Ionomer Decomposition 12:15 hO25/306
15.12.2016Artem Sergeev
Lomonosov Moscow State University
Multiscale study of Li-O2 battery: MD simulation of reaction layer and reduction kinetics 14:15 hO25/648
12.01.2017Anik Sen
Ulm University
The Effect of Anchoring Groups on immobilized Ruthenium (II) Bipyridine 
Complexes for Dye Sensitised Solar Cells: A Theoretical Study
14:15 hO25/648
19.01.2017Sung Sakong
Ulm University
Electrode potential within density functional theory 14:15 hO25/648
24.01.2017Geert-Jan Kroes
Leiden University
Towards a chemically accurate description of reactions of molecules with transition metal surfaces 14:15 hO25/648
26.01.2017Mie Andersen
Technical University Munich
Scaling-relation based analysis of bifunctional catalysis 14:15 hO25/648
07.02.2017Markus Jäckle
Helmholtz Institute Ulm
Diffusion barriers as descriptors for dendrite growth? 14:00 hHIU/230
08.03.2017Oleg Borodin
Army Research Lab, USA
Insight into Battery Electrolytes, SEI and Double Layer Molecular Modelling 9:15 hO25/346
14.03.2017Andrea Balducci
University of Jena
Towards innovative electrolytes for electrochemical double layer capacitors 10:15 hO25/346

Institutsseminar SS 2016

DatumSprecherTitelZeitOrt
21.04.2016Anik Sen
Universität Ulm
H-bond and Electric-field  correlations for water in Highly hydrated crystals
14:15 hO25/346
28.04.2016Frank Neese
MPI Mühlheim (Ruhr)
Die Chemie sauberer Energie: Inspirationen aus der Natur.
(This talk is in German!)
17:15 hH1
04.05.2016Alexei  Kornyshev
Imperial College London

Electrochemical plasmonics
(A road to tuneable metamaterials where physics
meets electrochemistry and…alchemistry)

17:15 hH16
12.05.2016Holger Euchner
Universität Ulm/HIU
Decomposition of formic acid on Pd-based surfaces 14:45 hO25/346
19.05.2016Leila Mohammadzadeh
Universität Ulm
Encapsulation of alkali and halogen atoms into various carbon nanotubes 14:15 hO25/346
25.05.2016Axel Groß
Universität Ulm/HIU
DFT calculations and battery materials 10:40 hHIU/230
09.06.2016Wolfgang Schmickler
Universität Ulm
The electrochemical double layer: models and myths 14:15 hO25/346
16.06.2016Florian Gossenberger
Universität Ulm
Ion adsorption on metal electrodes 14:15 hO25/346
30.06.2016Luis Mancera
Universität Ulm
Investigation of the structure formation of metal surface alloys using a combined DFT and kMC approach 14:15 hO25/346
13.07.2016Sophie Gasser
Universität Ulm
Path integral molecular dynamics 14:15 hO25/346
13.07.2016Jürgen Garche
Universität Ulm
When will we have a market for electric vehicles? 15:15 hO25/346
19.07.2016Thomas Kadyk
SFU Burnady/Canada
How to enhance gas removal from porous electrodes? 14:15 hO25/H7

Institutsseminar WS 2015/16

DatumSprecherTitelZeitOrt
22.10.2015Barbara Kirchner
Universität Bonn
Complex Molecular and Ionic Liquids from First-Principles Molecular Dynamics Simulations
14:15hN24/104
03.11.2015Sung Sakong
Ulm University
Electro-oxidation of methanol within an implicit water method 14:15hO25/648
10.11.2015

Luis Mancera
Ulm University

Structure formation mechanisms of PtCu/Ru(0001) bimetallic surfaces 14:15hO25/648
17.11.2015

Nicolas Hörmann
Helmholtz-Institute Ulm

Ab-initio-based modelling of Li2FeSiO4 and Sn 14:00hHIU/230
20.11.2015Kim Jessica Novacek
LMU München
Festphasenbenetzung: Computerchemische Projekte 10:30hN25/2103
08.12.2015

Maria Fernanda Juarez
Ulm University

Volcano plots in Hydrogen Evolution Reaction 14:15hO25/648
15.12.2015Elena Savinova
University of Strasbourg
Electrocatalysis on nanoparticles14:15hO25/648
12.01.2016Aleksej Goduljan
Ulm University
Electrostatics of ions in narrow tubes 14:15hO25/648
19.01.2016Leandro Moreira de Campos Pinto
Ulm University
Effect of solvent in the simulation of electrochemical environment 14:15hO25/648
21.01.2016David Mahlberg
University of Bonn
Vibrational spectroscopy of molecules adsorbed on
graphite surfaces
14:15hO25/648
28.01.2016Sebastian Dohm
Ulm University
Developing Adaptive QM/MM Computer Simulations for Electrochemistry 12:30hN24/227
04.02.2016Christoph Jacob
University of Braunschweig
Subsystem Quantum Chemistry for Molecular Materials 14:15hM24/H10
09.02.2016Debora Capella Salmazo
Université de Strasbourg
Fabiola Domínguez Flores
Universidad Autónoma Metropolitana
Tamires Ferreira da Costa
Universidade Federal do Rio Grande do Norte,
Preliminary studies of hydrogen evolution reaction on alkaline media 14:15hO25/648

Institutsseminar SS 2015

DatumSprecherTitelZeitOrt
23.04.2015Mischa Bonn
Max Planck Institute for Polymer Research
Canceled, due to strike of the german railway system.  -  -
30.04.2015Martin Schilling
Ulm University
H2O adsorption on Pt-Ru(0001) - an UHV-STM investigation on the influence of the Pt-layer thickness 14:15h  O25/346 
07.05.2015Tamara Husch
Ulm University
Charting the known chemical space for non-aqueous
Lithium-air battery electrolyte solvents
14:15h O25/346 
08.05.2015Holger Euchner
TU Wien
New functional materials - understanding and tailoring material properties 14:30hO25/346
21.05.2015Nicolas Hörmann
HIU
Kinetics of phase separating battery materials: From ab-initio calculations to the particle scale and beyond
14:15hO25/346
11.06.2015Duygu Yilmazer
Ulm University
Computational Screening of Energy and Biomaterials 14:15h O25/346
18.06.2015Tanglaw Roman
Ulm University
Solid water in several dimensions 14:15h O25/346
18.06.2015Prof. Dr. Mischa Bonn
Max Planck Institute for Polymer Research
Structure and Dynamics of Interfacial Water 17:15hH1
22.06.2015Andreas Klamt
University of Regensburg
COSMO-RS: From QuantumChemistry to Fluid Phase Thermodynamics 16:15hH7
02.07.2015Andreas Grüneis
Max Planck Institute for
Solid State Research
Efficient explicitly correlated many-electron perturbation theory for solids 14:15h O25/346
09.07.2015Vanessa Jane Bukas
TUM
"Hot" adatoms hopping: Phononic dissipation & equilibration dynamics from first-principles 14:15h O25/346

Institutsseminar WS 2014/15

WS 2014/15

DatumSprecherTitelZeit und Ort
23.10.2014

Sung
Sakong
Universität Ulm

Visualization of VASP data using VMD and Mathematica

14:15 h

O25/346

06.11.2014Jürgen
Behm

Universität Ulm
Celebrating Symposium
13.11.2014

Xiaohang
Lin

Universität Ulm

First principles study of structures and processes at the metallic electrode

14:15 h

O25/346

20.11.2014

Tamara
Husch
Universität Ulm

Computational studies on the solid electrolyte interphase formation

14:15

O25/346

25.11.2014
Tuesday
Tobias
Schwabe

Universität
Hamburg
Polarizable Embedding: A more accurate modelling of environmental effects on excitation energies

16:15

N25/2103

27.11.2014

Sergey Kislenko
RAS Moskau

Molecular dynamics simulations of electron transfer across electrochemical interfaces

14:15

O25/346

04.12.2014

Nicolas Hörmann
HIU

Structure and Thermodynamics of Sn nanoparticles

14:15

O25/346

09.12.2014

Frederik Tielens
UPMC/CNRS
Collège de France

Characterization of Self-Assembled Monolayers on Metal Surfaces

14:15

N25/H9

11.12.2014

Harald
Oberhofer

Technische Universität
München

A theoretical description of water splitting on metal decorated oxide surfaces

14:15

O25/346

18.12.2014Christian Carbogno
FHI
Towards the First-Principles Discovery of (novel) Thermoelectric Materials

14:15

O25/346

15.01.2015Jan
Kucera
Universität Ulm
Tracking of the origins of substrate-induced modifications of the catalytic properties of Pt and Pd monolayers on Au

14:15

O25/346

26.01.2015Karsten Siegmund
and
Christian
Mosch
Universität
Ulm

Introduction to bwHPC Computer Clusters

For a description and registration for the event (which is required in order to participate), please visit:

bwHPC Introduction 2015


9:00
-
16:30

Uni West

Institutsseminar WS und SS 2013/14

SS 2014

 

DatumTitelZeit und Ort
Sprecher
13.05.2014Axel Groß
Universität Ulm
Oxygen on flat and stepped Pt surfaces: physisorption, molecular and dissociative chemisorption 14:15h, O25/648
20.05.2014Nikolaj Moll
IBM Research Zurich
Molecular Geometry Determination by Atomic Force Microscopy 14:15h, O25/648
17.06.2014Wolfgang Schmickler
Universität Ulm
The enigma of metal deposition unravelled 14:15h, O25/648
04.07.2014Renat Nazmutdinov 
Kazan State University
Molecular Modelling of Chiral Effects in Electron Transfer Reactions

14:00h, N25/2103

 

WS 2013/14

 

DatumSprecherTitelZeit und Ort
24.10.2013Markus Jäckle
Universität Ulm
Comparison of Lithium- and Magnesium Anode Materials on a microscopic Level using DFT 14:15h, O25/346
31.10.2013Sung Sakong 
Universität Ulm
Modeling Au catalyzed GaAs nanowire growth from first-principles 14:15h, O25/346
14.11.2013Uwe Friedel 
Universität Ulm
Theory of the Scanning Tunneling Hydrogen Microscope 14:30h, O25/346
21.11.2013Luis Mancera
Universität Ulm
Hydrogen Adsorption on bimetallic PdAg/Pd(111) surface alloys 14:15h, O25/346
28.11.2013Renat Natmudinov
Universität Kasan, Russland
Molecular modelling of electron transfer across a metal/ionic liquid interface: where do we stand ? 14:15h, O25/346
05.12.2013Jimmy Charnley Kroman
Copenhagen University, Denmark
Quantum Biochemistry 14:15h, O25/346
12.12.2013Maryam Naderian
Universität Ulm
Water adsorption on Pt(111): Ab initio molecular dynamic studies 14:15h, O25/346
19.12.2013Peter Kratzer
Universität Duisburg-Essen
How adsorbates dissipate their energy: first-principles studies 14:15h, O25/346
07.01.2014Rutger van Santen
TU Eindhoven
Mechanism and microkinetics of the Fischer-Tropsch reaction 16:15h, 47.2.101 Uni West
16.01.2014Anna Ignaczak
University of Lodz
Theoretical models of bond breaking electron transfer 14:15h, O25/346
13.02.2014Aleksej Goduljan
Universität Ulm
Adsorption of hydrogen on Au/AuPd-nanowires 14:15h, O25/346

Institutsseminar SS 2013

DatumSprecherTitelZeit und Ort
02.05.2013Markus Jäckle
Universität Ulm
Comparison of microscopic Li- and Mg-electrode properties due to dendrite formation at Li-electrodes 14:15h, M24/H10
06.05.2013Nicolas Hörmann
  Helmholtz Insitut Ulm
Tentative title: Stability, composition and properties of silicate surfaces 15:15h, O25/306
23.05.2013Leila Mohammadzadeh
  Universität Ulm
Reverse Nonequilibrium Molecular Dynamics simulation of Thermal conductivity of Nanoconfined Polyamide-6,6 15:15h, O25/306
28.05.2013Andres Ruderman
Universität Ulm
Improving silver electrode catalytic activity: from theory to experiment 14:15h, O25/648
06.06.2013Stefan Müller
Technische Universität Hamburg-Harburg
From electronic structure to real materials properties via the cluster expansion method: concept and realization 14:15h, M24/H10
11.06.2013Nusret Dyugu Yilmazer / Pascal Heitel
Universität Ulm
Comparison of computational methods for scoring protein-ligand interactions 14:15h, O25/648
17.06.2013Frank Neese
MPI Mühlheim
Spektroskopie und Quantenchemie: Eine starke Partnerschaft in (Bio)chemie und Materialwissenschaften 14:45h, O25/H1
17.06.2013Thomas A. Vilgis
MPI Mainz
Lebensmittel: Schnittstellen von Physik, Chemie und Genuss 15:45h, O25/H1
18.06.2013Xiaohang Lin
Universität Ulm
Water structures and diffusion processes at nanostructured electrodes 16:15h, O25/648
08.07.2013Jörg Behler
Ruhr-Universität Bochum
Computer Simulation of Complex Systems Employing High-Dimensional Neural Network Potentials 15:15h, O25/306
08.07.2013William A. Goddard, III
  CalTech, Pasadena/USA
First principles based methods with applications to materials and chemistry research 17:15h, O25/H1
16.07.2013Ioan Baldea
Universität Heidelberg
Bipydiridine - a Benchmark for "Dry" and "Wet" Molecular Electronics 14:15h, O25/648

Institutsseminar WS 2012/13

DatumSprecherTitelZeit und Ort
17.07.2012Mira Todorova
MPI für Eisenforschung Düsseldorf
Extending thermodynamics concepts combined with first-principles calculations to address questions related to aequeous corrosion: potential and challenges 14:15h, N25/H9
13.11.2012H. Fabio Busnengo
Instituto de Fisica Rosario
CONICET - UNR Rosario, Argentina

Structure of self-assembled monolayers of alkylthiolates on Au(111) and Ag(111): the role of chain-chain interactions and induced surface reconstruction

15:15h
O25/648

22.11.2012Julia Melisande Fischer
Universität Ulm

Calculation of hydrogen and water structures on bimetallic surfaces

14:15h
N25/2103

13.12.2012Florian Gossenberger
Universität Ulm
Halogen adsorption-induced work function changes on Pt(111) 14:15h
N25/2103
20.12.2012Paola Quaino
University of Santa Fe, Argentina 
Hydrogen absorption in multilayers of Pd on Au(111) 14:15h
N25/2103
08.01.2013Axel Groß
Universität Ulm
Komplexität in den Naturwissenschaften 18:30h
N27
31.01.2013Hans-Peter Steinrück
Universität Erlangen-Nürnberg
Surface chemical reactions: From simple molecules to porphyrins 17:15h
O25/H1

Institutsseminar SS 2012

DatumSprecherTitelZeit und Ort
14.02.2012Yasunobu Ando
The University of Tokyo
Ab initio molecular dynamics study of the electric double-layer and its capacitance formed on solid-liquid interfaces 14:15 h, O25/H7
08.05.2012Jan Kucera
Universität Ulm
Adsorption of Di-4-pyridine-di-sulphide on Au(111) 14:05 h, N25/H9
15.05.2012Wilhelm Brenig
Technische Universität München
Hydrogen catalysis in the early universe 14:15 h, N25/H9
05.06.2012Florian Gossenberger
Universität Ulm
The influence of halogen adsorption on platinum electrodes 14:15 h, N25/H9
12.06.2012Julia Fischer
Universität Ulm
The interaction of adsorbates with bimetallic surfaces 14:15 h, N25/H9
19.06.2012Ivan Infante
Donostia International Physics Center (DIPC)
Can half-sigma bond exist in organometallic bridging complexes? 14:15 h, N25/H9
26.06.2012Daniela Künzel 
Universität Ulm
(Bis)terpyridine adsorption on graphite: a theoretical study

14:15 h, N25/H9

03.07.2012Ulm Electrochemical Talks
10.07.2012Michel Bockstedte 
Universität Erlangen-Nürnberg
The incomplete ice bilayer on Ice(0001) surfaces 14:15 h, N25/H9
17.07.2012Mira Todorova
MPI für Eisenforschung Düsseldorf 
Extending thermodynamics concepts combined with first-principles calculations to address questions related to aequeous corrosion: potential and challenges 14:15 h, N25/H9

Institutsseminar WS 2011/12

DatumSprecherTitelZeit und Ort
18.10.2011Wolfgang G. Bessler
DLR Stuttgart
Elektrochemische Multiphysik-Modellierung von Batterien und Brennstoffzellen: Von der Elementarkinetik zum System

13:00 h, O25/H6

18.10.2011

Arnulf Latz
Fraunhofer ITWM, Kaiserslautern

Dreidimensionale Modellierung und Simulation elektrochemischer
Transportprozesse in Li-Ionen Batterien
14:40 h, O25/H6
08.11.2011

Volker Pankoke
Universität Duisburg-Essen

Phase selection in MBE grown GaAs nanowires and atomic processes at the Au catalyst particle 14:15 h, O25/306
15.11.2011Martin Korth
Universität Ulm

Empirical hydrogen-bond potential functions
- and why they might matter for computational material science

14:15 h, O25/H7
29.11.2011Tanglaw Roman
Universität Ulm
Structure of water layers on platinum electrodes 14:15 h, O25/H7
29.11.2011Luis Mancera
Universität Ulm
Theoretical studies addressing the structure-reactivity relationships for bimetallic electrode surfaces 14:45 h, O25/H7
20.12.2011Wolfgang Schmickler
Universität Ulm

DFT with ions: discussion

14:15 h, O25/306
17.01.2011Ferdinand Evers
Karlsruher Institut für Technologie
Transport calculations based on the density functional theory:
fundamental aspects and applications
14:15 h, O25/H7
14.02.2011Yasunobu Ando
The University of Tokyo
Ab initio molecular dynamics study of the electric double-layer and its capacitance formed on solid-liquid interfaces 14:15 h, O25/H7

Institutsseminar SS 2011

DatumSprecherTitelZeit und Ort
12.04.2011

Tanglaw Roman, Anja Kobel, German Soldano
Universität Ulm

VMD hands-on tutorial

14:15 h, O25/306

27.04.2011

María Escudero Escribano
Institute of Physical Chemistry "Rocasolano" (CSIC), Madrid

Electrocatalysis and surface nanostructuring on cyanide-modified
Pt(111): experiment and theory at the electrochemical interface
13:00 h, N25/H9
28.04.2011Peter Schwerdtfeger
Massey University, Auckland, Neuseeland
Relativistic effects in the physics and chemistry of gold

17:15 h, O25/H1

10.05.2011Uwe Friedel
Universität Ulm
Hydrogen on metal surfaces covered by aromatic molecules14:15 h, O25/306
17.05.2011Markus Jäckle
Universität Ulm
Adsorption processes on lithium surfaces14:15 h, O25/306
31.05.2011Luis Mancera 
Universität Ulm
AIMS - a periodic DFT code with a local basis set 14:15 h, N24/H14
31.05.2011Ulrich Kleinekathöfer
Jacobs Universität Bremen
Atomistic modeling of light-harvesting complexes: correlation, dissipation and spectra 

17:15 h, N24/H11

14.06.2011Axel Groß
Universität Ulm
Multlscale Modeling in computational chemistry and materials science14:15 h, N24/H14
21.06.2011Katrin Tonigold
Universität Ulm
Modeling van der Waals forces in adsorbate systems14:15 h, N24/H14
24.06.2011Horacio M. Pastawski 
Universidad National de Cordoba
Harnessing the decoherence induced quantum dynamical phase transition in experimental situations14:00 h, O25/306
12.07.2011Simon Rittmeyer
Universität Ulm
Structural and electronic properties of oligo- and polythiophens  14:15 h, N24/H14
26.07.2011Antonio Angelo
UNESP, Bauru, Brasilien
The role of Ordered Intermetallics in the Study of the Electrocatalysis14:15 h, O25/306

Institutsseminar WS 2010/11

DatumSprecherTitelZeit und Ort
26.10.2010Ariel Lozano
CONICET - Universidad Nacional de Rosario, Argentina
Hydrogen dissociation dynamics on metal surfaces

15:15 h, O25/306

02.11.2010Julia Fischer
Universität Ulm
Adsorption properties of PtRu surface alloys15:15 h, O25/306
09.11.2010 Tanglaw Roman
Universität Ulm
Case studies on atomic hydrogen behavior on platinum15:15 h, O25/306
16.11.2010 Noelia Luque
Universität Ulm
Stability and Mobility of Nanostructures on Metal Electrodes15:15 h, O25/306
23.11.2010 Wolfgang Schmickler
Universität Ulm
The Heyrovsky reaction or electrochemical desorption in hydrogen evolution15:15 h, O25/306
30.11.2010 Payam Kaghazchi
Universität Ulm
Adsorbate-induced restructuring of transition metal surfaces15:15 h, O25/306
07.12.2010 Claudia Ambrosch-Draxl
Universität Leoben
Molecules on Surfaces: A Challenge for Ab-initio Theory17:15 h, N24/H11
14.12.2010 Renat Nazmutdinov
Universität Kasan, Russland
Quantum chemical modelling of intramolecular
electron transfer in cytochrome c4
14:15 h, O25/306
21.12.2010Karsten Reuter
Techn. Universität München
From electrons to the reactor: Multiscale modeling of catalytic processes17:15 h, N24/H11
18.01.2011Birger Horstmann
Max-Planck-Inst. für Quantenoptik, Garching
Quantum Simulations of Anderson Localization and Hawking Radiation14:15 h, O25/306
25.01.2011Gerhard Taubmann 
Universität Ulm
Packing effects in the solid-state structure of the pyridine-BF3-adduct15:15 h, O25/306
01.02.2011Xiaohang Lin
Universität Ulm
Study of water structures at stepped surfaces15:15 h, O25/306
03.02.2011David Benoit
Universität Ulm
Conformational spectroscopy: insights from large-scale anharmonic calculations17:15 h, O25/H1
08.02.2011Chong Gao
Universität Ulm
Simulation of Lamina Lithiophilite structures 14:15 h, O25/306
15.02.2011Thomas Waldmann
Universität Ulm
Bis-terpyridine monolayers on metal surfaces as 2D-model systems15:15 h, O25/306
22.02.2011Ivan Infante
Donostia International Physics Center (DIPC)
Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)(4) [Ng = Ne, Ar] Case15:15 h, O25/306

Institutsseminar SS 2010

DatumSprecherTitelZeit und Ort
13.04.2010Anja Kobel,
Heriot-Watt University Edinburgh, Scotland
Computational Study of Ammonia Borane under Pressure 15:15 h,
O25/306
18.05.2010Anika Wellmann,
Universität Ulm
Influence of solvent molecules on the formation of SAMs of dithiol molecules15:15 h,
O25/306
25.05.2010Peter Hindelang,
Universität Ulm
Nickel and Rhenium- a comparison15:15 h,
O25/306
01.06.2010Prof. Dr. Gero Schmidt,
Theoretical Physics, Universität Paderborn
Tailoring molecular layers at metal surfaces: Insights from first-principle theory17:15 h,
H11(N24)
SFB-Kolloquium
08.06.2010Yoshihiro Gohda,
Department of Physics, University of Tokyo, Japan
Spin-polarized states at nitride/boride interfaces
and their electron transport properties
15:15 h,
O25/306
15.06.2010Oliver Potzel, 
Universität Ulm 
Molecular Crystals: The pressure dependence of "soft" bonds15:15 h,
O25/306
22.06.2010Prof. Dr. Jean Demaison,
Laboratoire de Physique des Lasers, Atomes et Molécules, Universite Lille, France
Equilibrium Structures: Interplay between
Spectroscopy and Quantum Chemistry
15:15 h,
O25/648
29.06.2010Chong Gao, 
Universität Ulm
Graphene like honeycomb structures15:15 h,
O25/306
20.07.2010Xiaohang Lin,
Universität Ulm
Mechanisms of self-diffusion on flat/stepped surfaces of Pb15:15 h,
O25/306

Institutsseminar Theoretische Chemie (WS 09/10)

DatumSprecherTitelZeit und Ort
09.09.2009

Dr. H.  Fabio Busnengo
CONICET - Universidad Nacional de Rosario, Argentina

Reaction pathways for chemisorption of H2S and HSCH3 on Au(111)

14:15 h,  O25/306

20.10.2009

Christian Carbogno
Universität Ulm

Non-adiabatic effects in the dissociative adsorption of O2 on Al(111) surfaces

15:00 h N27/2059
10.11.2009

Axel Groß
Universität Ulm

Concertive mechanisms in reactions at surfaces

14:15 h, O25/306
17.11.2009Daniela Künzel
Universität Ulm

Bis(terpyridine) adsorption with DFT and force field methods

15:15 h, O25/306

24.11.2009Wolfgang Bessler
DLR Stuttgart

Detailed electrochemical modeling of fuel cells and batteries

15:15 h, O25/648

01.12.2009

Eckhard Spohr
Universität Duisburg/Essen

Molecular Dynamics Modeling of Proton Discharge at the Aqueous/Metallic Interface

15:15 h,
O25/648

08.12.2009

Maria Cecilia Gimenez
Universität Ulm

Monte Carlo simulations of nanowires15:15 h, O25/306
15.12.2009John A. Keith
Universität Ulm
Island formation on 4-mercaptopyridine self assembled monolayers14:15 h, O25/306
12.01.2010Elizabeth Santos
Universität Ulm
Investigation of different adsorbates from propane thiol on Au(111) using theoretical ab initio tools15:15h, O25/306
19.01.2010Stefan Grimme
Universität Münster
Dispersion corrections for density functional theory

15:15h, O25/648

26.01.2010Jörg Meyer 
Fritz-Haber-Institut, Berlin
'QM/Me' - a novel embedding approach for adsorbate dynamics on metal surfaces15:15h, O25/306
02.02.2010Josef Anton
Universität Ulm
title to be announced15:15h, O25/306

Institusseminar SS 2009

DatumSprecherTitelZeit und Ort
27.04.2009Werner Györffy
Department of Chemistry, Aarhus University 
Reaction pathways for chemisorption of H2S and HSCH3 on Au(111)

9:15 h,
O25/306

19.05.2009Katrin Tonigold
Uni Ulm

Adsorption of dithiolates on Au surfaces

15:45 h,
O25/306
29.05.2009Dominik Domin
Laboratoire de Chimie Theorique, Universite Pierre et Marie Curie

Energy differences with Quantum Monte Carlo

10:00 h,
O25/306
09.06.2009German Soldano
Uni Ulm
Chemical properties of nanowires and their implications in the adsorption of small species15:15 h,
O25/306
12.06.2009Ji Jiang
Universite Paris-Est, Marne-la-Vallee, France
Quantum Modelisation of charged helium aggregates10:00 h,
O25/306
19.06.2009Chong Gao
Uni Ulm
CO adsorption on supported Pt particles10:15 h,
O25/306
23.06.2009E.P.M. Leiva
Universidad Nacional de Córdoba, Argentina
On the stability of pure and contaminated monatomic nanowires15:15 h,
O25/306
30.06.2009Nicolai F. Stepanov
Moscow State University, Russia
Modern quantum chemistry: Some problems and trends15:15 h,
O25/306
07.07.2009Gerhard Taubmann
Uni Ulm
Packing effects in the solid-state structure of a BF3 carbonyl educt15:15 h,
O25/306
09.07.2009Peter Saalfrank
Universität Potsdam
Electrons and Atoms in Motion17:15 h,
N24/H12
21.07.2009Christian Carbogno
Uni Ulm
Influence of the van der Waals interaction in gas-surface dynamics15:15 h,
O25/306
24.07.2009David Benoit
Uni Ulm
Quantum chemical accuracy? A study of H210:15 h,
O25/306
14.08.2009Sergey Chulkov
Moscow State University, Russia
Theoretical estimates of hydrated hydronium reduction partial cross sections and rate constants

10:00 h,
O25/306

Institusseminar WS 2008/09

DatumSprecherTitelZeit und Ort
28.10.2008Arne Rosen
Department of Physics, Göteborg University
A sightseeing tour in the world of clusters - with serendipity and scientific progress

14:15 h,
O25/306 

04.11.2008Axel Groß
Uni Ulm
Modelling the electrode potential at the solid-liquid interface - a challenge in periodic DFT calculations15:15 h,
O25/306
11.11.2008Noelia Luque
Uni Ulm
A computational approach to defect-induced electrochemical nanostructures15:15 h,
O25/306
18.11.2008Jan Kucera
Uni Ulm
Adsorption of thiolates on Au electrodes15:15 h,
O25/306
09.12.2008Renat Nazmutdinov
z. Zt. Uni Ulm
Modelling of heterogeneous charge transfer: new challenges15:15 h,
O25/306
08.01.2009Michael Busch
University Göteborg
Adsorption on PtRu/Ru(0001) surface alloys14:15 h,
O25/306
20.01.2009Olaf Deutschmann
Universität Karlsruhe
Catalytic conversion of hydrocarbon fuels: From molecular modeling to reactor optimization17:15 h,
N24 H11
27.01.2009Oliver Potzel
Uni Ulm
Visualization of molecules and surfaces with Blender14:15 h,
O25/306
03.02.2009Angelica Lundin
Uni Ulm
Quantum chemical calculations of electron transfer induced conformational changes in copper complexes15:15 h,
O25/306
10.02.2009Paola Quaino
Uni Ulm
Theory of Hydrogen Reaction on Metals15:30 h,
O25/306

Institusseminar SS 2008

DatumSprecherTitelZeit und Ort
25.04.2008Peter Schwerdtfeger
Massey Univ., New Zealand
The Pseudopotential Approximation10:30 h,
N25/568
06.05.2008Harald Ibach
Forschungszentrum Jülich
New experimental results on the electrical properties of solid/metal interfaces and the structure of water in contact with a metal electrode15:15 h,
N25/568
13.05.2008Rochus Schmidt
Universität Bochum
Molecular Dynamics Simulations of porous Metalorganic Frameworks: The Impact of the Network Topology on the Mobility of Guest Molecule15:15 h,
N25/568
20.05.2008Armin Gölzhäuser
Universität Bielefeld
Carbon Nanosheets: Fabrication, Characterization and Application17:15 h,
N24/H11
29.05.2008Matthias Scheffler
Fritz-Haber-Institut, Berlin
Get real! Ab initio Beschreibung der Eigenschaften funktioneller Materialien 17:15 h,
H1
03.06.2008Erkan Demirci
Technische Universität Graz
Adsorption and desorption kinetics of methanol and carbon monoxide on Cu(110) and Ni-Cu(110) surfaces15:15 h,
N25/568
10.06.2008Sebastian Schnur
Universität Ulm
Hydrogen dissociation at water-covered Pt(111) surfaces14:15 h,
N25/568
17.06.2008Axel Groß
Universität Ulm
Methanol oxidation and synthesis on Cu(110)15:15 h,
N25/568
24.06.2008Opening ceremony for the chemistry computer lab15:00 h,
O26/198
01.07.2008Inga Respondek
Universität Ulm
A routine to investigate vibrational anharmonicity of adsorbates on surfaces - the model system 4-mercaptopyridine on Au(111)15:15 h,
N25/568
15.07.2008Christian Mosch
Universität Ulm
Introduction into the BW computing grid15:15 h,
N25/568
15.07.2008Oliver Potzel
Universität Ulm
Theoretical investigation of a possible, fullerene based, binary storage unit15:30 h,
N25/568
21.07.2008Ulrich Stimming
TU München
Nanoelectrocatalysis of Noble Metal Particles11:00 h,
N25/568
14.08.2008Armin Sauter
Universität Ulm
Quanteneffekte eindimensionaler Spinketten14:15 h,
N25/568

Institusseminar WS 2007/08

DatumSprecherTitelZeit und Ort
18.10.2007Claus Ascheron
Springer Verlag Heidelberg 
Wissenschaftliches Publizieren
Oder: Wie man eine gute Publikation verfasst und erfolgreich einreicht

14:15 h,
N25/H9

31.10.2007Axel Groß
Uni Ulm
Modellierung in Chemie und Pharmazie17:15 h,
Inst. f. Unfallchirurgische Forschung
06.11.2007Gerhard Cox
BASF Ludwigshafen
From fuel cells to catalysts15:30 h,
N24/H15
20.11.2007Timo Jacob
Uni Ulm/FHI Berlin
First Principles Studies of Electrochemical Interfaces15:15 h,
N25/568
27.11.2007Armin Sauter
Uni Ulm
Eindimensionale Spinketten15:15 h,
N25/568
04.12.2007Gotthard Seifert
TU Dresden
Computer simulations of nanostructure properties17:15 h,
N24/H11
11.12.2008Tanja Reize
LMU München
STM Untersuchungen bei tiefen Temperaturen15:15 h,
N25/568
08.01.2008Jörg Behler
Ruhr Universität Bochum
Metadynamics simulations of phase transitions in solids employing a high-dimensional Neural Network potential15:15 h,
N25/568
15.01.2008Michael Thoss
TU München
Dynamics of Electron Transfer Processes at Surfaces17:15 h,
N24/H15
23.01.2008Benjamin Berberich
Uni Ulm

Dichtematrix-Remormalisierungsgruppe

14:30 h,
N25/568
28.01.2008Wolfram Münch
EnBW Energie Baden-Württemberg, Karlsruhe
Forschung für die Energieversorgung von morgen - Möglichkeiten und Perspektiven für Energieversorgungsunternehmen10:15 h,
O25/346
05.02.2008Marie-Laure Bocquet
LMU München, ENS Lyon
Electronic structure DFT calculations of 2D networks on metal surfaces: ice on Pd and graphene on Ru15:15 h,
N25/568
12.02.2008Wolfgang Schmickler
Uni Ulm
Electrocatalysis of the hydrogen oxidation15:15 h,
N25/568
15.02.2008G. Beltramo
Institut für Bio- und Nanosysteme, Jülich
Potential dependence of the step line tension on vicinal gold surfaces14:00 h,
N25/568
28.03.2008Benjamin Berberich
Uni Ulm
Quantum delocalization and correlation phenomena in adsorbed hydrogen layers10:15 h,
N25/568

Institusseminar SS 2007

DatumSprecherTitelZeit und Ort
24.04.2007Axel Groß
Inst. f. Theor. Chemie
Hydrogen adsorption on hydrogen-precovered Pd surfaces

15:15 h,
N25/568 

08.05.2007Jürgen Dollinger
Inst. f. Theor. Chemie
Fractals: theory and experiment15:15 h,
N25/568
15.05.2007David Benoit
Nachwuchsgruppe Theorie
Intermolecular forces are just a perturbation...15:15 h,
N25/568
22.05.2007Christian Carbogno
Inst. f. Theor. Chemie
Special Seminar for Diploma Students: Introduction to the TheoChem Computer Cluster15:15 h,
N25/568
29.05.2007Christian Mosch
Inst. f. Theor. Chemie
Scientific Visualization in 3D15:15 h,
N25/568
19.06.2007Oliver Potzel
Inst. f. Theor. Chemie
The absolute hardness in phase transitions15:15 h,
N25/568
26.06.2007Sebastian Schnur
Inst. f. Theor. Chemie
Adsorption on strained transition metal surfaces15:15 h,
N25/568
03.07.2007Katrin Tonigold
Inst. f. Theor. Chemie
Adsorption of thiophene and pyridine on metal surfaces14:15 h,
N25/568
10.07.2007Benjamin Berberich
Inst. f. Theor. Chemie
Quantum delocalization and correlation effects of adsorbed H atoms14:15 h,
N25/568
12.07.2007Dr. Jürgen Vogt
Arbeitsgruppe Chemieinformationssysteme
The MOGADOC Database and Molecular Modelling15:15 h,
N25/568
17.07.2007Daniela Künzel
Inst. f. Theor. Chemie
Organic surface template structures15:15 h,
N25/568
24.07.2007PD Dr. Guntram Rauhut
Inst. f. Theor. Chemie,
Universität Stuttgart
Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods15:15 h,
N25/568
07.08.2007Dr. Angelica Lundin
Universität Göteborg/Schweden
Quantum chemical studies of olefin epoxidation and benzyne biradicals14:15 h,
N25/568

Institusseminar WS 2006/07

DatumSprecherTitelZeit und Ort
17.10.2006Sonja Bartenschlager
Inst. f. Theor. Chemie
d-Band Catalysis in Electrochemistry

15:15 h,
N25/568 

07.11.2006Florian Wilhelm
Inst. f. Theor. Chemie
A model for proton transfer to metal electrodes15:15 h,
N25/568
21.11.2006Inga Respondek
Universität Potsdam
Theoretical Study of Spin Crossover Complexes with DFT15:15 h,
N25/568
28.11.2006Masato TanakaAn ab initio MO study on alkali metal ion aqueous solution14:15 h,
N25/568
05.12.2006Jan Kucera
Inst. f. Theor. Chemie
Metal - SAM - metal junction: DFT study of Au(111) -- 4-mercaptopyridine - Pd system 15:15 h,
N25/568
19.12.2006Christian Carbogno
Inst. f. Theor. Chemie
Non - Adiabatic Effects in the Dissociative Adsorption of Oxygen on Aluminum (111)15:15 h,
N25/568
09.1.2007Prof. Peter Schwerdtfeger
Massey Univ., New Zealand
The Quest for Absolute Chirality15:15 h,
N25/568
16.1.2007Christian Mosch
Inst. f. Theor. Chemie
Adsorption of molecular Oxygen on metal surfaces15:15 h,
N25/568
23.1.2007Kay Pötting
Inst. f. Theor. Chemie
Ostwald ripenig: comparison between EAM and DFT15:15 h,
N25/568
13.2.2007 Yoshihiro Gohda
Inst. f. Theor. Chemie
t.b.a.15:15 h,
N25/568

Institusseminar SS 2006

DatumSprecherTitelZeit und Ort
25.04.2006Peter Schwerdtfeger
Massey University, Auckland, Neuseeland
Relativistic Effects in the Chemistry of Gold

15:15 h,
N25/568

09.05.06Wilhelm Brenig
Techische Universität München
Multiphonon resonances in He-Xe/Cu scattering15:15 h,
N25/568
15.05.2006Axel Groß
Abt. Theor. Chemie
Methoden der mikroskopischen Beschreibung chemischer Elementarprozesse14:15 h,
ZSW
22.05.2006Chr. Mosch
Abt. Theor. Chemie
Aufstellung und Betrieb eines lokalen Rechnerclusters für das wissenschaftliche Rechnen14:15 h,
ZSW
30.05.2006Oliver Potzel, Gerhard Taubmann
Abt. Theor. Chemie
On the B1-B2 phase transition: A path using only the transformation matrix15:15 h,
N25/568
06.06.2006Sung Sakong
Abt. Theor. Chemie
Theoretical reaction pathways of CO2 formation from methanol on Cu(110)15:15 h,
N25/568
26.06.2006Wolfgang Schmickler
Abt. Theor. Chemie
Molekulardynamiksimulationen im großkanonischen Ensemble14:15 h,
ZSW
11.07.2006Stefan Frank
Abt. Theor. Chemie
Kinetic Monte Carlo simulations of a lattice-gas model for electrodeposition: effect of lateral diffusion15:15 h,
N25/568
18.07.2006Yoshi Gohda
Abt. Theor. Chemie
CO adsorption on the PtAu system15:15 h,
N25/568
25.07.2006Yohann Scribano
University of Montpellier II
Theoretical Study of the Water Dimer (H2O)210:15 h,
N25/568

Institusseminar WS 2005/06

DatumSprecherTitelZeit und Ort
08.11.2005Gerhard Taubmann
Universität Ulm 
Berechnung der Schwingungszustandssumme

15:15 h,
N25/568

22.11.05David Benoit
Universität Ulm, Nachwuchsgruppe Theorie
Quantum vibrations in extended systems: recycling ab initio methods for nuclear dynamics17:15 h,
N24/H11
29.11.05Leonhard Walz
DaimlerChrysler Forschungszentrum Ulm
Was der Chemiestudent widerspruchslos lernt und den Kristallchemiker eigentlich verwundert - eine wahre Fundgrube für Theoretische Chemiker15:15 h,
N25/568
06.12.05Oliver Potzel
Universität Ulm
Der druckinduzierte Phasenübergang B1 -> antiisotyp B8 am Beispiel von BaO im Blickwinkel kristallchemischer Ungereimtheiten15:15 h,
N25/568
13.12.05Sung Sakong
Universität Ulm
The reactivity of CO adsorption on Cu-Pd alloys15:15 h,
N25/568
10.01.06Thomas Markert
Universität Ulm
Force field and DFT calculations of small organic molecules on graphite15:15 h,
N25/568
17.01.06Jens Grimminger
Universität Ulm
Ein Modell für gekoppelten Elektronen- und Protonentransfer an Metallelektroden15:15 h,
N25/568
24.01.06Bjørk Hammer
University of Aarhus, Denmark
Self-assembling of chiral molecules on Au surfaces
17:15 h,
N24/H11
31.01.06Sonja Bartenschlager
Universität Ulm
Electrochemical electron transfer with bond breaking15:15 h,
N25/568
14.02.06Wolfram Münch
EnBW Energie Baden-Württemberg, Karlsruhe
Zur Nachhaltigkeit der Energieversorgung der Zukunft15:15 h,
N25/568

Institusseminar SS 2005

DatumSprecherTitelZeit und Ort
26.04.05Axel Groß
Universität Ulm
Dynamik der Wechselwirkung von Molekülen mit Oberflächen

15:15 h,
O25/648 

03.05.05Wolfgang Schmickler
Universität Ulm
Nanostrukturen auf Metallelektroden15:15 h,
O25/648
10.05.05Christian Carbogno
Universität Ulm
Reaktionen an Oberflächen mit elektronischen Übergängen15:15 h,
O25/648
17.05.05Yoshihiro Gohda
Universität Ulm
Metal-induced gap states at metal-semiconductor interfaces15:15 h,
O25/648
31.05.05 Edda Gallmeier
Universität Ulm
wird bekannt gegeben15:15 h,
O25/648
28.06.05Hans-Ullrich Siehl
Universität Ulm
Das fruchtbare Zusammenspiel zwischen Experiment und Theorie: Von reaktiven Zwischenstufen (Carbokationen), über Ionische Flüssigkeiten zur metallkatalysierten CO2-Fixierung15:15 h,
O25/648
12.07.05Elisabeth Santos
Universität Ulm
Second harmonic generation as a tool to investigate electrochemical interfaces 15:15 h,
O25/648