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Arbeitsgruppe Quantenchemie

Gruppenseminare

Gruppenseminare finden gewöhnlich donnerstags um 14.00 Uhr im Raum 3'319, Brook-Taylor-Straße 2, statt. Ausnahmen sind entsprechend gekennzeichnet.

01. 11. 2007

Speaker
Prof. Dennis Salahub
Title
van der Waals in DFT
From
University of Calgary, Department of Chemistry

01. 11. 2007

Speaker
Dr. Yoshiki Shimodaira
Title
Surface properties of transition metal oxide catalyst in hydration conditions
From
Humboldt-Universität zu Berlin, Institut für Chemie

18. 10. 2007

Speaker
Dr. Laurence Gregoriades
Title
Selective Oxidation Reactions on Molybdena-Based Catalysts: Part II
From
Humboldt-Universität zu Berlin, Institut für Chemie

18. 10. 2007

Speaker
Asbjörn Burow
Title
Periodic DFT in TURBOMOLE - How to fit the density?
From
Humboldt-Universität zu Berlin, Institut für Chemie

04. 10. 2007

Speaker
Torsten Kerber
Title
About Fitting of Dispersion Parameters
From
Humboldt-Universität zu Berlin, Institut für Chemie

04. 10. 2007

Speaker
Dr. Jens Döbler
Title
Activation of Methane by Al8O12+
From
Humboldt-Universität zu Berlin, Institut für Chemie

20. 09. 2007

Speaker
Marc Pritzsche
Title
QM/MM Calculations on Models for Supported Vanadia Catalysts - New Results on the ODH of Propane
From
Humboldt-Universität zu Berlin, Institut für Chemie

20. 09. 2007

Speaker
Dr.Yoshiki Shimodaira
Title
A Density Functional Study of Redox Reactions on Photo- and Electrode-catalysts
From
Humboldt-Universität zu Berlin, Institut für Chemie

12. 09. 2007

Speaker
Dr. Fawzi Mohamed
Title
Density fitting and embedding using extended (gaussian) charges
From
Humboldt-Universität zu Berlin, Institut für Chemie

12. 09. 2007

Speaker
Dr. ChristianTuma
Title
Cluster model barrier heights for the methylation of alkenes in zeolites
From
Humboldt-Universität zu Berlin, Institut für Chemie

23. 08. 2007

Speaker
Dr. Rémy Fortrie
Title
V2O5(001) surface metal to isolator transition investigated by Density Functional Theory and Monte Carlo simulations
From
Humboldt-Universität zu Berlin, Institut für Chemie

19. 07. 2007

Speaker
Dr. Mikhail V. Vener
Title
Towards the quantitative description of the H-bonds in the alanine-based secondary structures. The IR frequency shifts and electron-density features
From
Mendeleev Univ. of Chem. Tech., Department of Quantum Chemistry

13. 07. 2007

Speaker
Dr. Kaido Sillar
Title
Computational description of interaction between MOF-5 and hydrogen
From
Humboldt-Universität zu Berlin, Institut für Chemie

13. 07. 2007

Speaker
Dr. Alexander Hofmann
Title
Interaction of probe molecules with CPO-27-Ni examined by periodic DFT calculations
From
Humboldt-Universität zu Berlin, Institut für Chemie

28. 06. 2007

Speaker
Dr. Verónica Ganduglia-Pirovano
Title
Self-assembled gold chains on an alumina thin film; let's count electrons
From
Humboldt-Universität zu Berlin, Institut für Chemie

28. 06. 2007

Speaker
Dr. Laurence Gregoriades
Title
Selective Oxidation Reactions on Molybdena-Based Catalysts: Part I
From
Humboldt-Universität zu Berlin, Institut für Chemie

14. 06. 2007

Speaker
Dr. Christian Hess
Title
Synthese, Charakterisierung und Anwendung nanostrukturierter Vanadiumoxid-Modellkatalysatoren für Partialoxidation
From
Fritz-Haber-Institut, Anorganische Chemie

24. 05. 2007

Speaker
Asbjörn Burow
Title
Fast Multipole Embedding for CaF2 and CeO2 and their defects
From
Humboldt-Universität zu Berlin, Institut für Chemie

24. 05. 2007

Speaker
Torsten Kerber
Title
Transferability of C6-Parameters
From
Humboldt-Universität zu Berlin, Institut für Chemie

10. 05. 2007

Speaker
Dr. Jens Döbler
Title
Methanol Oxidation on Partially Reduced V2O3 Surfaces
From
Humboldt-Universität zu Berlin, Institut für Chemie

10. 05. 2007

Speaker
Dr. Fawzi Mohamed
Title
Embedding Transition Metal Oxides: First Steps
From
Humboldt-Universität zu Berlin, Institut für Chemie

19. 04. 2007

Speaker
Dr. Marek Sierka
Title
Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment
From
Institut für Chemie, Humboldt-Universität zu Berlin

26. 04. 2007

Speaker
Fabian Pauly
Title
From conductance histograms of metallic atomic contacts to electron transport in single-molecule contacts
From
Institut für Theoretische Festkörperphysik, Universität Karlsruhe

19. 04. 2007

Speaker
Dr. Marek Sierka
Title
Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment
From
Institut für Chemie, Humboldt-Universität zu Berlin

29. 03. 2007

Speaker
Karolina Kwapień
Title
Activation Mechanism of C-H Bond in Aromatic Compounds on the Different Types of Iron Centres
From
Department of Theoretical Chemistry, Jagiellonian University Cracow

22. 03. 2007

Speaker
Hongting Shi
Title
Defect structure and optical properties of CaF2
From
Department of Physics, University of Osnabrück

22. 03. 2007

Speaker
Dr. Christian Tuma
Title
Proton exchange reactions of methane in Bronsted acid zeolites
From
Institut für Chemie, Humboldt-Universität zu Berlin

08. 03. 2007

Speaker
Dr. Rémy Fortrie
Title
Monte Carlo simulations applied to VOx/k-Al2O3
From
Institut für Chemie, Humboldt-Universität zu Berlin

08. 03. 2007

Speaker
Tanya Kumanova Todorova
Title
Vanadium Oxides on Aluminum Oxide Supports: Metastable k-Al2O3(001) Compared to a-Al2O3(0001)
From
Institut für Chemie, Humboldt-Universität zu Berlin

23. 02. 2007

Speaker
Marek Sierka
Title
Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment
From
Institut für Chemie, Humboldt-Universität zu Berlin

23. 02. 2007

Speaker
Marc Pritzsche
Title
Fourth progress report
From
Institut für Chemie, Humboldt-Universität zu Berlin

08. 02. 2007

Speaker
Dr. Alexander Hofmann
Title
The system vanadia/water/zirconia and its reducibility
From
Institut für Chemie, Humboldt-Universität zu Berlin

08. 02. 2007

Speaker
Theodoor de Jong
Title
Rational design of catalysts: How the interplay of Activation Strain and TS interaction determines barrier heights
From
Theoretische Chemie, Freie Universität Amsterdam

01. 02. 2007

Speaker
Torsten Kerber
Title
DFT+D: First Applications
From
Institut für Chemie, Humboldt-Universität zu Berlin

01. 02. 2007

Speaker
Asbjörn Burow
Title
Embedded Cluster Modeling of Ceria
From
Institut für Chemie, Humboldt-Universität zu Berlin

16. 01. 2007

Speaker
Dr. Witold Piskorz
Title
Molecular description of catalytic reaction steps through DFT modeling
From
Faculty of Chemistry, Jagiellonian University

11. 01. 2007

Speaker
Dr. Jens Döbler
Title
Reactions of V4O10+ with small alkanes
From
Institut für Chemie, Humboldt-Universität zu Berlin

11. 01. 2007

Speaker
Dr. Verónica Ganduglia-Pirovano
Title
The content of the presentation is currently unknown
From
Institut für Chemie, Humboldt-Universität zu Berlin

15. 12. 2006

Speaker
Prof. Piero Ugliengo
Title
Role of Calcium Hydroxyapatite in Bioglasses: ab-initio characterization of its surface properties
From
Universita' di Torino, Dipartimento di Chimica IFM

30. 11. 2006

Speaker
Tanya Kumanova Todorova
Title
Vanadium Oxides Supported on a Thin Silica Film Grown on a Mo(112) Substrate: A DFT Study
From
Institut für Chemie, Humboldt-Universität zu Berlin

16. 11. 2006

Speaker
Marc Pritzsche
Title
Progress Reports
From
Institut für Chemie, Humboldt-Universität zu Berlin

16. 11. 2006

Speaker
Torsten Kerber
Title
Progress Reports
From
Institut für Chemie, Humboldt-Universität zu Berlin

14. 11. 2006

Speaker
Julia Borowka
Title
Quantum chemical calculations on the copper(II) catalyzed Michael reaction
From
Technische Universität Berlin, Institut für Chemie

09. 11. 2006

Speaker
Fernando Ruipérez
Title
Structure and spectroscopy of lanthanide and actinide impurities in ionic crystals
From
Universidad Autónoma de Madrid, Group of Solid State Quantum Chemistry

02. 11. 2006

Speaker
Jan Sielk
Title
Theoretische Untersuchungen zu Adsorptionsvorgängen an Zeolithoberflächen
From
Institut für Physikalische Chemie, RWTH Aachen

02. 11. 2006

Speaker
Dr. Alexander Hofmann
Title
Defects in Sulphated Zirconia
From
Institut für Chemie, Humboldt-Universität zu Berlin

19. 10. 2006

Speaker
Dr. Rémy Fortrie
Title
Statistical modeling of supported vanadia oligomers
From
Institut für Chemie, Humboldt-Universität zu Berlin

19. 10. 2006

Speaker
Dr. Jens Döbler
Title
Structures and spectra of aluminum oxide ions
From
Institut für Chemie, Humboldt-Universität zu Berlin

19. 07. 2006

Speaker
Fawzi Mohamed
Title
Advanced simulations techniques with CP2K
From
ETH Zürich, Department of Chemistry and Applied Biosciences, Computational Science

20. 04. 2006

Speaker
Oliver Pieper
Title
Photoinduzierter Ferromagnetismus in verdünnten magnetischen Halbleitern
From
Berlin

01. 03. 2006

Speaker
Sergio Tosoni
Title
The application of local basis set to condensed phase systems; new results with the CRYSTAL code
From
at present: Humboldt-Universität zu Berlin

28. 02. 2006

Speaker
Dr. Juarez L. F. Da Silva
Title
DFT+U calculations for bulk cerium oxides: A systematic study
From
Humboldt-Universität zu Berlin

12. 01. 2006

Speaker
Dr. Juarez L. F. Da Silva
Title
Surface versus sub-surface oxygen vacancies: Experimental and DFT results
From
Humboldt-Universität zu Berlin

12. 12. 2005, 14:00

Speaker
Dr. Guilherme M. Arantes
Title
Free-energy profiles for catalysis by phosphatases and electronic structure of compounds with many unpaired electrons
From
University of Warwick, Quantum Chemistry Group

01. 12. 2005

Speaker
Laurence Gregoriades
Title
Organometallic Pn-Ligand Complexes as Supramolecular Building Blocks
From
Universität Regensburg, Institut für Anorganische Chemie

24. 11. 2005

Speaker
Hella Riede
Title
Theoretical 1H-NMR Studies Applied to Fluorescent-marked DNA Duplexes
From
Universität Tübingen, Abteilung Theoretische Chemie

17. 11. 2005

Speaker
Dr. Alexander Hofmann
Title
Transition structures of the oxidative activation of n-butane by sulphated zirconia
From
Humboldt-Universität Berlin, Institut für Chemie

3. 11. 2005

Speaker
Dr. Rémy Fortrie
Title
Report on previous activities and presentation
of the current project: from two-photon spectroscopy
to kinetic modelling
From
Humboldt-Universität Berlin, Institut für Chemie

15. 9. 2005

Speaker
Marc Pritzsche
Title
QM/MM Calculations on Models for Supported Vanadia Catalysts - Second Progress Report
From
Humboldt Universität Berlin, Institut für Chemie

26. 8. 2005

Speaker
Mikhail Vener
Title
Periodic DFT dynamic simulations of H2On:H-CHA, n=1,2,3
From
at present: Humboldt Universität Berlin, Institut für Chemie

27. 6. 2005

Speaker
Torsten Kerber
Title
Empirical Dispersion Correction for DFT
From
Humboldt Universität Berlin, Institut für Chemie

23. 6. 2005

Speaker
O. A. von Lilienfeld-Toal
Title
Variational Particle Number Approach for Rational Compound Design
From
Swiss Federal Institute of Technology EPFL, Lausanne

25. 5. 2005

Speaker
Petr Nachtigall
Title
From

25. 5. 2005

Speaker
Pawel Rejmak
Title
DFT calculations on Cu(I) exchanged faujasite
From
Krakow, Poland

12. 4. 2005

Speaker
Tanya Todorova
Title
Structure, stability and reducibility of alumina supported vanadium oxides:
A comparative study of κ- and α-Al2O3
From
Humboldt Universität Berlin, Institut für Chemie

7. 4. 2005
Speaker
Sandra Feyel
Title
Reactivity of VmOn+ Clusters - An Experimental Study
From
Technische Universität Berlin,Inst. f. Chemie, AK Prof. H. Schwarz
Speaker
Xavier Rozanska
Title
A density funtional theory study of the oxidative dehydrogenation of propane activated by V3O7+
From
Humboldt Universität Berlin, Institut für Chemie

6. 4. 2005
Speaker
Stian Svelle
Title
Hydrocarbons in Zeolites
From
Humboldt Universität Berlin, Institut für Chemie

7. 3. 2005

Speaker
Juarez L. F. Da Silva
Title
Report on the study of the VOx/CeO2 system by first-principle calculations
From
Humboldt Universität Berlin, Institut für Chemie

4. 2. 2005

Speaker
Andreas Heyden
Title
Comprehensive DFT-study of NO decomposition and simulation of related experiments over Fe-ZSM-5 from first principles
From
TU Hamburg-Harburg, Chemische Reaktionstechnik

1. 2. 2005

Speaker
Georg Kresse
Title
Ultra-thin vanadium oxides on Rh(111) and the (0001) surface of V2O3: Insight from DFT
From
Institut für Materialphysik, Universität Wien

8. 12. 2004

Speaker
David Chatfield
Title
Brief presentation of a computational project
From
Florida International University,
Department of Chemistry and Biochemistry

8. 12. 2004

Speaker
Pawel Rejmak
Title
Progress report: DFT calculations on Cu+ ions in faujasite
From
Krakow, Poland

1. 12. 2004

Speaker
Andreas Thissen
Title
Seminar on reduced V2O5 surfaces
From
Darmstadt

9. 11. 2004

Speaker
Prof. Momoji Kubo
Title
Development of multi-physics quantum chemical molecular dynamics method and its application
From
Thohoku University, Department of Applied Chemistry, Japan

21. 10. 2004

Speaker
Dr. Stepan Sklenak
Title
Oniom study of the reaction mechanism of the yeast cytosine deaminase enzyme
From
J. Heyrovsky Institute of Physical Chemistry,
Academy of Sciences of the Czech Republic

16. 9. 2004

Speaker
Marek Sierka
Title
Useful exponential scaling or how to calculate Coulomb energy of a brick
From
Humboldt Universität Berlin, Institut für Chemie

9. 9. 2004

Speaker
Christian Tuma
Title
Progress Report
From
Humboldt Universität Berlin, Institut für Chemie

26. 8. 2004

Speaker
Dr. Juarez L. F. Da Silva
Title
First-principle investigations of the multilayer relaxations of stepped Cu surfaces: DFT versus LEED results
From
Forschungszentrum Jülich GmbH,
Institut für Festkörperforschung

19. 8. 2004

Speaker
Prof. Dr. Horia Metiu
Title
Early work towards understanding propene epoxidation
by Au clusters supported on TiO2
From
Department of Physics, Santa Barbara, U.S.A.

19. 7. 2004

Speaker
Claudio J. A. Mota
Title
Formation of alkoxides through the interaction of alkylhalides
with metal-exchanged zeolites
From
Universidade Federal do Rio de Janeiro, Instituto de Química

15. 7. 2004
Speaker
Gernot Katzer
Title
Progress report
From
Humboldt Universität Berlin, Institut für Chemie

24. 6. 2004
Speaker
Gabriele Ricchiardi
Title
Hydrogen storage by physisorption? Studies on the interaction of molecular hydrogen with materials
From
Humboldt Universität Berlin, Institut für Chemie

24. 6. 2004
Speaker
Marc Pritzsche
Title
First-Principle Studies of Selective Oxidation Reaction on Supported Vanadia Catalysts - Progress Report I
From
Humboldt Universität Berlin, Institut für Chemie

16. 6. 2004
Speaker
Gernot Katzer
Title
Progress report
From
Humboldt Universität Berlin, Institut für Chemie

14. 5. 2004

Speaker
Otto Anatole von Lilienfeld-Toal
Title
Optimization of Molecular Properties and Structures by Density Functional Perturbation Theory
From
Swiss Federal Institute of Technology EPFL
Laboratory of Computational Chemistry and Biochemistry, Lausanne

13. 5. 2004

Speaker
Prof. Francesc Illas
Title
Quantum chemical approach to magnetic coupling in molecules and solids
From
Facultat de Quimica, Departament de Quimica Fisica,
Universitat de Barcelona, Barcelona, Spain

1. 4. 2004

Speaker
Dr. Jürgen Full
Title
Quantenchemische Rechnungen zur Photodissoziation von CpMn(CO)3
From
Martin-Luther-Universität Halle-Wittenberg,
Institut für Organische Chemie

6. 5. 2004

Speaker
Torsten Kerber
Title
Vorstellung des Diplomthemas
From
Humboldt Universität Berlin, Institut für Chemie

30. 3. 2004

Speaker
Dr. David Chatfield
Title
Theoretical and experimental study of the regioselectivity
of Michael addition reactions
From
Florida International University,
Department of Chemistry and Biochemistry

15. 3. 2004

Speaker
Dr. Sandro Jahn
Title
Transferable interatomic potentials for ionic materials
obtained from DFT calculations
From
University of Oxford, Physical and Theoretical Chemistry Laboratory

9. 3. 2004

Speaker
Dr. Gernot Katzer
Title
Wavefunctions "Seeing" the Environment:
QM/MM Embedding Containing the Environment Explicitly in the Hamiltonian
From
Humboldt Universität Berlin, Institut für Chemie

10. 7. 2003

Speaker
Dr. Bernd Meyer
Title
Structure and composition of the polar O-terminated ZnO surface
in equilibrium with oxygen and hydrogen gas phases
From
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum

25. 6. 2003

Speaker
Dr. Mikhail Vener
Title
First principles study of the environmental effects on proton dynamics
in strong hydrogen-bonded crystals: the case of H5O2+ClO4-
From
Humboldt Universität Berlin, Institut für Chemie

19. 6. 2003

Speaker
Dr. M. Verónica Ganduglia-Pirovano
Title
Stability of a partially reduced V2O5(001) surface
in thermodynamic equilibrium with an O2 environment
From
Humboldt Universität Berlin, Institut für Chemie

22. 4. 2003

Speaker
Marc Pritzsche
Title
DFT-Calculations on modell systems for V2O5-layered catalysts
regarding the mechanism for the oxidation of methanol
From
Humboldt Universität Berlin, Institut für Chemie

22. 4. 2003

Speaker
Tanya Kumanova Todorova
Title
Periodic density functional study on supported vanadium oxides:
Progress report and some results
From
Humboldt Universität Berlin, Institut für Chemie

22. 4. 2003

Speaker
Antonio Torrisi
Title
Electron spin resonance of free carriers in porous silicon
generated by surface adsorption
From
Faculty of Sciences of the University of Torino

9. 4. 2003

Speaker
Veronika Brázdová
Title
Vibrational analysis in periodic systems
From
Humboldt Universität Berlin, Institut für Chemie

27. 3. 2003

Speaker
Dr. M. Verónica Ganduglia-Pirovano
Title
On the calculation of equilibrium structures of bulk materials
From
Humboldt Universität Berlin, Institut für Chemie

13. 3. 2003

Speaker
Prof. Mariona Sodupe Roure
Title
Proton transfer processes in radical cations. Quantum chemical studies
From
Universitat Autònoma de Barcelona, Departament de Química

4. 2. 2004

Speaker
Dominik Kröner
Title
Quantum Selective Control of Molecular Chirality by Ultrashort Laser Pulses
From
Freie Universität Berlin, Institut für Chemie

24. 1. 2003, 15:00

Speaker
Dr. Gernot Katzer
Title
Electrostatic Embedding into Periodic Environments
using Point Charges and ab initio Model Potentials
From
Humboldt Universität Berlin, Institut für Chemie

17. 1. 2003, 15:00

Speaker
Dr. Mikhail Vener
Title
IR and INS spectra of the H5O2+ ion in crystal: the CPMD calculations
From
Humboldt Universität Berlin, Institut für Chemie

13. 12. 2002, 14:00

Speaker
Ville Nieminen
Title
Stability of Alkoxy Species Inside the Pores of Ferrierite
From
Abo Akademi University, Turku, Finnland

15. 10. 2002, 14:00

Speaker
Dr. Reuben Brown
Title
Reactions of the hydroxyl radical with halogenated methanes
From
Technische Universität Berlin, Institut für Chemie

14. 10. 2002, 11:00

Speaker
Dr. Jörg-Rüdiger Hill
Title
Anwendung von Kraftfeldrechnungen auf industrielle Probleme
in der Bau-Chemie und Batterie-Technologie
From
Accelrys Inc., Unterhaching

8. 10. 2002, 14:00

Speaker
Barbara Mróz
Title
Extremely Accurate Quantum Chemical Calculations
of Molecular Properties
From
University of Silesia, Department of Theoretical Chemistry, Katowice

19. 9. 2002, 15:00

Speaker
Tanya Kumanova Todorova
Title
Structure, Energy Spectra and Magnetic Properties of Polycyclic
Aromatic Hydrocarbons with Defects
From
University of Sofia, Department of Physical Chemistry

18. 9. 2002, 15:00

Speaker
Ville Nieminen
Title
Project presentation
From

19. 7. 2002, 17:15

Speaker
Dr. Meike Reinhold
Title
Nickel mediated C-F activation of aromatic systems
From

11. 7. 2002, 14:00

Speakers
Dr. Verónica Ganduglia-Pirovano and Veronika Brázdová
Title
Periodic DFT-calculations on vanadium oxide systems: A progress report
Vibrational analysis of V deposited on a-alumina: How to model an experiment
From
Institute of Chemistry, Humboldt University, Berlin

13. 5. 2002, 14:00

Speaker
Michael Bühl
Title
Molecular Dynamics of Transition-Metal Complexes:
Effects on Structures and NMR Chemical Shifts
From
MPI Mülheim

12. 5. 2002, 17:15

Speaker
Prof. Dominik Marx
Title
AFM im 'Virtuellen Labor': Von Goldclustern zu Nanodrähten
From
Ruhr-Universität Bochum

8. 5. 2002, 14:00

Speaker
Prof. James F. Haw
Title
NMR studies on carbocations in zeolites
From
Loker Hydrocarbon Research Institute and Department of Chemistry
University of Southern California

29. 4. 2002, 11:00

Speaker
Dr. Dirk Zahn
Title
Quantum Simulation of Peptide Hydrolysis
From
Swiss Center for Scientific Computing, ETHZ, Schweiz

19. 4. 2002, 14:00

Speaker
Dr. Alexander Hofmann
Title
Interactions of hydrocarbons with the pure and modified t-ZrO2(101) surface
From
Institute of Chemistry, Humboldt University, Berlin

11. 4. 2002, 14:00

Speaker
Veronika Brázdová
Title
Models of catalytically relevant vanadium oxide systems
From
Institute of Chemistry, Humboldt University, Berlin

14. 3. 2002, 14:00

Speaker
Christian Tuma
Title
Optimisation of the MP2 part for QM/MM calculations
From
Institute of Chemistry, Humboldt University, Berlin

7. 3. 2002, 14:00

Speaker
Dr. Louis A. Clark
Title
Catalysis at the Border of Quantum Chemistry and Molecular Mechanics
From
Institute of Chemistry, Humboldt University, Berlin

18. 10. 2001, 14:00

Speaker
Sindre Lillehaug
From
Bergen, Norway

27. 9. 2001, 14:00

Speaker
Dr. Hélène Duclusaud
Title
Report about HD's PhD work
From
Institut de Recherches sur la Catalyse, Villeurbanne

24. 9. 2001, 14:00

Speaker
Dr. Alessio Filippetti
Title
A first-principles pseudopotential approach to the study of magnetic perovskites and nitrides
From
Materials Research Laboratory, Santa Barbara

19. 7. 2001, 17:00

Speaker
Dr. Jean-Claude Volta
Title
Dispersion of Vanadium Species on Oxide Supports:
How to Control the Reactivity for Oxidative Dehydrogenation of Propane
From
Institut de Recherches sur la Catalyse, Villeurbanne

19. 7. 2001

Speaker
Prof. Wolf Widdra
Title
1D-Nanostrukturen: Elektronische und phononische Eigenschaften von Adsorbatketten
From
Max-Born-Institut, Berlin

5. 7. 2001

Speaker
Prof. Randall Q. Snurr
Title
Multicomponent diffusion in nanoporous materials
From
Department of Chemical Engineering, Northwestern University,
Evanston, IL, USA

4. 7. 2001

Speaker
Sonja Müller
Title
Dichtefunktionalrechnungen an Komplexen von Cr(CO)3 mit funktionalisierten Aromatengeruesten
From
Universität Bonn, Theoretische Chemie

21. 6. 2001

Speaker
Veronika Brázdová
Title
Periodic DFT calculations on V2O5 and Al2O3
From
Humboldt-Universität, Institut für Chemie
AG Quantenchemie

14. 6. 2001

Speaker
Prof. Victor Henrich
Title
Photoexcitation and Surface Reduction Effects in Chemisorption
on the Transition-Metal Sesquioxides V2O3 and a-Fe2O3
From
Yale University

7. 6. 2001

Speaker
Anne-Laure Thomas Derepas
Title
Model potential in metallic cation - (molecules)n systems
From
DSM/DRECAM/SPAM
Groupe de Chimie Théorique

31. 5. 2001

Speaker
Dr. Thorsten Klüner
Title
Ab intio calculations of electronically excited states of adsorbates
on metal surfaces: an embedded cluster approach
From
Fritz-Haber-Institut der Max-Planck Gesellschaft
Berlin

10. 5. 2001

Speaker
Prof. Annick Goursot
Title
Modelling Structures and Properties of metal cationic sites in zeolites
From
E.N.S.C.M., Montpellier

19. 4. 2001

Speaker
Xavier Rozanska
Title
Theoretical Study of Reactions Catalyzed by Acidic Zeolites
by Xavier Rozanska and Rutger A. van Santen
From
University of Technology
Eindhoven

8 3 2001

Speaker
Dr. Louis Clark
Title
Background and Preliminary Results Concerning Shape-Selective
m-Xylene Disproportionation over Zeolite Catalysts
From
AG Quantenchemie
Humboldt-Universität Berlin

1 3 2001

Speaker
Dr. Robert Berger
Title
The mirror crack'd -
Paritätsverletzende Energiedifferenzen zwischen Enantiomeren
From
Institut für Organische Chemie
Technische Universität Berlin

22 2 2001

Speaker
Dr. Sergei Vyboishchikov
Title
Vanadiumoxidkationen: Struktur und Gasphasenreaktivität gegenüber CH3CF3
From
AG Quantenchemie
Humboldt-Universität Berlin

15. 2. 2001

Speaker
Dr. Veronica Ganduglia-Pirovano (at 14.00)
Title
Interaction of Oxygen with Rh(111) and Ru(0001): From Adlayers to Surface Oxide Formation
From
Fritz-Haber-Institut der Max-Planck-Gesellschaft
Berlin-Dahlem

8. 2. 2001

Speaker
Dr. Maria Elena Grillo
Title
The Nature of the Electronic Control of Elastic Properties of Corundum and Ruthenium and Rhodium Sesquioxides
From
Fritz-Haber-Institut der Max-Planck-Gesellschaft
Berlin-Dahlem

1. 2. 2001

Speaker
Dr. Alk Dransfeld
Title
Von Alpha-Quarz bis Zeolith - Alles im NMR-SHARC-Archiv: Einführung in ein simples NMR-Datenmanagement und seine Anwendung auf die komplexe Aufgabe, ab initio ZPV-Korrekturen von NMR-chemischen Verschiebungen zu bestimmen
From
Arbeitsgruppe Quantenchemie
Institut für Chemie der Humboldt-Universität Berlin

25. 1. 2001

Speaker
Dr. Alexander Hofmann
Title
The first step in dehydrogenation of small hydrocarbons on zirconia - adsorption of hydrogen
From
Institut für Angewandte Chemie
Berlin-Adlershof

18. 12. 2000

Speaker
Dr. Uwe Richter
Title
Effektive Fragmentpotentiale - Eine auf der QM basierende MM-Näherung zur Untersuchung chemischer Phänomene in kondensierten Phasen
From
Center for Advanced Research in Biotechnology
Rockville, USA

1. 12. 2000

Speaker
Werner Györrfy
Title
Conformational Analysis of Unbranched Aliphatic Alkanes
From
Budapest, Ungarn

1. 12. 2000

Speaker
Ata Ollah Roudgar
Title
Introduction to an ab initio NPT ensemble simulation of liquid water under normal conditions
From
Max-Planck-Institut für Festkörperforschung, Stuttgart

16. 11. 2000

Speaker
Olaf Hübner
Title
Ab-initio-Untersuchungen an Fe2S
From
Institut für Chemie, Humboldt Universität, Berlin

13. 11. 2000
Speaker
Dr. Günter Klatt (at 11.00)
Title
Die Solvation der Platinmetalle erklärt
From
Computational Chemistry
University of Cape Town, Südafrika

6. 11. 2000

Speaker
Georg Rollmann
Title
Ab initio molecular-dynamics simulations of precursor molecules
From
Universität Duisburg

12. 10. 2000

Speaker
Dr. Max C. Holthausen (at 11.00)
Title
How about CBS-QB3? Features and applications of an advanced extrapolation scheme
From
Institut für Chemie, Humboldt Universität, Berlin

4. 10. 2000

Speaker
Louis A. Clark
Title
Confinement and Pore Shape Effects on Adsorption, Diffusion and Reaction in Zeolites
From

22. 8. 2000 (um 11.00)

Speaker
Jan Schöneboom
Title
Zur elektronischen Struktur cyclischer, gespannter Allene
From
Institut für Organische Chemie

Bayerische Julius-Maximilians-Universität Würzburg
13. 7. 2000

Speaker
Gerd Berghold
Title
Polarized Atomic Orbitals for Linear Scaling Methods
From
Department Parinello
Max-Planck-Institut für Festkörperforschung, Stuttgart
10. 6. 2000

Speaker
Dr. Nikos Doltsinis
Title
Car-Parrinello Molecular Dynamics Simulations of Aequous Chemical Systems
From
Cambridge University
Chemistry Laboratory
Sector of Theoretical Chemistry
15. 6. 2000

Speaker
Dr. Georg Kresse
Title
Das First-Principles-Molekulardynamik-Programm VASP (Vienna ab initio molecular dynamics package)
From
Institut fär Materialphysik
Universität Wien
8. 6. 2000

Speaker
Dr. Peter Kratzer
Title
Dissoziative Adsorption von H2- ein Testbeispiel für die Zuverlässigkeit der Voraussagen der Oberflächenchemie
From
Abteilung Theorie
Fritz-Haber-Institut der Max-Planck-Gesellschaf
19. 5. 2000

Speaker
Anatoli A. Korkin
Title
Chemical Vapor Modeling (CVD) Based On First Principles (Quantum mechanics + Kinetics + Kinetic Monte Carlo)
From
Motorola, Inc.
Advanced Systems Research Laboratory
Mesa, Arizona, U.S.A.
18. 5. 2000

Speaker
Prof. Dr. Dan Farcasiu
Title
Unconventional Interactions and Mechanisms on Strong Acid Catalysts
From
Department of Chemical and Petroleum Engineering
University of Pittsburgh
Where
Jägerstraße 10-11, room 006, 4 p.m.
Abstract
Experimental and theoretical studies of acid-base interactions have shown that the acid strength of a material is determined both by the strength of the acid sites and by their distribution. The acid strength of solids is not high enough to justify their description by mechanistic concepts applicable to strong superacids in solution, like proton transfer to C-C and C-H bonds with the formation of cations with pentacoordinated carbons. The initiation of alkane reactions at lower acid strengths is achieved by the addition of another function to the acid catalyst. Such a function is the one-electron oxidizing ability, proven to exist in sulfated metal oxides. Trifluoromethanesulfonic acid (TFMSA) is superacidic, albeit weakly so. Its first reaction with alkanes is the formation of allyl cations by oxidation. If those ions are removed from the interface, clean isomerization occurs. Otherwise, they initiate a fast reaction, in which disproportionation and cracking are more important than isomerization. The "cracking" mode is promoted by ferric ions and inhibited by cycloalkanes. Reaction features observed on zeolites and ascribed there to steric effects are found for TFMSA in the cracking mode. The relative reactivity of linear and branched alkanes on HZSM-5 is reversed for the reaction in the liquid from the reaction in the vapor phase.
8. 5. 2000

Speaker
Zbigniew Romanowski
Title
Quantum-mechanical description of adsorption and dissolution of molecular gases N2, H2, O2, and CO in the group III liquid metals: Al, Ga, In
From
High Pressure Research Center
Polish Academy of Science
Warschau, Poland
30. 3. 2000

Speaker
Vladimir Murashov
Title
Thermal conductivity of model framework materials
From
Chemistry Department
University of British Columbia
28. 3. 2000

Speaker
Jian Wang
Title
The multigrid real-space method for density-functional theory quantum chemistry calculations
10. 2. 2000

Speaker
Dr. Martin Brändle
Title
Von Clustern zu Nanoröhren: Modellierung von Vanadiumoxiden mit der DFT und Potentialfunktionen
From
Laboratorium für Anorganische Chemie
Eidgenössische Technische Hochschule Zürich
14. 1. 2000

Speaker
Dr. Esther C.E. Rosenthal
Title
Organo-Vanadiumoxide als molekulare Modellsysteme für die Katalyse
From
Insitut für Anorganische und Analytische Chemie
Technische Universität Berlin
13. 1. 2000

Speaker
Prof. Piero Ugliengo
Title
Modelling the properties of OH groups in silica and zeolites by ab initio methods
From
Dipartimento di Chimica IFM
Università di Torino