Conference contributions, posters and seminars

INVITED TALKS AT INTERNATIONAL CONFERENCES

1.

J. Hafner, L. Benco and Th. Demuth:
Ab-initio simulations of molecular reactions in zeolites
ESF-Workshop ``Catalysis from First Principles''
Lyon, July 5-8, 2000

2.

J. Hafner :
A quantum prespective in materials science
36th Symposium for Theoretical Chemistry
Lischau, September 10-14, 2000

3.

J. Hafner, R. Hirschl, and G. Kresse:
Chemical reactivity of Alloy Surfaces
Intern. Conference on ''Elementary Processes in Molecule-Metal Surface Interactions ''
San Juan (Puerto Rico), November 11-15, 2000

4.

J. Hafner and M. Krajcí:
Electronic structure and transport properties of icosahedral and decagonal quasicrystals
Fall Meeting 2000 of the Materials Research Society
Boston (USA) November 27 - December 1, 2000

5.

J. Hafner and M. Krajcí:
Using electronic structure calculations for optimizing quasicrystalline structures
Topical Meeting ''Structural studies of non-perfect quasicrystals'',
Boston, November 26, 2000

6.

G. Kresse:
First Principles Calculations for V$_x$O$_y$ grown on Pd(111),
Workshop, Catalysis from first principle, Lyon, 5.7.2000-9.7.2000

7.

G. Kresse:
Fast all electron ab initio molecular dynamics,
$\Psi_k$ Konferenz 2000, Schwäbisch Gm"und, 21-24.9.2000

8.

G. Kresse, Surnev, and F. Netzer:
First Principles Calculations for V$_x$O$_y$ grown on Pd(111),
GDR Metting, Lyon, 27.11.2000 - 29.11.2000

CONTRIBUTED PAPERS AND POSTERS AT INTERNATIONAL CONFERENCES

1.

A. Eichler and J. Hafner:
Catalytic Oxidation of CO by NO over Pt(100)
12th Symposium on Surface Science (3S'00),
Kananaskis Village, Alberta, Canada, 18. Mar. 2000.

2.

A. Eichler:
NO reduction on Pt
Computational Material Science - Advisory Board Meeting,
Wien, Austria, 19. May 2000.

3.

A. Eichler:
The catalytic oxidation of CO by NO over Pt(100)
8th International Conference on Theoretical aspects of Heterogeneous Catalysis (CAT2000),
La Colle sur Loup, France, 2. Jun. 2000.

4.

A. Eichler:
The NO+CO re-dox reaction on Pt(100)
Discussion Meeting on "Catalysis from first principles",
Lyon, France, 7. Jul. 2000.

5.

A. Eichler:
Adsorbate induced vacancy formation and substrate relaxation on Cr(100)
Psi-k-Network Conference Ab-initio (from electronic structure) calculation of complex processes in materials,
Schwäbisch-Gmünd, Germany, 23. Aug. 2000.

6.

A. Eichler:
The CO+NO re-dox reaction on Pt(100) studied from first principles
Workshop COST D15, "Can Theoretical Catalysis Describe Reality?",
Liverpool, UK, 1. Sep. 2000.

7.

A. Eichler, J. Hafner:
Catalytic Oxidation of CO by NO over Pt(100)
19th European Conference on Surface Science (ECOSS19),
Madrid, Spain, 8. Sep. 2000.

8.

F. Mittendorfer, J. Hafner:
Adsorption of thiophene on Ni(100)
8$^{th}$ International Conference on Theoretical Aspects of Heterogenous catalysis (CAT 2000)
La Colle sur Loup, France, 30. May 2000

9.

F. Mittendorfer, J. Hafner:
Desulfurization of thiophene/Ni(100)
Psi-k-Network Conference ``Electronic Structure Calculations for Industry and Basic Sciences'',
Schwäbisch-Gmünd,Germany, 23. Aug. 2000

10.

F. Mittendorfer, J. Hafner:
Adsorption of thiophene on Ni(100)
19th European Conference on Surface Science (ECOSS19),
Madrid,Spain, 8. Sep. 2000

11.

Th. Demuth, L. Benco, J. Hafner, and H. Toulhoat:
Adsorption of organic molecules in mordenite
12th Deutsche Zeolithe Tagung,
Munich, Germany, 1. Mar. 2000

12.

L. Benco, Th. Demuth, J. Hafner, and F. Hutschka:
Spontaneous proton transfer between O-sites in zeolites
12th Deutsche Zeolithe Tagung,
Munich, Germany, 1. Mar. 2000

13.

Th. Demuth, L. Benco, J. Hafner, and H. Toulhoat:
Adsorption of methanol and benzene in zeolites
Meeting of the British Zeolite Ass.
London, UK, 12. April 2000

14.

Th. Demuth, L. Benco, J. Hafner, and H. Toulhoat:
Adsorption of organic molecules in mordenite
Psi-k-Network Conference ``Electronic Structure Calculations for Industry and Basic Sciences'',
Schwäbisch-Gmünd,Germany, 23. Aug. 2000

15.

L. Benco, J. Hafner, D. Tunega, and H. Lischka:
Orientation of OH groups in kaolinite and dickite. Ab initio molecular dynamics study.
Psi-k-Network Conference ``Electronic Structure Calculations for Industry and Basic Sciences'',
Schwäbisch-Gmünd,Germany, 23. Aug. 2000

16.

Th. Demuth, L. Benco, J. Hafner, and H. Toulhoat:
Ab-initio study of reactions of hydrocarbons in zeolites
EUCO-CC3
Budapest, Hungary, 4. Sep 2000

17.

L. Benco, Th. Demuth, J. Hafner, F. Hutschka, and H. Toulhoat:
Adsorption of linear hydrocarbons in zeolites. A density-functional investigation.
EUCO-CC3
Budapest, Hungary, 4. Sep 2000

18.

Th. Demuth, L. Benco, J. Hafner, and H. Toulhoat:
Isomerization of n-pentene in ZSM-22
GDR Meeting
Lyon, France, 25. Nov 2000

19.

L. Benco, Th. Demuth, and J. Hafner:
Linear hydrocarbons in acid zeolite at 700K. Ab initio molecular dynamics simulation.
GDR Meeting
Lyon, France, 25. Nov 2000

20.

R. Hirschl, Y. Jeanvoine, and J. Hafner
Ab initio phase diagram of palladium-vanadium alloys
Psi-k-Network Conference Ab-initio (from electronic structure) calculation of complex processes in materials, Schwäbisch-Gmünd, Germany, 23. Aug. 2000

21.

R. Hirschl, Y. Jeanvoine, G. Kresse, and J. Hafner
Stability, electronic properties and chemical reactivity of Pd-V (111) surface alloys
19th European Conference on Surface Science (ECOSS19), Madrid, Spain, 8. Sep. 2000

22.

R. Lorenz, D. Spisák, R. Hafner, and J. Hafner
Ab initio local spindensity study of the structural and magnetic properties of La$_{1-x}$Ca$_x$MnO$_3$
International Conference on Magnetism 2000 (ICM 2000), Recife, Brazil, 7. Aug. 2000

23.

D. Spisák and J. Hafner
Complex reconstructions and interdiffusion in $\gamma$-iron films on Cu(100) - ab-initio study
International Conference on Magnetism 2000 (ICM 2000), Recife, Brazil, 7. Aug. 2000

24.

D. Spisák and J. Hafner
Complex reconstructions and interdiffusion in $\gamma$-iron films on Cu(100) - ab-initio study
Schwäbisch-Gmünd,Germany, 23. Aug. 2000

25.

D. Spisák and J. Hafner
Complex reconstructions and interdiffusion in $\gamma$-iron films on Cu(100)
Surface Crystallography (ECM 19), Nancy, France, 31. Aug. 2000

26.

V. Ledentu, D. Spisák, and J. Hafner
Structure and magnetism of Fe/Ge multilayers
Surface Crystallography (ECM 19), Nancy, France, 31. Aug. 2000

27.

K. Seifert-Lorenz, J. Hafner, G. Kresse
Atomic Networks and Clustering in Liquid Te and K-Te alloys
8th International Conference on the Structure of Non-Crystalline Materials (NCM 8), Aberystwyth, UK, 10. Aug. 2000

28.

K. Seifert-Lorenz, J. Hafner, G. Kresse
Ab-initio MD of liquid Te and telluriumrich K-Te alloys
$\Psi_k$-Network Conference Ab-initio (from electronic structure) calculation of complex processes in materials, Schwäbisch-Gmünd, Germany, 24. Aug. 2000

29.

K. Seifert-Lorenz, J. Hafner
Local order in liquid Zintl alloys
50. Jahrestagung der Österreichischen Physikalischen Gesellschaft, Graz, 28. Sept. 2000

30.

D. Hobbs, G. Kresse, and J. Hafner
Fully unconstrained noncollinear magnetism within the projector augemented wave method $\Psi -k$-Conference 2000, Schwäbisch-Gmünd,Germany, 23. Aug. 2000

31.

V. Ledentu, D. Spisák, and J. Hafner:
Structure and magnetism of Fe/Ge multilayers $\Psi -k$-Conference 2000, Schwäbisch-Gmünd,Germany, 23. Aug. 2000

32.

D. Hobbs, G. Kresse and J. Hafner:
Fully unconstrained vector-field description of noncollinear magnetism within the projector-augmented wave method
Intern. Conference ''Electronic structure of materials 2000'', Washington DC, 25.-30 Juli 2001

COLLOQUIA AND SEMINARS AT UNIVERSITIES AND RESEARCH INSTITUTES

1.

J. Hafner:
A quantum perspective in materials Science
Institut Laue-Langevin
Grenoble, June 30, 2000

2.

J. Hafner:
Local-spin-density approach to noncollinear magnetism
Laboratory for Atomic and Solid State Physics, Cornell University
Cornell, December 1st, 2000

3.

G. Kresse
First Principles Calculations for V$_x$O$_y$ grown on Pd(111),
Humboldt-Universität, Institut für Chemie, 16.06.2000

4.

G. Kresse, S. Surnev, and F. Netzer
First Principles Calculations for V$_x$O$_y$ grown on Pd(111),
Joint research project workshop: "Gas-Surface Interactions", Aggsbach Dorf, 20.10.2000-22.10.2000

5.

F. Mittendorfer
Adsorption of aromatic molecules on metallic surfaces
Science College Seminar,
Wien, Austria, 10. Jan. 2000

6.

F. Mittendorfer, J. Hafner:
Desulfurization of thiophene/Ni(100)
Center for Computational Material Science - Advisory Board Meeting,
Wien,Austria, 19. May 2000

7.

F. Mittendorfer, J. Hafner:
Hydrogenation of thiophene/Ni(100)
Joint Research Project ``Gas-surface interactions'' meeting,
Aggsbach-Dorf, Austria, 23. Oct. 2000

8.

Th. Demuth, L. Benco, J. Hafner, and H. Toulhoat:
Adsorption of organic molecules in zeolites
1st Meeting of the GdR sub group ``acid catalysis''
Wien, Austria, 28. April 2000

9.

L. Benco, Th. Demuth, J. Hafner, and F. Hutscha:
Defect structures of zeolites
1st Meeting of the GdR sub group ``acid catalysis''
Wien, Austria, 28. April 2000

10.

L. Benco, Th. Demuth, J. Hafner, and F. Hutschka:
Adsorption of n-alkanes in gmelinite
1st Meeting of the GdR sub group ``acid catalysis''
Wien, Austria, 28. April 2000

11.

Th. Demuth, L. Benco, J. Hafner:
Adsorption of organic molecules in zeolites
Center for Computational Material Science - Advisory Board Meeting,
Wien, Austria, 19. May 2000

12.

Th. Demuth, L. Benco, J. Hafner, and H. Toulhoat:
Chemisorption of propylene in mordenite
2nd Meeting of the GdR sub group ``acid catalysis''
Eindhoven, The Netherlands, 23. July 2000

13.

L. Benco, Th. Demuth, J. Hafner, and F. Hutschka:
Dynamics of hydrocarbons adsorbed in gmelinite at 700K
2nd Meeting of the GdR sub group ``acid catalysis''
Eindhoven, The Netherlands, 23. July 2000

14.

Th. Demuth, J. Hafner:
Structure, proton dynamics and acidity in zeolites
Workshop on Recent Problems in Mineral Physics
Vienna, Austria, 15. Dec. 2000

15.

L. Benco, J. Hafner, D. Tunega, and H. Lischka:
Ab initio simulations of clay minerals
Workshop on Recent Problems in Mineral Physics
Vienna, Austria, 15. Dec. 2000

16.

R. Hirschl, Y. Jeanvoine, and J. Hafner
Ab initio phase diagram of palladium-vanadium alloys
Science College Seminar, Wien, Austria, 8. May 2000

17.

R. Hirschl, Y. Jeanvoine, G. Kresse, and J. Hafner
Surface alloys of vanadium on palladium (111)
Computational Material Science - Advisory Board Meeting, Wien, Austria, 19. May 2000

18.

R. Hirschl
Molecular adsorption on PdV alloy surfaces
Joint research project ``Gas-surface interactions'' meeting, Aggsbach-Dorf, Austria, 23. Oct. 2000

19.

R. Hirschl, A. Eichler, and J. Hafner
Molecular adsorption on PdV alloy surfaces
Science College Seminar, Wien, Austria, 27. Nov. 2000

20.

R. Hirschl
Lyapunov Moden - Hydrodynamische Instabilitäten in Systemen harter Kugeln
Institut für theoretische Physik, TU-Wien, Austria, 31. May 2000

21.

R. Hafner
Magnetic structure and interlayer exchange coupling in FeCr multilayers
Computational Material Science - Advisory Board Meeting, Wien, Austria, 19. May 2000

22.

D. Spisák and J. Hafner
Complex reconstructions in $\gamma$-Fe films on Cu(100) surfaces.
Computational Material Science - Advisory Board Meeting, Wien, Austria, 19. May 2000

23.

R. Lorenz
Magnetic Perovskites
Computational Material Science - Advisory Board Meeting, Wien, Austria, 19. May 2000

24.

K. Seifert-Lorenz
Chemical Order in Molten Zintl Alloys
Computational Material Science - Advisory Board Meeting, Wien, Austria, 19. May 2000

25.

K. Seifert-Lorenz, O. Genser
Zintl-Legierungen in kristallinem und geschmolzenem Zustand
Seminar Theorie der Kondensierten Materie, Institut für Materialphysik, Universität Wien, Vienna, Austria, 26. Jan. 2000