Thursday, 14.09.2006
17:00 Dr. Adelia Aquino
Lecture: Modeling of the surface of the mineral Goethite and its interactions with organic compounds

Friday, 15.09.2006
11:00 Prof. Hans Lischka
Lecture: Nonadiabatic ab initio photodynamics: from ethylene to biologically relevant model systems

14:00 Prof. Hans Lischka
Workshop: Calculation of excited-state energy surface and photodynamic

Tuesday, 19.09.2006
11:00 Prof. Claude A. Daul
Lecture 1: Relativistic effects, energy levels in free metal-ions: multiplets, spin-orbit coupling and fine structure, magnetic effects in atomic structure.
15:00 Prof. Claude A. Daul
Lecture 2: Energy levels in metal complexes: ligand field theory, spin-orbit coupling, zero-field-splitting, magnetic susceptibility

Wednesday, 20.09.2006
11:00 Prof. Claude A. Daul
Lecture 3: Modeling molecular magnetism: non-empirical calculation of Heisenberg-VanVleck-Dirac Hamiltonian parameters, modeling  spin-dependant (double) exchange
15:00 Prof. Claude A. Daul
Lecture 4: First principle calculation of the EPR spin Hamiltonian parameters including Zeeman, hyperfine, zero field splitting and electric field gradients

Thursday, 21.09.2006
11:00 Prof. Claude A. Daul
Lecture 5: First principle calculation of the NMR spin Hamiltonian parameters including nuclear Zeeman, Shielding tensor and spin-spin coupling

Thursday, 21.09.2006
14:00 Assoc. Prof. Georgi Vayssilov
Lecture 1: Hybrid Quantum Mechanical / Molecular Mechanical Methods – a General Overview

Lecture 2: Computational Studies of Zeolites – Methods, Models and Examples

Monday, 25.09.2006
11:00 Assoc. Prof. M. Atanasov
Lecture 1: 1. Basis of Density Functional Theory: Hohenberg and Kohn theorem and Kohn-Sham equations; 2. Local density methods, gradient corrected methods, hybrid methods; 3. Performance and Computational considerations

Tuesday, 26.09.2006
11:00 Assoc. Prof. M. Atanasov
Lecture 2:  1. The ADF program, numerical integration, basis sets, frozen core approximation; 2. Symmetry considerations, Coulomb potential via charge density fitting – numerical integration and density fitting; self-consistent field (SCF) procedure; 3. Consideration of large molecules – linear scaling; 4.QM/MM; 5. Parallelization – general approach, parallelization in ADF, performance, new developments

Wednesday, 27.09.2006
11:00 Assoc. Prof. M. Atanasov
Lecture 3: Functionality of ADF. 1. Electronic structure and bonding analysis – fragment approach; bond energy analysis; atomic charges; 2. Exchange correlation (XC) functionals; 3. Relativistic effects: Pauli formalism, spin-orbit coupling, ZORA; 4. Solvent effects: COSMO; 5. First-energy derivatives: geometry optimization, transition states, reaction path as a linear transit; intrinsic reaction coordinate (IRC); second derivatives: frequencies and IR spectra

Thursday, 28.09.2006
11:00 Assoc. Prof. M. Atanasov
Lecture 4: 1. Electromagnetic properties:  NMR chemical shifts and ESR; 2. Time-dependent DFT: linear response properties: excitation energies and oscillator strengths; 3. Modeling properties of transition metal complexes using the DFT based ligand field method: electronic spectra due to multiplet splittings of dn-configurations of TM, ESR g- and A-hyperfine coupling tensors using a combination of DFT(ADF) and ligand field theory

CLAUDE A. DAUL

Département de Chimie de l’Université de Fribourg
9, Chemin du Musée, 1700 Fribourg, Suisse
tel ++41 26 3008741 fax ++41 26 3009738
E-mail Claude.Daul@unifr.ch

date of birth: April 2nd 1945 (Neuwiller, France)
nationality: French
personal address: 45, route du Moulin, 1782 Belfaux, Suisse
Diploma: Chemistry, Technical High School of state Zurich (1967)
Ph. D. University of Fribourg/Switzerland (1974)
Degree in Quantum Chemistry from the Uppsala summer school (1974)
Habilitation in theoretical chemistry at the University of Fribourg (1983)

Career: since 1977 Chef de Travaux University of Fribourg and Lecturer at various swiss Universities since 1992 Professor for Computational Chemistry at the Universities of Fribourg and Lausa
nne about 150 papers in referred journals
Teaching: Practical tutorials: General chemistry for freshman students, Analytical chemistry for advanced students, Research seminars, Workshops in computational chemistry

Lectures: Electronic structure of coordination compounds, Ligandfield theory, Computational chemistry, Numerical methods for chemists, Chemometrics and data analysis, Magnetic resonance, Molecular mechanics and structural energy minimization, Magnetic properties of coordination compounds, Applied group theory for chemists, General chemistry for biologists and medical students, Theory of solids and surfaces, Orbital interaction in coordination chemistry, Density Functional Theory, Quantum Chemistry

Research: Molecular Modelling, Electrochemical Modelling, Electronic structure calculation and calculation of the properties of molecules with open d- and f-shells, Calculation of the chemical reactivity, Molecular dynamics calculation, Modelling of diferroic materials, Density Matrix Renormalisation Groups, Calculation of NLO properties.

Three relevant publications of the last 5 years
- DFT calculations of molecular magnetic properties of coordination compounds: I. Ciofini, C. Daul; Coordination Chemistry Reviews (2003), 238-239, 187-209
- A DFT based ligand field theory: M.Atanasov, C.Daul, C.Rauzy; Structure and Bonding, 106 (2004) 97
- Calculation of spin-orbit coupling within the LFDFT: applications to [NiX4]2− (X = F, Cl, Br, I): Mihail Atanasov, Cédrick Rauzy, Pio Bättig, Claude Daul; Inter. J. Quant. Chem. 102 (2005) 119.

HANS LISCHKA

Institute for Theoretical Chemistry
University of Vienna, Waehringerstrasse 17, A-1090 Vienna, Austria
Tel.: +43-1-4277-52757, Fax: +43-1-4277-9527
E-mail: hans.lischka@univie.ac.at
Web:  http://homepage.univie.ac.at/hans.lischka

1943 Born in Vienna
1961-1969 Chemistry study at the University of Vienna, Ph.D. advisor G. Derflinger
1972-1973 Postdoc with W. Kutzelnigg, Karlsruhe
1976 Habilitation

Carrier:1980 Visiting Professor with I. Shavitt at The Ohio State University
1980 Professor of Theoretical Chemistry at the University of Vienna
1990, 1993, 1996, 1999, 2001 and 2002 Visiting Scientist at the Argonne National Laboratory
1992 - 1996 Director of the Institute of Theoretical Chemistry and Radiation Chemistry
Research interests: Multireference configuration interaction methods based on the COLUMBUS program system, excited states, computational photodynamics, solvent effects, modeling of adsorption processes in soils

Selected publications
1. M. Pitonak and H. Lischka, Excited-state potential energy surfaces of silaethylene: a MRCI investigation, Mol. Phys., 103 (2005) 855-862
2. A. J. A. Aquino, H. Lischka and Ch. Hättig, Excited-State Intramolecular Proton Transfer: A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces, J. Phys. Chem. A, 109 (2005) 3201-3208
3. H. Lischka, A. J. A. Aquino, M. Barbatti and M. Solimannejad, Lecture Notes in Computer Science, 3480 (2005) 1004-1011
4. M. Barbatti, A. J. A. Aquino and H. Lischka, A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene C2H3F, J. Phys. Chem. A, 109, 5186 (2005)
5. I. Georgieva, N. Trendafilova, A. Aquino and H. Lischka, Excited State Properties of 7-hydroxy-4-methylcoumarin in the Gas Phase and in Solution. A Theoretical Study, J. Phys. Chem. A, 109 (2005) 11860-11869

MIHAIL ATANASOV

Institute of General and Inorganic Chemistry
Bulgarian Academy of Sciences, Bl.11
1113-Sofia Bulgaria

Date of birth: May 14th 1953 (Sofia, Bulgaria)
personal address: Bul.Zarigradsko Schosse Nr 83 A, Bl.107, Bulgaria(permanent)
Im Neuenheimer Feld 370, Haus 2, Wng.66, D-69120, Germany
Rue Louis-Chollet 7, CH-1700 Fribourg, Switzerland

Diploma: University of Sofia, Department of Chemistry , 1977,
Diploma Chemist
PhD Institute of General and Inorganic Chemistry -
Bulgarian Academy of Sciences, Sofia, Bulgaria (1984)
Habilitation in Theoretical Chemistry - Sofia, Bulgaria (1996)

Career: Research Associate, Institute of General and Inorganic Chemistry,
Bulgarian Academy of Sciences 1984-1996;
Associate Professor, Institute of General and Inorganic Chemistry,
Bulgarian Academy of Sciences, Sofia, 1996-continuing (permanent affiliation).
Visiting Professor (2004-2005) and Senior Research Associate (continuing) –
Department of Chemistry University of Fribourg, Chemin du Musée 9
1700 Fribourg Switzerland
01.03.2006-30.09.2007, Guest Professor, Anorganisch-Chemisches Institut,
University of Heidelberg, Germany (Group of Prof. P.Comba)

Teaching: Ligand Field Theory, Density Functional Theory, Molecular Modelling,
Coordination Chemistry

Research: Theoretical calculations on the Electronic and Geometrical Structure and Spectroscopic and Magnetic Properties of  Transition Metal Complexes with open d- and f-shells. Theoretical Modeling on Organic and Inorganic Compounds for Applications in Molecular Electronics and Single Molecular Magnets, Reactivity of Molecular and Solid State
Transition  Metal Compounds.

Five relevant publications of the last 5 years:
1. M. Atanasov, J.-L.Barras, L. Benco and C. Daul, Electronic Structure, Chemical Bonding and Vibronic Coupling in Mn(IV)/Mn(III) Mixed Valent LixMn2O4 Spinels and their Effect on the Dynamics of Intercalated Li: a Cluster Study using DFT, J.Am.Chem.Soc., 2000,122, 4718-4728.
2. M. Atanasov, D. Reinen, Predictive Concept for Lone-Pair Distortions – DFT and Vibronic Model Studies of AXn-(n-3)  Molecules and Complexes (A=N(III)to Bi(III); X=F(-I) to I(-I), n=3-6), J.Am.Chem.Soc. 2002, 124, 6693-6705.
3. M. Atanasov, C. Daul, H.U. Güdel, T.Wesolowski and M.Zbiri, Ground States, Excited States and Metal-Ligand Bonding in Rare Earth Hexachloro Complexes: a DFT Based Ligand Field Study, Inorg.Chem. 2005, 44(8), 2954-2963.
4. M. Atanasov and D. Reinen, The Stability and Eventual Lone Pair Distortion of the Hexahalide Complexes and Molecules of the Fifth to Eight Main Group Elements with one Lone Pair, as Isolated Entities and in Oligomeric Clusters – A Vibronic Coupling and DFT Study, Inorganic Chemistry, 2005, 44,5092-5103.
5. M. Atanasov, P.Comba, Y.D. Lampeka, G. Linti, T. Malcherek, R. Miletich, A.I. Prikhod’ko and H. Pritzkow, Encapsulation of cyanometalates by a tris-macrocyclic ligand tricopper(II) complex-syntheses, structural variation and magnetic exchange coupling pathways, Chem.Eur.J. 2006, 12, 737.

ADELIA AQUINO

Institute for Theoretical Chemistry
University of Vienna, Waehringerstrasse 17, A-1090 Vienna, Austria
Tel.: +43-1-4277-52754, Fax: +43-1-4277-9527
E-mail: adelia.aquino@univie.ac.at

1957 - Born in Balsas-MA, BRAZIL
1990 – PhD conclusion at University of Sao Paulo, SP – BRAZIL                     1994-1997 Post-doc program at Physics Department of University California, San Diego and San Diego Super Computer Center
1999-present -Visiting researcher in a joint proposal between the University of Natural Resources and Applied Life Sciences, Vienna, the University of Vienna and the Austrian Research Center, Seibersdorf

Research interests: Quantum chemical investigations on the interaction between clay minerals and organic compounds (pesticides, humic substances), Excited-state proton transfer

Selected publications
1. Adelia J.A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek and Hans Lischka."Solvent effects on hydrogen bonds - A theoretical study" J. Phys. Chem., 106 (2002) 1862-1871

2. Adelia J. A. Aquino, H. Lischka and Ch. Hättig, Excited-State Intramolecular Proton Transfer: A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces, J. Phys. Chem. A, 109 (2005) 3201-3208

3. Adelia J.A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek and Hans Lischka “Modeling catalytic effects of clay mineral surfaces on peptide bond formation” J. Phys. Chem. B 108 (2004) 10120-10130

4. M. Barbatti, A. J. A. Aquino and H. Lischka, A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene C2H3F, J. Phys. Chem. A, 109, 5186 (2005)

5. I. Georgieva, N. Trendafilova, A. Aquino and H. Lischka, Excited State Properties of 7-hydroxy-4-methylcoumarin in the Gas Phase and in Solution. A Theoretical Study, J. Phys. Chem. A, 109 (2005) 11860-11869

Georgi N. Vayssilov

Faculty of Chemistry, University of Sofia,
1, J. Bouchier blvd, 1126 Sofia, Bulgaria
fax + 359 2 962 5438; tel. + 359 2 8161 338
e-mail: gnv@chem.uni-sofia.bg

http://www.chem.uni-sofia.bg/depart/ochem/catalysis/GNV_2006.htm

Higher Education

1994                     Ph.D. in Chemistry, University of Sofia, Bulgaria
1989                     M.Sc. in Chemistry; Faculty of Chemistry, University of Sofia

Professional positions

2003-           Associate Professor in Organic Chemistry, Faculty of Chemistry, University of Sofia

1998-2000    Humboldt research fellowship, Theoretical Chemistry, Technical University of Munich

1989-2003    Assistant Professor, Faculty of Chemistry, University of Sofia

2004-           Head of the Laboratory of Organic Catalysis and Chromatography, Faculty of Chemistry

2004-           Scientific Secretary, Faculty of Chemistry, University of Sofia

Teaching

Organic Chemistry I for Undergraduate student

Zeolites and microporous materials for Graduate student

Hybrid QM/MM computational methods for Graduate student

Research interests

· Computational modeling of zeolites and microporous materials at quantum mechanics and molecular mechanics levels

· Theoretical simulation of the adsorption, spectral properties, and catalytic transformation of gases, organic molecules or intermediates in cation exchanged zeolites

· Structure, characterization, and mechanism of catalytic reactions on molecular sieves containing framework transition metal ions

· Sub-nanosized transition metal particles on support and in gas phase

· Immobilization of organic molecules and complexes in zeolites and mesoporous materials for advanced applications

Scientific publication and presentations

46 papers and review articles

4 chapters in books

Guest editor of a special issue of the International Journal of Quantum Chemistry

Selected publications

1. Miroslav A. Rangelov, Georgi N. Vayssilov, Vihra M. Yomtova and Dimiter D. Petkov
“The Syn-Oriented 2-OH Provides a Favorable Proton Transfer Geometry in 1,2-Diol Monoester Aminolysis: Implications for the Ribosome Mechanism” Journal of the American Chemical Society, 128, 4964-4965 (2006).
2. G. N. Vayssilov and N. Rösch
“Reverse Hydrogen Spillover in Supported Subnanosize Clusters of the Metals of Groups 8 to 11. A Computational Model Study”, Phys. Chem. Chem. Phys., 7, 4019-4026 (2005).
3. G. N. Vayssilov and N. Rösch
“Free and Zeolite-Supported Hexarhodium Clusters Affected by Adsorbed Light Atoms”, The Journal of Physical Chemistry B, 108, 180-197 (2004).
4. V. A. Nasluzov, E. A. Ivanova, A. M. Shor, G. N. Vayssilov, U. Birkenheuer, and N. Rösch
“Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method”, The Journal of Physical Chemistry B, 107, 2228 – 2241 (2003).
5. G. N. Vayssilov, B. C. Gates, and Notker Rösch
“Oxidation of Supported Rhodium Clusters from Surface Hydroxyl Groups of the Support” ,Angewandte Chemie, Int. Edition, 42, 1391 - 1394 (2003).
6. Konstantin I. Hadjiivanov and Georgi N. Vayssilov
"Characterization of Oxide Surfaces and Zeolites by Carbon Monoxide as an IR Probe Molecule", Advances in Catalysis, 47, 307-511 (2002).