
CENTRE OF MULTIFUNCTIONAL MATERIALS AND NEW PROCESSES WITH ENVIRONMENTAL IMPACT 
Course “Adsorption methods for texture analysis” 1 February 2007
14:00 Assoc. Professor Dr. Radostin Nickolov Lecture 1: Modern adsorption methods for texture investigations on disperse and porous inorganic materials. Introduction Lecture 2: Critical aspects in the methods for determination of the specific surface area of inorganic materials with different types of geometric structures. Biparametric equation of BET.
Computational Chemistry Course 1428 September 2006
PROGRAM
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 excitedstate energy surface and photodynamic
Tuesday, 19.09.2006 11:00 Prof. Claude A. Daul Lecture 1: Relativistic effects, energy levels in free metalions: multiplets, spinorbit 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, spinorbit coupling, zerofieldsplitting, magnetic susceptibility
Wednesday, 20.09.2006 11:00 Prof. Claude A. Daul Lecture 3: Modeling molecular magnetism: nonempirical calculation of HeisenbergVanVleckDirac Hamiltonian parameters, modeling spindependant (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 spinspin 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 KohnSham 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; selfconsistent 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, spinorbit coupling, ZORA; 4. Solvent effects: COSMO; 5. Firstenergy 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. Timedependent 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 dnconfigurations of TM, ESR g and Ahyperfine coupling tensors using a combination of DFT(ADF) and ligand field theory
1428 September 2006PROGRAM
Thursday, 14.09.200617:00 Dr. Adelia Aquino Lecture: Modeling of the surface of the mineral Goethite and its interactions with organic compoundsFriday, 15.09.200611:00 Prof. Hans Lischka Lecture: Nonadiabatic ab initio photodynamics: from ethylene to biologically relevant model systems 14:00 Prof. Hans Lischka Workshop: Calculation of excitedstate energy surface and photodynamic
Tuesday, 19.09.2006 11:00 Prof. Claude A. Daul Lecture 1: Relativistic effects, energy levels in free metalions: multiplets, spinorbit 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, spinorbit coupling, zerofieldsplitting, magnetic susceptibility
Wednesday, 20.09.2006 11:00 Prof. Claude A. Daul Lecture 3: Modeling molecular magnetism: nonempirical calculation of HeisenbergVanVleckDirac Hamiltonian parameters, modeling spindependant (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 spinspin coupling Thursday, 21.09.200614:00 Assoc. Prof. Georgi VayssilovLecture 1: Hybrid Quantum Mechanical / Molecular Mechanical Methods – a General Overview Lecture 2: Computational Studies of Zeolites – Methods, Models and Examples Monday, 25.09.200611:00 Assoc. Prof. M. Atanasov Lecture 1: 1. Basis of Density Functional Theory: Hohenberg and Kohn theorem and KohnSham equations; 2. Local density methods, gradient corrected methods, hybrid methods; 3. Performance and Computational considerations Tuesday, 26.09.200611:00 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; selfconsistent field (SCF) procedure; 3. Consideration of large molecules – linear scaling; 4.QM/MM; 5. Parallelization – general approach, parallelization in ADF, performance, new developments Wednesday, 27.09.200611:00 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, spinorbit coupling, ZORA; 4. Solvent effects: COSMO; 5. Firstenergy 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. Timedependent 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 dnconfigurations of TM, ESR g and Ahyperfine coupling tensors using a combination of DFT(ADF) and ligand field theory
Computational Chemistry Course1428 September 2006 PROGRAM
Thursday, 14.09.200617:00 Dr. Adelia Aquino Lecture: Modeling of the surface of the mineral Goethite and its interactions with organic compoundsFriday, 15.09.200611:00 Prof. Hans Lischka Lecture: Nonadiabatic ab initio photodynamics: from ethylene to biologically relevant model systems 14:00 Prof. Hans Lischka Workshop: Calculation of excitedstate energy surface and photodynamic
Tuesday, 19.09.2006 11:00 Prof. Claude A. Daul Lecture 1: Relativistic effects, energy levels in free metalions: multiplets, spinorbit 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, spinorbit coupling, zerofieldsplitting, magnetic susceptibility
Wednesday, 20.09.2006 11:00 Prof. Claude A. Daul Lecture 3: Modeling molecular magnetism: nonempirical calculation of HeisenbergVanVleckDirac Hamiltonian parameters, modeling spindependant (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 spinspin coupling Thursday, 21.09.200614:00 Assoc. Prof. Georgi VayssilovLecture 1: Hybrid Quantum Mechanical / Molecular Mechanical Methods – a General Overview Lecture 2: Computational Studies of Zeolites – Methods, Models and Examples Monday, 25.09.200611:00 Assoc. Prof. M. Atanasov Lecture 1: 1. Basis of Density Functional Theory: Hohenberg and Kohn theorem and KohnSham equations; 2. Local density methods, gradient corrected methods, hybrid methods; 3. Performance and Computational considerations Tuesday, 26.09.200611:00 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; selfconsistent field (SCF) procedure; 3. Consideration of large molecules – linear scaling; 4.QM/MM; 5. Parallelization – general approach, parallelization in ADF, performance, new developments Wednesday, 27.09.200611:00 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, spinorbit coupling, ZORA; 4. Solvent effects: COSMO; 5. Firstenergy 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. Timedependent 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 dnconfigurations of TM, ESR g and Ahyperfine 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 Email 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 fshells, 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), 238239, 187209  A DFT based ligand field theory: M.Atanasov, C.Daul, C.Rauzy; Structure and Bonding, 106 (2004) 97  Calculation of spinorbit 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, A1090 Vienna, Austria Tel.: +431427752757, Fax: +43142779527 Email: hans.lischka@univie.ac.at Web: http://homepage.univie.ac.at/hans.lischka1943 Born in Vienna 19611969 Chemistry study at the University of Vienna, Ph.D. advisor G. Derflinger 19721973 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 publications1. M. Pitonak and H. Lischka, Excitedstate potential energy surfaces of silaethylene: a MRCI investigation, Mol. Phys., 103 (2005) 855862 2. A. J. A. Aquino, H. Lischka and Ch. Hättig, ExcitedState Intramolecular Proton Transfer: A Survey of TDDFT and RICC2 ExcitedState Potential Energy Surfaces, J. Phys. Chem. A, 109 (2005) 32013208 3. H. Lischka, A. J. A. Aquino, M. Barbatti and M. Solimannejad, Lecture Notes in Computer Science, 3480 (2005) 10041011 4. M. Barbatti, A. J. A. Aquino and H. Lischka, A multireference configuration interaction investigation of the excitedstate 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 7hydroxy4methylcoumarin in the Gas Phase and in Solution. A Theoretical Study, J. Phys. Chem. A, 109 (2005) 1186011869 
MIHAIL ATANASOV
Institute of General and Inorganic Chemistry Bulgarian Academy of Sciences, Bl.11 1113Sofia 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, D69120, Germany Rue LouisChollet 7, CH1700 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 19841996; Associate Professor, Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, 1996continuing (permanent affiliation). Visiting Professor (20042005) and Senior Research Associate (continuing) – Department of Chemistry University of Fribourg, Chemin du Musée 9 1700 Fribourg Switzerland 01.03.200630.09.2007, Guest Professor, AnorganischChemisches 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 fshells. 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, 47184728. 2. M. Atanasov, D. Reinen, Predictive Concept for LonePair Distortions – DFT and Vibronic Model Studies of AXn(n3) Molecules and Complexes (A=N(III)to Bi(III); X=F(I) to I(I), n=36), J.Am.Chem.Soc. 2002, 124, 66936705. 3. M. Atanasov, C. Daul, H.U. Güdel, T.Wesolowski and M.Zbiri, Ground States, Excited States and MetalLigand Bonding in Rare Earth Hexachloro Complexes: a DFT Based Ligand Field Study, Inorg.Chem. 2005, 44(8), 29542963. 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, 44,50925103. 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 trismacrocyclic ligand tricopper(II) complexsyntheses, structural variation and magnetic exchange coupling pathways, Chem.Eur.J. 2006, 12, 737. 
ADELIA AQUINO
Institute for Theoretical Chemistry University of Vienna, Waehringerstrasse 17, A1090 Vienna, Austria Tel.: +431427752754, Fax: +43142779527 Email: adelia.aquino@univie.ac.at
1957  Born in BalsasMA, BRAZIL 1990 – PhD conclusion at University of Sao Paulo, SP – BRAZIL 19941997 Postdoc program at Physics Department of University California, San Diego and San Diego Super Computer Center 1999present 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), Excitedstate 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) 18621871
2. Adelia J. A. Aquino, H. Lischka and Ch. Hättig, ExcitedState Intramolecular Proton Transfer: A Survey of TDDFT and RICC2 ExcitedState Potential Energy Surfaces, J. Phys. Chem. A, 109 (2005) 32013208
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) 1012010130 4. M. Barbatti, A. J. A. Aquino and H. Lischka, A multireference configuration interaction investigation of the excitedstate 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 7hydroxy4methylcoumarin in the Gas Phase and in Solution. A Theoretical Study, J. Phys. Chem. A, 109 (2005) 1186011869 
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 email: gnv@chem.unisofia.bg
http://www.chem.unisofia.bg/depart/ochem/catalysis/GNV_2006.htm
Higher Education1994 Ph.D. in Chemistry, University of Sofia, Bulgaria 1989 M.Sc. in Chemistry; Faculty of Chemistry, University of SofiaProfessional positions
2003 Associate Professor in Organic Chemistry, Faculty of Chemistry, University of Sofia
19982000 Humboldt research fellowship, Theoretical Chemistry, Technical University of Munich
19892003 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
· Subnanosized 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 SynOriented 2OH Provides a Favorable Proton Transfer Geometry in 1,2Diol Monoester Aminolysis: Implications for the Ribosome Mechanism” Journal of the American Chemical Society, 128, 49644965 (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, 40194026 (2005). 3. G. N. Vayssilov and N. Rösch “Free and ZeoliteSupported Hexarhodium Clusters Affected by Adsorbed Light Atoms”, The Journal of Physical Chemistry B, 108, 180197 (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, 307511 (2002). 
