Preliminary program

List of posters

	Saturday 24.06
17^00 – 22^00	Registration
20^00 – 22^30	Welcome party
	Sunday 25.06
9^00 – 9^10	Opening
9^10 – 9^55	J. Sauer, Germany - plenary lecture “Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT calculations: Protonation of Hydrocarbons in Zeolites”
9^55 – 10^20	T. Heine, Germany “Weak Interactions with Large Impact: ^1H NMR Chemical Shift Tensors of Biphenyl and Benzene”
10^20 – 10^45	L. Zhechkov, Germany “Hydrogen Storage in Carbon Nanostructures”
10^45 – 11^10	Coffee break
11^10 – 11^55	A. Kokalj, Slovenia - plenary lecture "Computer-Aided Design of the Reaction Site: A Model Study of Methane Dehydrogenation on Rh/Cu(111)"
11^55 – 12^20	M. Gillan, UK “Using Quantum Monte Carlo Calculations to Correct Density Functional Theory for Surface Energetics”
12^20 – 12^45	M. Guillaume, Belgium “Determination of the Linear and Nonlinear Susceptibilities of Polyacetylene Fibers and Silicon Clusters using Electrostatic Interaction Schemes”
14^30 – 19^00	Excursion to Aladzha monastery and the Thracian gold treasures in the museum of Varna
	Monday 26.06
9^00 – 9^45	K. Hermann, Germany - plenary lecture "Ab initio cluster studies for X-ray absorption spectroscopy: from molecules to surfaces and bulk"
9^45 – 10^10	E. Shidlovskaya, Latvia “Cluster Embedding Method for Large Electron Systems”
10^10 – 10^35	P. Petkov, Bulgaria “Density Functional Study of the Influence of Impurity Atoms on the Structure and Properties of Small Nickel Clusters”
10^35 – 11^00	Coffee break
11^00 – 11^45	O. Castano, Spain - plenary lecture "First Principle Determination of Energetics and Structural Factors in the Triplet-Triplet Energy Transfer"
11^45 – 12^10	S. Bakalova, Bulgaria ”In Silico Screening of a New Class of Boron Pyrromethene Chromophores”
12^10 – 12^35	T. Douvropoulos, Greece “A Positive Width Function and Energy Indeterminacies in Ammonia Molecule”
16^20 – 17^05	I. Gutman, Serbia & Montenegro - plenary lecture “Graph Invariants of Importance in Chemistry
17^05 – 17^30	A. V. Arbuznikov, Germany “Hybrid Exchange-Correlation Functionals: Development of the Concept”
17^30 – 18^30	Poster session 1
	Tuesday 27.06
9^00 – 9^45	V. Vrcek, Croatia - plenary lecture “Quantum-Chemical Study of Carbocation Rearrangements Related to Sterol Biosynthesis”
9^45 – 10^10	D. Bonchev, USA “From Chemical to Biological Structure”
10^10 – 10^35	T. Dudev, Taiwan “A DFT/CDM Study of Metal-Carboxylate Interactions in Metalloproteins: Factors Governing the Maximum Number of Metal-Bound Carboxylates”
10^35 – 11^00	Coffee break
11^00 – 11^45	S. Tomic, Croatia - plenary lecture “Study of protein specificity and selectivity by computational methods”
11^45 – 12^10	E. Muratov, Ukraine “A Comparison of Methods for Modeling Quantitative Structure—Activity Relationships. Angiotensin Converting Enzyme Inhibitors”
12^10 – 12^40	Presentation of the programs of the A. von Humboldt Foundation
16^20 – 16^45	M. K. Milčić, Serbia & Montenegro “Theoretical Study of CH/p Interactions in Acetylacetonato Complexes”
16^45 – 17^10	S. D. Zarić, Serbia & Montenegro “Metal-Dependant Capacity for CH/p Interactions”
17^10 – 17^35	R. Zhurakivsky, Ukraine “Ab Initio Conformational Analysis of 2’-deoxy-6-azacytidine-Compound with wide Spectrum of Therapeutic Activities”
17^35 – 18^35	Poster session 2
20^30 – 22^30	Conference dinner
	Wednesday 28.06
9^30 – 10^15	B. Viskolcz, Hungary - plenary lecture "Thermodynamic functions of conformational changes"
10^15 – 10^40	O. Kh. Poleshchuk, Russia “Halogen and SO3 Complexes as the Object of Hyperfine Interactions and DFT Calculations”
10^40 – 11^05	A. Tadjer, Bulgaria “Electric Properties of Insoluble Monolayers - Molecular Models”
11^05 – 11^30	V. Chihaia, Romania “A Growth Mechanism for Clathrates. Combined Semiempirical Hartree-Fock and Density Functional Theory Studies”
11^30 – 11^50	Closing of the conference
12^00	Departure

Posters

POSTER SESSION 1 Monday 26.06.2006 17:30 - 18:30
№	Authors	Abstract Title
P1.	E. K. Shidlovskaya	“Cluster Embedding Equations: Direct Variational Approach Versus Theory of Pseudopotentials”
P2.	G.A.Moghani , A.R.Mirhabibi and H.Mesgarani	“Q-Conjugacy Character Tables of Some Fullerens and Chemical Molecules, An Application of Combinatorial enumeration of isomers”
P3.	M. Marinkovski, V. Meshko and L. Markovska	“Adsorption Rate Constants Estimation of Cd and Pb onto Granular Activated Carbon and Natural Zeolite with Matlab Software”
P4.	K. Dankov and M. Kamenova	“Excitation Energy Transfer Pathways in Light-Harvesting Complex Two from Higher Plants”
P5.	M. I. Kotev, P. M. Ivanov, A. Virgili and C. Estivill	“Computational (MM, MD and MDMM) Study of Bidentate Complexes of (R,R)- and Meso-α,α’-Bis(trifluoromethyl)-9,10-Anthracenedimethanol with cis-1-Amino-2-Indanol”
P6.	S. L. Dunca, M. Kulcsar, A. Silvestru and C. Sârbu	“Investigation of Separation and Identification Possibilities of Some Metal-Complexes by High Performance Thin Layer Chromatography”
P7.	M. Stefanov, Tz. Mineva and A. Goursot	“Empirically Corrected Scheme within Density Functional Theory for van der Waals Interactions in Alkanes”
P8.	C. Agache	“Intramolecular Hydrogen Bond Influence on the Molecular Conformation of the β-O-4 Lignin Model Compound. An Ab Initio Study”
P9.	M. Mracec, A. Pascariu, S. Berger and M. Mracec	“New Possible Ionic Structures in Wittig Reaction. Analysis of Stability and Rotation Bariers by the Semiempirical PM3 Method”
P10.	P. Unal Civcir	“Theoretical Models for Reactions Between Hydrogen Chloride and Protonated Alkyl Chlorides: Substitution and Elimination Mechanisms”
P11.	V. Enchev and N. Markova	“Ab Initio Study on the Tautomeric Equilibria in Water Between Monoanionic Species of 5-Fluorouracil”
P12.	V. Nikolova, S. Ilieva and B. Galabov	“A Quantitative Characterization of the Reactivity of Substituted Phenols for the Proton Transfer Reaction”
P13.	S. Angelova and V. Enchev	“Comparison of ^13C NMR Chemical Shifts of Five-Membered Heterocycles Calculated at Different Levels of Theory”
P14.	O. Hollóczki and L. Nyulászi	“Aromaticity of Hypervalent Heterocycles”
P15.	M. Taghi Baei and S. Z. Sayyed-Alangi	“Energy Surface Study of Dihalogenated Isomers of Interstellar H-C3H”
P16.	L. Jäntschi and S. Bolboaca	“Modeling the Octanol-Water Partition Coefficient of Substituted Phenols by the Use of Structure Information”
P17.	A. Ivanova, A. Tadjer and N. Gospodinova	“Influence of the Monomer Excess on the Structure and Properties of Polyaniline Oligomers"
P18.	J. Petrova, H. Zhekova, A. Tadjer, A. Ivanova and N. Gospodinova	"Theoretical Study of Structure, Energy and Optical Properties of Hydrated Polyaniline-Aniline Stacks"
P19.	H. Zhekova, A. Ivanova, A. Tadjer and N. Gospodinova	“Theoretical Study of the Medium Influence on the Protonated Emeraldine Optical Properties”
P20.	L. Ognichenko, V. Kuz'min, A. Artemenko and P. Polischuk	“New Structural Descriptors of Molecules on the Basis of Symbiosis of the Informational Field Model and Simplex Representation of Compounds”
P21.	D. Cheshmedzhieva, S. Ilieva and B. Galabov	“Alkaline Hydrolysis of N-Methylbenzamide. Theoretical Study of Water Catalysis"
P22.	E. Balabanova and Zh. Velkov	“First Principle Study on Structure of Conjugated Amides and Thioamides”
P23.	R. Bruce King, I. Silaghi-Dumitrescu and A. Lupan	“Low Symmetry Low Energy Structures of 11-Atom Bare Germanium Clusters: A Density Functional Study”
P24.	R. Bruce King, I. Silaghi-Dumitrescu and Matei-Maria Uta	“Density Functional Theory Study of Ten-Atom Germanium Clusters: Effect of Electron Count on Cluster Geometry”
P25.	R. Nathaniel, T. Mineva and K. L. Kostov	“DFT study of Adsorption of Acetylene and Ethylene on Si(100)-(2x1) Reconstructed Surface”
P26.	D. Ivanov and M. Constantinescu	“Thermal Behavior Study of the Polymaleamide on Nanoscale Structures”
P27.	H. Aleksandrov, G. Vayssilov and N. Rösch	“DF Modeling of Heterolytic Dissociation and Recombination of H2 on Zn Species of Zn,H-ZSM-5 Zeolites”
P28.	G. Madjarova, V. Paunov, A.Tadjer	“Conductivity of Covalently Functionalised Carbon Nanotubes”
P29.	J. Romanova, G. Madjarova, А. Tadjer and А. Ivanova	“Mechanism of Li-Adsorption on Pure and Doped Single-Wall Carbon Nanotubes - Theoretical Investigation”
P30.	T. Todorova, G. Madjarova, A. Tadjer and A. Ivanova	“How Topological Defects Influence the Energy Spectrum and Electron Structure of Carbon Tubes”
P31.	I. Valkova, A. Ivanova, A. Vasilev, T. Deligeorgiev and A. Tadjer	“Theoretical Investigation on the Structure of Eu(III) – Acetyl Acetone Complex"
P32.	Tz. Mihaylov, N. Trendafilova, I. Georgieva and I. Kostova	Molecular Modeling of Lanthanum Complex with Coumarin-3-Carboxylic Acid”
P33.	M. Velinova, G. Madjarova, A. Tadjer and A. Ivanova	“Interaction of Li Atoms with BN-Doping Hydrocarbons"
P34.	N. I. Petkova, R. D. Nikolova, G. N. Vayssilov	“Computational Study of Complexes of BH3 Formed During a Tandem Reduction/Acylation Reaction of Coumarin Derivative”
P35.	J. H. El-Nakat	“Determination of Bond Dissociation Energies Using Mass Spectrometry”
POSTER SESSION 2 Tuesday 27.06.2006 17:35 - 18:35
№	Authors	Abstract Title
P36.	N. T. Kochev , G.Andreev , O. Pukalov	“Prediction of Partition Coefficient LogP by Means of Fragment Based Additive Scheme Improved with Topological Descriptors”
P37.	V. B. Delchev, H. Mikosch, N. T. Kochev	“Investigation of the Intermolecular Proton Transfer in the Supersystems Adenine – Methanol/Ethanol/i-Propanol: a DFT Level Study”
P38.	Z. D. Tomić, D. Sredojević and S. D. Zarić	“Intermolecular Metal Chelate Ring-Phenyl Interactions in Square-Planar Transition Metal Complexes”
P39.	A. Ahmedova	“Quantum Chemical study on 2-substituted 1,3-indandiones as Potential Optical Sensors for Metal Ions”
P40.	S. Curteanu and F. Leon	“Genetic Algorithms and Neural Networks used in Optimization of a Polymerization Process"
P41.	V.Vrcek, M. Birus and M. Buehl	“Density Functional Study of Vanadium(V)-Hydroxamates”
P42.	G.A.Moghani and S.Naghdi	“Computing of Combinatorial Enumeration of Some Chemical Skeletons by Using the Full Non-Rigid Group ”
P43.	P. Baranek and M. Marrony	“Quantum Mechanical Study of Protonic Defects in RePO4 (Re = La, Y) and BaBO3 ( B = Zr, Ce)”
P44.	V. Careja, S. Muntean, M. Mracec, L. Sayti and Z. Simon	“Molecular Modeling of some Calcium and Magnesium Ionic Bridges”
P45.	C. Stoenoiu, L. Jäntschi and S. Bolboaca	“Computer-Based Testing in Physical Chemistry Topic”
P46.	G. Ali Moghani	“Q-Conjugacy Character Tables of Some Chemical Molecules by Wreath Product”
P47.	T. Rusu and V. Bulacovschi	“Computer Aid Molecular Design Based on Meta-heuristics Techniques”
P48.	V. Kuzmin and L. Ognichenko	“A Conception of the Molecular Informational Field”
P49.	A.Bende and S. Suhai	“Hydrogen Bonding in Urea Dimers and Adenine-Tymine DNA Base Pair: Anharmonic Effects in Intermolecular and Intramolecular H-bond Vibrations”
P50.	L. Ostopovici, M. Mracec and M. Mracec	“Agonist and Antagonist Binding Sites of a 3D-Model of the Human Muscarinic M3 Receptor”
P51.	A.Bora, E. Seclaman, L. Kurunczi and S. Funar-Timofei	“A Preliminary MTD-PLS Study for Androgen Receptor Binding of Steroid Compounds”
P52.	B.B. Koleva, Ts. Kolev and S.Y. Zareva	“The Methionyl-Containing Tripeptides Glycylglycylmethionine (H-Gly-Gly-Met-OH), Methionylglycylclycine (H-Met-Gly-Gly -OH) and Glycylmethionylglicine (H-Gly-Met-Gly -OH)– Protonation and Coordination Ability with Au(III)”
P53.	M. Taghi Baei	“Interaction Threonine to Cadmium Cation. I. Complexes the Cd^2+-(Thr)n (n=1-3): A Theoretical Study”
P54.	M. V. Zlatović, V. V. Šukalović, G. M. Roglić, Slađana V. Kostić-Rajačić, D. B. Andrić	“Ab Initio Study of Correlation of Binding Affinities and Edge-to-Face Interactions of Different Arylpiperazines in 5-HT1A Receptor”
P55.	R. Rad, M. Mracec and M. Mracec	“Conformational Analysis with Semiempirical and Ab Initio Methods for a Quinoxaline Urea Derivative, Active on the Benzodiazepine Receptor”
P56.	P. Shushkov, A. Ivanova, N. Grozev and A. Tadjer	“Mixed Insoluble Monolayers of DPPC and Hepatitis G Virus Glycoprotein E2 Fragment – a Theoretical Study"
P57.	A. Borota, M. Mracec and M. Mracec	“Conformational Analysis for Some Non-Classical Antagonists of Histamine H3 Receptor"
P58.	C. Sarbu	“Predictionof the Lipophiliti (LogP) of Bile Acids and their Derivates by Multivariate Regresion Methods”
P59.	H. Popova and A. Milchev	“Structural and Dynamical Properties of Tethered Membranes: A Monte Carlo Simulation Study”
P60.	A. Kapor, Z. Tomić, A. Deak and S. Zarić	“Non Covalent Interactions in the Crystal Packing of Isatin Derivative”
P61.	E. Deniz Calisir and S. Erkoc	"Structural, Electronic and QSAR Properties of the Cyfluthrin Molecule: A Theoretical AM1 and PM3 Treatment"
P62.	I. Beà, Martin G. Gotsev, P. M. Ivanov, C. Jaime and P. A. Kollman	"Chelate Effect in Cyclodextrin Dimers: A Computational (MD, MM/PBSA and MM/GBSA) Study"
P63.	M. G. Gotsev and P. M. Ivanov	"Large Ring Cyclodextrins. Further Support for the Preferred Conformations of CD26 in Water Solution: MD Studies on CD26 Derived Conformations of CDn (n=24, 25, 27, 28, 29)"
P64.	M. G. Gotsev, P. M. Ivanov and C. Jaime	“Search for More Efficient Host Systems: A Molecular Dynamics Study of the Conformational Dynamics and Energetics of Some Large‑Ring Cyclodextrins”
P65.	M. Atanasova, S. Ilieva and B. Galabov	“QSAR Analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines with Anticancer Activity”
P66.	I. Pajeva, C. Globisch and M. Wiese	“In Silico Identification and Characterization of p-Glycoprotein Binding Sites”
P67.	V.E. Kuzmin, A.G. Artemenko, E.N. Muratov, V.P. Lozitsky, A.S. Fedchuk, R.N. Lozytska and T.L. Gridina	“Investigation of Antiherpetic Activity Using Hierarchic QSAR system”
P68.	S. Muntean, L. Kurunczi, C. Bologa, V. Careja and Z. Simon	“Dissociation Energies In Water Solution For Saline Bonds Implied In Interactions Mediated By Peptidoglicans. Ab Initio – PCM Computations”
P69.	Z. Benkő, R. Streubel, L. Nyulászi	“Stability of Phosphinidenes – Is Any of Them Synthetically Accessible?”
P70.	M. A. Rangelov, G. N. Vayssilov, D. D. Petkov	“Catalysis by Vicinal Hydroxyl in Formylribose Ammonolysis”
P71.	M. A. Rangelov	“MolRan Program Suite”
P72.	S. Ivanov, A. Milchev	“Dynamic Behavior of Self-Assembling Complex Liquids”