This is the final schedule. A PDF file formatted for two-side print you might find here. Please note the first poster session shifted from June 30 to June 29 (a complete schedule for the poster sessions is here).
| 28 June |
| 8:00 - 18:00 | Arriving, registration |
| 15:00 - 18:00 | Excursion: Odesa city overview |
| 29 June |
| 8:30 - 9:30 | Registration |
| 9:30 - 9:45 | Brief foreword |
|
Morning session. Chairmen: Prof. Z.Latajka, Prof. T. van Mourik |
| 9:45 - 10:15 | Alexander Bagatur'yants "Quantum Chemistry and Materials Science" |
| 10:15 - 10:45 | Ilya Kaplan "Problems in the Computational Studies of Transition-metal Clusters with 3d Electrons. Mn2" |
| 10:45 - 11:15 | Szczepan Roszak "Theoretical Studies of Property Variations in Oligomers Precursors of Conducting Polymers" |
| 11:15 - 11:30 | Nicolay Malomuzh "To What Extent are Thermodynamic Properties of Water Argon-like?" |
| 11:30 - 12:00 | Coffee break |
| 12:00 - 12:30 | Frances Hill "Assessing the Environmental Impacts of High Nitrogen Explosives: A Computational Chemical Approach" |
| 12:30 - 13:00 | Eduard Matito "Extrapolation of the PES Using First and Second Derivatives" |
| 13:00 - 13:30 | Leonid Gorb "An ab initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Mechanism and Kinetics of Thermal Decomposition of CL-20" |
| 13:30 - 13:45 | Dmytro Babyuk "Application of Quantum Trajectories to Collinear Reactive Scattering in the Hydrogen Exchange Reaction H+ClH' = HCl + H'" |
| 13:45 - 14:45 | Lunch |
| Afternoon session. Chairman: Prof. I.Kaplan |
| 14:45 - 15:15 | Philip Hoggan "Structure Harmonics in Slater Basis Sets: Strategy and Applications for Metabolic NMR" |
| 15:15 - 15:30 | Andreas Theophilou "Minimum Principles and Asymmetry in Hartree-Fock and Density Functional Theory" |
| 15:30 - 15:45 | Vladimir Ivanov "Electronically Excited States In The Multireference State-Specific Coupled Cluster Theory" |
| 15:45 - 16:00 | Valery Virovoj "Deterministic Chaos in Oscillating Reactions with Three Component" |
| 16:00 - 16:15 | Vladyslav Cheranovskii "On the Energy Spectrum and Low-Temperature Thermodynamics of Model Ferrimagnet Having One-Dimensional Magnetic Sublattice of Spin Tube Type" |
| 16:15 - 16:30 | Vladimir Khavryuchenko "Spin Catalysis in the Process of H2S Oxidation with Quinones and Quinoid Groups on the Surface of Active Carbon: A Quantum Chemical Insight" |
| 16:30 - 17:00 | Coffee break |
| 17:00 - 19:00 | First poster session |
| 30 June |
| Morning session. Chairmen: Prof. D.Close, Prof. A.Sokalski |
| 9:00 - 9:30 | Zdzislaw Latajka "Quantum Chemical Topology Description of the Nature of Chemical Bonds and Chemical Reactions" |
| 9:30 - 10:00 | Vladimir Tsirelson "Looking for the Bonding Descriptors Based on Electron Density" |
| 10:00 - 10:30 | Oleg Shishkin "Intermolecular Interactions with Participation of π-System in Supramolecular Complexes and Molecular Crystals" |
| 10:30 - 11:00 | Konstantin Lyssenko "Bond Energy Estimation via XRD: from H-EH Interactions to Metal-Ligand Bonds" |
| 11:00 - 11:30 | Coffee break |
| 11:30 - 12:00 | Michal Cyranski "Energetic Aspects of Cyclic π-Electron Delocalization" |
| 12:00 - 12:30 | Remi Chauvin "Shaping the Key to Aromaticity" |
| 12:30 - 13:00 | Gerbert Kamalov "Crown Ethers Complexes with Chromium(VI) Compounds. Supramolecular Aspects of Structure and Reactivity" |
| 13:00 - 13:30 | Xavier Assfeld "From Simple Molecules to Biomolecules: a Hierarchy of Complexity. Some Applications on the Electron Addition on Dichalcogen Bond" |
| 13:30 - 14:30 | Lunch |
| Afternoon session. Chairman: Prof. R.Chauvin |
| 14:30 - 15:00 | Jiande Gu "Low-Energy Electron attachment to DNA fragments" |
| 15:00 - 15:30 | Tanja van Mourik "Explicit Hydration of Nucleic Acid Bases" |
| 15:30 - 16:00 | Leonid Sukhodub "Intermolecular Interactions of DNA Bases and the Bases with Water Molecules: Mass Spectrometric Studies" |
| 16:00 - 16:15 | Igor Zhiganyuk "Nature of the Positive and Negative Hydration for Single Charged Ions of Alkali Metals in Water Solutions" |
| 16:15 - 16:30 | Oleksandr Slobodyanyuk "Abnormal Shifts in Raman Spectra of Deuterated Cytidine and 6-Azacytidine: Experimental and Calculated" |
| 17:10 - 20:00 | Reception |
| 1 July |
| Morning session. Chairmen: Prof. T.Clark, Prof. J.Leszczynski |
| 9:00 - 9:30 | Alex Tropsha "Prediction of Animal Toxicity Endpoints Using a Combination of Chemical and Biological in vitro Descriptors of Molecules" |
| 9:30 - 10:00 | Vladimir Palyulin "Molecular Design of Neuroprotectors" |
| 10:00 - 10:30 | Patrick Bultinck "The Promise (or not) of Quantum Chemistry in QSAR" |
| 10:30 - 11:00 | Serge Tratch "Computer-Assisted Search for New Types of Organic Reactions: an Application of the ARGENT-1 Program" |
| 11:00 - 11:30 | Coffee break |
| 11:30 - 12:00 | Victor Kuz'min "Properties of Compounds Mixtures - Challenge for QSAR/QSPR Analysis" |
| 12:00 - 12:15 | Anatoliy Artemenko "QSAR Analysis of the Antiherpetic Activity of Macroheterocyclic Compounds and Its Structural Analogs" |
| 12:15 - 12:30 | Pavel Polishchuk "Application and Efficacy of Random Forest Method for QSAR Analysis" |
| 12:30 - 12:45 | Eugene Muratov "Trust, but Verify: Principles of Dataset Curation for Cheminformatics Research" |
| 12:45 - 13:00 | Alexey Lagunin "Creation and External Validation of QSAR Models for Cyclooxygenase/Lipoxygenase Inhibitors" |
| 13:00 - 13:15 | Alexey Zakharov "QSAR Modelling of Rodent Acute Toxicity" |
| 13:15 - 13:30 | Andriy Golub "Computer-Aided Design Of Novel Protein Kinase CK2 Inhibitors" |
| 13:30 - 14:30 | Lunch |
| Afternoon session. Chairman: Prof. V.Palyulin |
| 14:30 - 14:45 | Nina Kharchevnikova "Quantum Chemical Simulation of Metabolism, Toxicity, Carcinogenic Potency, and Biodegradation of Benzene Derivatives" |
| 14:45 - 15:15 | Tim Clark "Molecular Dynamics and Signal Transduction" |
| 15:15 - 15:45 | |
| 15:45 - 16:00 | Inta Liepina "Amyloid Formation of Two Abl-SH3 Domain Peptides" |
| 16:00 - 16:15 | Dmytro Hovorun "Comprehensive Conformational Snalysis of Canonical and Modified Nucleosides: Structure-Activity Relationship. Ab initio DFT and MP2 Study" |
| 16:15 - 16:30 | Yuri Rubin "Modeling of Electronic and Molecular Structures of M-DNA Fragments: from Monomer to Stacking Oligomers" |
| 16:30 - 17:00 | Coffee break |
| 17:00 - 19:00 | Second poster session |
| 2 July |
| Morning session. Chairmen: Prof. P.Bultinck, Prof. V.Tsirelson |
| 9:00 - 9:30 | Andrzej Sokalski "Analysis of Interactions within Catalytic Sites" |
| 9:30 - 10:00 | Frank Hagelberg "Magnetism in Novel Metallofullerenes and Ultrashort Carbon Nanotubes" |
| 10:00 - 10:30 | David Close "Problems with Delocalized Cations in Stacked Purines" |
| 10:30 - 10:45 | Pavel D'yachkov "Linear Augmented Cylindrical Wave Method for Calculating the Pristine and Chemically Modified Nanotubes" |
| 10:45 - 11:00 |
Tugba Tugsuz Arifioglu "DFT Calculations of Substituent and Solvent Effects on the Electrode Potentials of Imidazole and its Derivatives" |
| 11:00 - 11:30 | Coffee break |
| 11:30 - 12:00 | Jerzy Leszczynski "Addressing Challenges of the First Part of the 21th Century: Merging Nano- and Bio- Chemistry" |
| 12:00 - 12:15 | Mykola Turovskyj "Molecular Modelling of Supramolecular Reactions of Organic Peroxides and Onium Salts" |
| 12:15 - 12:30 | Tatyana Shubina "Theoretical Investigations of DEA-NONOate Decomposition Pathways" |
| 12:30 - 12:45 | Iryna Doroshenko "The Kinetics of Cluster Formation during the Phase Transition Gas-Liquid in Alcohols" |
| 12:45 - 13:00 | Closing remarks |
| 13:00 - 14:00 | Lunch |
| 14:30 - 17:30 | Excursion: Odesa catacombs |
Last update: June 24 2009.
