Second Symposium
2-4 July 2007, Kyiv, Ukraine
Duration of a lecture: 30 min including discussion.
| Authors | Affiliations | Title |
|---|---|---|
| Xavier Assfeld, Delphine Bas, Pierre-Francois Loos | Chimie et Biochimie Th.oriques, UMR CNRS-UHP 7565, Nancy-Universit., BP 239, 54506 Vandoeuvre-l.s-Nancy Cedex, France | Enhancements of the Hybrid LSCF/MM method and its Applications to Biochemical problems |
| Lyssenko K.A., Antipin M.Yu. | A.N. Nesmeyanov Institute of Organoelement Compounds RAS 119991, Vavilov Str., 29, Moscow, Russia | Energetic crystallography: New approaches and results |
| J.V. Burda and Z. Futera | Department of Chemical Physics and Optics, Charles University 121 16 Prague 2,Czech Republic | Computational study on aquation of ruthenium(II) complexes and their interactions with DNA bases |
| Philip E. Hoggan | LASMEA, UMR 6602 CNRS. University Blaise Pascal, 24 ave. des Landais, 63177 Aubiere Cedex, France | Exponential type orbital package: strategy and applications for NMR |
| Ilya Kaplan | Instituto de Investigaciones en Materiales, Universidad Nacional Autonomo de Mexico, Apdo. Postal 70-360, 04510 Mexico, D.F. Mexico | Principal impossibility of the developed DFT approaches to describe the spin and space degenerate states |
| Jacek Karwowski | Instytut Fizyki, Uniwersytet Mikolaja Kopernika, Grudziadska 5, PL-87-100 Torun, Poland | Quasi-exactly solvable models of atoms and molecules |
| Zdzislaw Latajka | Faculty of Chemistry, University of Wroclaw, F.Joliot-Curie 14, 50-383 Wroclaw, Poland | Nature of chemical bonds in molecular systems containing rare gas atoms |
| Jerzy Leszczynski | Computational Center for Molecular Structures and Interactions, Jackson State University, Jackson, MS 39217-0510, USA | Beyond the Ground State: Excited State Properties of DNA Components |
| Michel Mons | Laboratoire Francis Perrin (URA CEA CNRS 2453), Service des Photons, Atomes et Molecules, CEA Saclay, Bat. 522, 91191 Gif-sur-Yvette Cedex, France | Biomolecules in the gas phase: why experimentalists do need theory? |
| Tanja van Mourik | School of Chemistry, University of St Andrews, St Andrews, United Kingdom | DFT vs. MP2: which method gives the correct tyrosine-glycine structure? |
| Peter Politzer | Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA | Significance and applications of local ionization energies |
| Oleg Prezhdo | University of Washington, Seattle, USA | Dynamics on the nanoscale: Time-domain ab initio studies of carbon nanotubes, quantum dots, and molecule-semiconductor interfaces |
| M.T.C. Martins Costa, S. Chalmet, A. Mansergas, J.M. Anglada and M.F. Ruiz-Lopez | SRSMC, Nancy-University, BP 239, 54506 Vandoeuvre-les-Nancy, France; Theoretical and Computational Chemistry Group, IIQAB.CSIC. c/ Jordi Girona 18, E-08034 Barcelona, Spain | Theoretical study of the structure of HOn and H2On species in water |
| Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski | STC "Institute for Single Crystals", National Academy of Science of Ukraine, 60 Lenina ave., Kharkiv 61001, Ukraine; Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, P.O. Box 17910, 1325 Lynch Street, Jackson, MS 39217, USA; Department of Molecular Biophysics, Institute of Molecular Biology and Genetics, National Academy of Science of Ukraine, 150 Zabolotnogo str., Kyiv 03143, Ukraine; Ukrainian-American Laboratory of Computational Chemistry, Kharkiv, Ukraine, Jackson, MS, USA | Structure and intramolecular hydrogen bonding in canonical 2'-deoxyribonucleotides |
| W.Andrzej Sokalski and Edyta Dyguda-Kazimierowich | Molecular Modeling and Quantum Chemistry Laboratory, Wroclaw University of Technology, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland | Exploring physical nature of intermolecular interactions in biomolecules |
| Miquel Sola, Jordi Poater and F. Matthias Bickelhaupt | Institut de Quimica Computacional and Departament de Quimica, Universitat de Girona, Campus Montilivi, E-17071 Girona, Catalonia, Spain; Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands | Is the H...H interaction in phenathrene responsible for its higher stability as compared to anthracene? |
| Jiri Sponer | Institute of Biophysics, Academy of Sciences of the Czech Republic, Kralovopolska 135, 61265 Brno, Czech Republic | Molecular Dynamics simulations as a unique tool to study functional RNAs |
| Szczepan Roszak and Pawel Wielgus | Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw, Poland | Structural and thermodynamic properties of microclusters - precursors of germanium/carbon and germanium/silicon nanomaterials |
| Daniel Tunega | Institute for Theoretical Chemistry, University of Vienna, Wahringerstrasse 17, A-1090 Vienna, Austria; Institute of Soil Research, University of Natural Resources and Applied Life Sciences, Vienna, Peter-Jordan-Strasse 82b, A-1190 Vienna, Austria | Structural, spectroscopic and magnetic properties of MeOOH minerals (Me=Al, Mn, Fe) |
| J. Urban, P. Mach, P. Papp and V. Staemmler | Faculty of Mathematics, Physics and Informatics, Comenius University, Bratislava, Slovakia; Lehrstuhl fur Theoretische Chemie, Ruhr-Universitat Bochum, Bochum, Germany | Temporary Negative Ions - Application of Theory to Biological Molecules |
| Igor Zilberberg | Boreskov Institute of Catalysis, Novosibirsk 630090, Russian Federation | Paired orbitals for different spins equations |
Lectures in total: 21
Duration of a report: 15 min including discussion.
| Authors | Affiliations | Title | Page |
|---|---|---|---|
| A.G. Artemenko, N.Ya.Golovenko, V.E. Kuz'min, E.N. Muratov, D.V.Bondarover | A.V.Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine, 86 Lustdorfskaya doroga, Odessa 65080, Ukraine; Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi, USA; I. I. Mechnikov National University, Dvorianskaya 2, Odessa 65026, Ukraine | Analysis of the biological activity of 1,4-benzodiazepine derivatives by means of HIT QSAR System | 30 |
| Dmytro Babyuk and Robert E.Wyatt | Chernivtsy National University, Ukraine; University of Texas at Austin, USA | Application of Quantum Trajectory Method for Multidimensional Reactive Scattering | 25 |
| V.O.Cheranovskii, E.V.Ezerskaya | Kharkov National University 61077, Kharkov, Ukraine | Magnetic structure and low-temperature thermodynamics of transition metal compounds with magnetic sublatice of ladder type | 27 |
| V.Khavryuchenko, O. Khavryuchenko, Yu.Tarasenko, V.Strelko | Institute for Sorption and Endoecology , National Academy of Sciences of Ukraine, Gen. Naumova str.13, 03680 Kiev, Ukraine; Kiev Taras Shevchenko National University, Chemical Faculty, Inorganic Chemistry Department, Volodymyrska str. 64, Kiev, Ukraine | Electron and spin states of conjugated carbon | 32 |
| V.E. Kuz'min, A.G. Artemenko, E.N. Muratov, L.N. Ognichenko, A.V. Liahovskiy | A.V.Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine, 86 Lustdorfskaya doroga, Odessa 65080, Ukraine; Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi, USA | The comparative analysis of efficacy of hierarchical informational technology for quantitative structure-activity relationships (HIT QSAR) | 106 |
| A. V. Luzanov, O. A. Zhikol | SSI "Institute for Single Crystals" National Academy of Sciences of Ukraine, 61001 Kharkiv, 60 Lenin ave.; Ukrainian-American Laboratory for Computational Chemistry, Kharkiv, Ukraine - Jackson, USA | Analyzing Molecular Excited States within Time-Dependent Density Functional Theory | 26 |
| A. B. Rozhenko, W. W. Schoeller, U. Manthe | Institute of Organic Chemistry of the National Academy of Sciences, Murmans.ka str. 5, 02094 Kyiv, Ukraine; Fakultat fur Chemie der Universit.t Bielefeld, Postfach 10 01 31, 33501 Bielefeld, Germany | RI-DFT and RI-MP2 calculations in supramolecular chemistry: stabilities of host-guest complexes | 31 |
| I.N. Yakovkin and N.V. Petrova | Institute of Physics, National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev, 03028, Ukraine | Microscopic model of CO oxidation on Pt(111) | 33 |
| Yevtushenko O., Gromov L., Kouts V. | Institute of Pharmacology and Toxicology AMS of Ukraine, Eugene Potie str., 14, Kyiv 03057, Ukraine; Institute for Sorption and Endoecology Problems NAS of Ukraine Gen. Naumov Str., 13, Kyiv 03164, Ukraine | Quantum study of antiepileptic drugs and chemoconvulsants interaction with "key" amino acids sequences of GABAA receptor | 28 |
Brief reports in total: 9
First poster session (2nd July, 16:30 - 17:30): pp. 24-26, 34-57
Second poster session (3rd July, 18:00 - 19:00): pp. 28, 30-32, 106, 58-79
Third poster session (4th July, 9:00 - 10:00): pp. 27, 33, 80-103
| Authors | Affiliations | Title | Page |
|---|---|---|---|
| Delphine Bas and Xavier Assfeld | Equipes de Chimie et Biochimie Theoriques, UMR 7565 - CNRS, University Henri Poincare, Nancy I, BP239, 54506 Vandouevre-les-Nancy Cedex, France | Theoretical study of a potential Diels-Alderase: The macrophomate synthase | 57 |
| Bataev V.A., Bokarev S.I., Bokareva O.S., Rastoltseva E.V., Godunov I.A. | Chemistry Department Moscow State University, 119992, Moscow, Russia | Extrapolation techniques for determination of the relative energies of conformers and barriers to conformational transitions | 38 |
| Bokarev S.I., Bataev V.A., Godunov I.A. | Chemistry Department, Moscow State University, 119992 Moscow Russia | Comparison of various perturbation theory quantum-chemical methods on example of XYCO (X,Y=H,F,Cl) molecules in lowest excited electronic states | 99 |
| Bokareva O.S., Bataev V.A., Pupyshev V.I., Godunov I.A. | Chemistry Department, Moscow State University, 119992 Moscow Russia | Structure and conformational dynamics of acrolein molecule in the ground and lowest 1,3(n,pi*) excited electronic states | 100 |
| I.Boldeskul, L.Sukhodub, V.Khavryuchenko | Institute of Applied Physics, National Academy of Sciences of Ukraine, 040034 Sumy, 58 Petropavlovskaya st; Institute of Sorption and Ecology Problems, National Academy of Sciences of Ukraine.03164 Kiev, 13 Generala Naumova st. | Quantum chemical modelling, IR- and mass-spectrometry of ionic clusters based on biomedical calcium phpsphates | 70 |
| Vladimir I. Bolshakov, Vladimir V. Rossikhin, Eugene O. Voronkov, Sergiy I. Okovytyy, and Jerzy Leszczynski | Pridneprovs'ka State Academy of Civil Engineering and Architecture, 49635, Ukraine; Dnepropetrovsk National Technical University, Dnepropetrovsk, 49010, Ukraine; Dnepropetrovsk National University, Dnepropetrovsk, 49050, Ukraine; Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, Jackson, Mississippi 39217 | Modified 6-31G## basis set in DFT calculations of NMR spin-spin coupling constants | 40 |
| O.I. Chobal, I.M. Rizak and V.M. Rizak | Dnipropetrovsk National University, Dnipropetrovs'k, Ukraine; Uzhgorod National University, Uzhgorod, Ukraine | Quantum-chemical investigation of the nature of phase transition in the Sn2P2S6 ferroelectrics | 84 |
| Dmitruk A.F., Rybachenko V.I.,. Chotii C.Yu., Ilkevych N.S., Zarechnaya ï.í. | L.M. Litvinenko Institute of Physical Organic and Coal Chemistry NASU | An ab initio Study of Tautomeric Isomerism of Gossypol | 49 |
| A.F. Dmitruk, O.M. Zarechnaja, I.V. Efimova, A.I. Pomeshchenko, I.A. Opeida | L.M. Litvinenko Institute of physical-organic and coal chemistry NAS of Ukraine, Donetsk | Investigation of reactions of superoxide anion (O2-) with alkyl bromides using nonempirical methods | 51 |
| I. V. Fedyanin, M. Yu. Antipin, K. A. Lyssenko | A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991 Vaviova st. 28, Moscow, Russian Federation | The nature of intermolecular interactions in crystals of polynitro compounds | 80 |
| S.I.Fesenko, V.N.Glushkov | Dept. of Physics, Dnepropetrovsk National University, Ukraine | Potential energy curves and atomization energies from density functional theory with a local parameterized potential | 39 |
| Herbert A. Fruchtl, Tanja van Mourik, Chris J. Pickard and J. Derek Woollins | School of Chemistry, University of St Andrews, North Haugh, St. Andrews, Fife, KY16 9ST, Scotland, UK; School of Physics and Astronomy, University of St Andrews, North Haugh, St. Andrews, Fife, KY16 9SS, Scotland, UK | The structure of (SCN)x. Clues from NMR parameters determined with Density Functional Theory | 53 |
| V.F.Galat | Institute for Physical Organic and Coal Chemistry, R.Luxemburg str. 70, 83114 Donetsk, Ukraine | FastNMR: A High Performance NMR Simulation Tool | 43 |
| A.G. Grebenyuk | A.A. Chuiko Institute of Surface Chemistry of National Academy of Sciences, Gen. Naumov Street 17, 03164 Kyiv, Ukraine | Intermolecular interactions and stability of the nanoparticles of inorganic compounds with chain structure: quantum chemical study | 96 |
| V.N.Glushkov | Dept. of Physics, Dnepropetrovsk National University, Ukraine | The second-order Kohn-Sham perturbation theory for excited states | 42 |
| A. M. Golius, K. V. Miroshnychenko, A. V. Shestopalova | Karazin Kharkiv National University, 4 Svoboda Sq., Kharkiv, 61077, Ukraine; Usikov Institute of Radiophysics and Electronics of National Academy of Sciences of Ukraine, 12 Ak. Proskura Str., Kharkiv, 61085, Ukraine | Computer simulation of interaction of actinocin derivative with DNA fragments of different sequence | 65 |
| L.G. Il'chenko, T.V.Goraychuk and V. V.Lobanov | Institute of Surface Chemistry NAS of Ukraine, Generala Naumova Street 17, Kiev 03164, Ukraine | Contribution of the atomic structure of a surface to the interaction potential with the quantum size metal film in an external electric field | 93 |
| Irgibaeva I. S., Aldongarov A. A., Barashkov N.N. | L. N. Gumilyov Eurasian National University, Astana, Kazakhstan; Micro Tracers, Inc, San Francisco, CA | Calculated spectral properties of Perylene Orange, Perylene Red and their complex with sodium azide | 102 |
| M.V. Karachevtsev, O.S. Lytvyn, V.S. Leontiev, S.G. Stepanian and V.A Karachevtsev | B.I.Verkin Institute for Low Temperature Physics and Engineering, Kharkov, 61103, Ukraine; V. Lashkaryov Institute of Semiconductor Physics, Kyiv, 03028, Ukraine | AFM study and computer modeling of DNA-wrapped carbon nanotube | 68 |
| V.N. Kaurkovska | A.A. Chuiko Institute of Surface Chemistry of National Academy of Sciences, Gen. Naumov Street 17, 03164 Kyiv, Ukraine | The favorable mechanisms of interactions between benzoic acid and ethanol or methanol on a surface of vanadium dioxide | 94 |
| Olga Kazakova, Irina Laguta, Oksana Stavinskaya, Pavlo Kuzema | A.A. Chuiko Institute of Surface Chemistry of National Academy of Sciences, Gen. Naumov Street 17, 03164 Kyiv, Ukraine | Ascorbic acid stabilization on the silica surface: experimental and theoretical study | 88 |
| Volodymyr D. Khavryutchenko, Oleksiy V. Khavryuchenko and Vladyslav V. Lisnyak | Institute for Sorption and Problems of Endoecology, National Academy of Sciences of Ukraine, Gen. Naumova Street 13, Kiev 03680, Ukraine; Chemical Department, Kiev National Taras Shevchenko University, Vladimirskaya Street. 64, Kiev 01033, Ukraine | Quantum chemical simulation of the relaxation and thermally stimulated processes: a vibration excitation-relaxation stochastic optimization | 36 |
| V.Khavryuchenko, N. Ostapenko | Institute for Sorption and Endoecology, National Academy of Sciences of Ukraine, Gen. Naumova str.13, 03680 Kiev, Ukraine; Institute of Physics, National Academy of Sciences of Ukraine, pr. Nauky 46, 03680, Kiev, Ukraine | Mesoporous silica MCM-41 and intercalation compound with PDHS | 86 |
| Yana Kholod, Sergiy Okovytyy, Leonid Gorb, and Jerzy Leszczynski | Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi, 39217, USA; Dnepropetrovsk National University, Dnepropetrovsk, 49050, Ukraine | Applications of Quantum Chemical Approaches to Some Environmental Problems | 58 |
| O.S. Kochina and D.M. Hovorun | Taras Shevchenko Kyiv National University, Faculty of Radiophysics, pr. Hlushkova 2, korp 5, Kyiv, 03127, Ukraine; Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, vul. Zabolotnoho 150, Kyiv, 03143, Ukraine | An ab initio quantum chemical study of the nature of spontaneous point errors in DNA biosynthesis | 63 |
| Konovalova I.S., Zubatyuk R.I., Shishkina S.V., Hordienko O.V., Kornilov M.Yu., Shishkin O.V. | STC "Institute for Single Crystals" NAS of Ukraine, 60 Lenina ave., Kharkiv, Ukraine; Taras Shevchenko National University, 64 Volodymyrs'ka st., Kyiv 01033, Ukraine | Crystal packing induced polarization of the electron density in aminoiminoizoindoles | 81 |
| I.V.Korotkova, Yu.E. Sakhno, I.K. Drobit'ko, T.V.Sakhno | Academy of Sciences of Technological Cybernetics of the Ukraine | Structural Studies on Alkyl-Substituted Polysilane Derivatives in solutions | 73 |
| Maryna V. Krasovska, Jana Sefcikova, Maria M. Rhodes, Nada Spackova, Kamila Reblova, Nils G. Walter and Jiri Sponer | Institute of Biophysics, Academy of Sciences of the Czech Republic, Kr.lovopolsk. 135, 612 65 Brno, Czech Republic; Institute for Single Crystals, Academy of Science of Ukraine, Kharkov, Ukraine; Department of Chemistry, Single Molecule Analysis Group, University of Michigan, 930 N. University Avenue, Ann Arbor, MI 48109-1055, USA | Structural dynamics of ribozymes studied by MD simulations | 67 |
| Kukueva V.V. | Fire Safety Institute, 18034, Onoprienko str. 8, Cherkassy, Ukraine | The quantum-chemical research of the chemisorptions in the catalytic processes | 91 |
| A.V. Liahovskiy, V.E. Kuz'min, A.G. Artemenko | A.V.Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine, 86 Lustdorfskaya doroga, Odessa 65080, Ukraine | Research of circular models efficiency for QSAR tasks | 78 |
| Yu.V. Lisnyak, A.V. Martynov, A.V. Gubskaya | Molecular Modeling Laboratory, I.Mechnikov Institute of Microbiology and Immunology, Academy of Medical Sciences of Ukraine, Kharkov, 61057, Ukraine; New Jersey Center for Biomaterials, Rutgers, The State University of New Jersey, NJ 08854, USA | Molecular modeling study of polyene-sterol membrane channel | 90 |
| Pierre-Francois Loos and Xavier Assfeld | Equipe de Chimie et Biochimie Theoriques, UMR 7565 CNRS-UHP, Institut Jean Barriol (FR CNRS 2843), Faculte des Sciences et Techniques, Nancy-Universite, B.P. 239, 54506 Vandoeuvre-les-Nancy Cedex, France | QM/MM investigation of single-strand breaks induced by low-energy electrons in DNA | 62 |
| Dmitry I. Lyakh, Tatiana A. Klimenko and Vladimir V. Ivanov | V. N. Karazin Kharkiv National University | Spectroscopic parameters of diatomic molecules in the Complete Active Space Coupled Cluster Theory | 41 |
| I.M.Maga | Uzhgorod Border State Control and Toxicological Laboratory Stanciyna Str. 56, Uzhgorod 88000, Ukraine | A quantum chemical study on the reactivity of some azo-compounds and relative triazenes in aqueous and organic solutions | 74 |
| O.D. Melnik, O.D. Kachkovsky | Ivano-Frankivsk National Technical University of Oil and Gas, Karpatska 15, Ivano-Frankivsk, 76019, Ukraine; Institute of Organic Chemistry, National Academy of Sciences, Murmanskaya 5, Kiev, 03094, Ukraine | Shape and location of charge and geometrical solitons in alpha.omega-disubstituted polyene dications | 103 |
| K. V. Miroshnychenko, A. V. Shestopalova | Usikov Institute of Radiophysics and Electronics of National Academy of Sciences of Ukraine, 12 Ak. Proskura Str., Kharkiv, 61085, Ukraine | Molecular dynamics simulation of DNA dodecamers of different sequence | 66 |
| Jane S. Murray, Jaroslav V. Burda, Alejandro Toro-Labbe, Soledad Gutierrez-Oliva, and Peter Politzer | Department of Chemistry, Cleveland State University, Cleveland, OH 44115, USA; Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 112 16 Prague, Czech Republic; Laboratorio de Qu.mica Te.rica Computacional (QTC), Facultad de Qu.mica, Pontificia Universidad Cat.lica de Chile, Vicu.a Mackenna 4860, Casilla 306, Correo 22, Santiago, Chile; Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA | Elucidation of Solvent and Catalyst Effects Upon Activation Barriers by Means of the Reaction Force | 35 |
| Sergiy I. Okovytyy, Ljudmila K. Svjatenko, Alexandr A. Gaponov, Liliya I. Kasyan, Igor N. Tarabara, and Jerzy Leszczynski | Dnepropetrovsk National University, Dnepropetrovsk, 49050, Ukraine; Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, Jackson, Mississippi 39217 USA; Kirovograd State Pedagogical University, Kirovograd, 25006, Ukraine | DFT investigation of the tautomeric properties of substituted 1,5-benzodiazepinones-2 | 50 |
| Okovytyy S.I., Tokar A.V., Gryn'ova G.V., Isaev E.A., Kasyan L.I. | Dniepropetrovsk National University 13 Nauchnaya st., Dniepropetrovsk, 49050, Ukraine | The quantum-chemical investigation of p-tolylsulfochloride aminolysis by cage amines | 56 |
| L.N. Ognichenko, V.E. Kuz'min, A.G. Artemenko, V.P. Antonovich, A.V. Yegorova, D.I. Alexandrova | A.V.Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine, 86 Lustdorfskaya doroga, Odessa 65080, Ukraine | New structural descriptors of molecules on the basis of symbiosis of the informational field model and simplex representation of compounds. QSAR analysis of luminescent properties of derivatives of 2-oxo-4-hydroxy-quinolin-3-carboxylic acid | 77 |
| Irina V. Omelchenko, Roman I. Zubatyuk, Oleg V. Shishkin | STC “Institute for Single Crystals”, National Academy of Science of Ukraine, 60 Lenina ave., Kharkiv 61001, Ukraine | Quantum Chemical Study of Aromaticity of Six-Membered Monoheterocycles | 45 |
| Gennady V. Palamarchuk, Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski | STC "Institute for Single Crystals," National Academy of Science of Ukraine, 60 Lenin Ave., Kharkiv 61001, Ukraine; Ukrainian-American Laboratory of Computational Chemistry, Kharkiv, Ukraine, and Jackson, Mississippi, USA; Computational Center for Molecular Structure and Interactions, Jackson State University, 39217 Jackson, MS, USA | Deformability of Structure and Intramolecular Hydrogen Bonds in Canonical 2'-Deoxyribonucleotides From Viewpoint of Incorporation to Diferent Types of DNA | 64 |
| T.Petrova, S.Okovytyy, I. Tarabara, L. Gorb, J.Leszczynski | Department of Chemistry, Computational Center for Molecular Structure and Interactions, Jackson State University, 1400 J.R. Lynch Street, P.O. Box 17910, Jackson, MS 39217-0510, USA; Department of Organic Chemistry, Dnepropetrovsk National University, Dnepropetrovsk 49625, Ukraine | Effect of alkaline solution on the reactivity of epoxyendic imide. A DFT study | 72 |
| V.Plakhotnyk, L.Yaryshkina, V. Rossikhin, S.I. Okovytyy, J. Leszczynski | Dnepropetrovsk National University of Railway Transport, Dnepropetrovsk, 49010, Ukraine; Dnepropetrovsk National University, Dnepropetrovsk, 49050, Ukraine; Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi, 39217, USA | Prediction of reactivity of hexafluorocomplexes of p - d - elements of IVA and VA group | 55 |
| O.V. Polischuk, V.V. Lobanov | A.A. Chuiko Institute of Surface Chemistry of National Academy of Sciences, Gen. Naumov Street 17, 03164 Kyiv, Ukraine | Quantum chemical simulation of intermolecular interaction of bubble silica molecules with hydroxyl groups | 87 |
| P.G. Polishchuk, V.E. Kuz'min, A.G. Artemenko, A.I. Khromov | A.V.Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine, 86 Lustdorfskaya doroga, Odessa 65080, Ukraine | Comparison of PLS and decision trees methods by the example of solution QSAR task for ligands of 5 HT1A receptors | 76 |
| A.L. Pushkarchuk, S.Ya. Kilin, A.P. Nizovtsev, V.A. Pushkarchuk, S.A. Kuten, T.N. Mamedov | Institute of Physical - Organic Chemistry NASB, Surganova, 13 220072 Minsk, Belarus; Institute of Physics NASB, Nezavisimosti Ave. 68, 220072 Minsk, Belarus; Belarusian State University of Informatics and Radioelectronics, P. Brovka 6, 220013 Minsk, Belarus; Institute for Nuclear Problems, Belarusian State University, Minsk, Belarus; Joint Institute for Nuclear Research, 141980 Dubna, Moscow region, Russia | DFT modeling of spin parameters of nanosilicon doped by Al and P atoms as single impurities | 83 |
| V.A. Pushkarchuk, S.Ya. Kilin, A.P. Nizovtsev, V.E. Borisenko, A.B. Filonov, A.L. Pushkarchuk, S.A. Kuten | Belarusian State University of Informatics and Radioelectronics, P. Brovka 6, 220013 Minsk, Belarus; Institute of Physics NASB, Nezavisimosti Ave. 68, 220072 Minsk, Belarus; Institute of Physical - Organic Chemistry NASB, Surganova, 13 220072 Minsk, Belarus; Institute for Nuclear Problems, Belarusian State University, Minsk, Belarus | DFT modeling of ESR parameters of nanodiamonds with single [NV]- center | 82 |
| Rastoltseva E. V., Bataev V.A., Godunov I.A. | Department of Chemistry, M.V. Lomonosov Moscow State University Chemistry DepartmentMoscow State University, 119992 Moscow Russia | Theoretical Investigation of Structute and Conformational Dynamics of the Cyclopropanecarboxaldehyde Molecule in the Ground and Excited Electronic States | 101 |
| Rubin Yu. V., Belous L.F., Yakuba A.A | B.I. Verkin Institute for Low Temperature Physics and Engineering, NANU, Kharkov; V.M.Glushkov Institute of Cybernetics, NANU, Kiev | Ab initio Post-Hartree-Fock Study of M-DNA Fragments: molecular and Electronic Structure of AT and GC pairs with Zn2+ | 61 |
| O.B.Ryabitsky, O.D.Kachkovsky | Institute of Organic Chemistry, National Academy of Sciences, Murmanskaya 5, Kiev, 03094, Ukraine | Charge and geometrical solitons in unsymmetrical cyanine dyes | 98 |
| A.M.Saad, A. L. Pushkarchuk, V. A. Pushkarchuk, A.V. Mazanik, O.V. Zinchuk, A.K. Fedotov | Al-Balqa Applied University, P.O. Box 204,1Amman 11953, Jordan; Institute of Physical - Organic Chemistry NASB, Surganova, 13 220072 Minsk, Belarus; Belarusian State University of Informatics and Radioelectronics, P. Brovka 6, 220013 Minsk, Belarus; Belarusian State University, Independence av. 4, 220050 Minsk, Belarus | DFT modeling of structural parameters of Si(111) doped with hydrogen atoms | 95 |
| T.V. Sakhno, T.P. Romashko, O.A. Khakhel | Poltava Department of Ukrainian Academy of Technological Cybernetics Sciences, Poltava, Ukraine | Quantum-chemical investigations of TICT-process in some molecules containing aminogroups | 97 |
| S.P. Samijlenko, Y.P. Yurenko, A.V. Stepanyugin, D.M. Hovorun | Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, vul. Zabolotnoho 150, Kyiv 03143, Ukraine | Prototropic tautomerism of uracil in model protein-nucleic acid contacts. Experimental and theoretical data | 59 |
| A.V. Semanin | Department of cybernetics and computer engineering, Sevastopol State Technical University, Sevastopol, 99053 Ukraine | GPU4DFT - powerful accelerator for Ab initio calculations on ordinary personal computer | 44 |
| I.E. Shchechkin, T.O. Hushcha | Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Science of Ukraine, 1 Murmanska str., 02660, Kyiv-94, Ukraine | Conformation of 106-177 fragment and disposition of Ia subdomain of human serum albumin | 71 |
| I.E. Shchechkin, T.O. Hushcha | Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Science of Ukraine, 1 Murmanska str., 02660, Kyiv-94, Ukraine | Energy components alternation method for conformational search of flexible atomic chains | 37 |
| S.V.Shishkina, S.M.Desenko, O.V.Shishkin | STC "Institute for Single Crystals", National Academy of Sciences of Ukraine, 60 Lenina ave., Kharkiv 61001, Ukraine | Structure and ring inversion of derivatives of cyclohexene with exocyclic double bond | 48 |
| S.V.Shishkina, O.V.Shishkin, A.V.Shivanyuk, V.I.Kalchenko | STC "Institute for Single Crystals", National Academy of Sciences of Ukraine, 60 Lenina ave., Kharkiv 61001, Ukraine; Institute of Organic Chemistry, National Academy of Sciences of Ukraine, Kyiv-94, 02660, Murmanska str. 5, Ukraine | Competition between intra and intermolecular hydrogen bonding in the resorcinarene tetrabenzoates | 79 |
| Soldatov V.S., Pushkarchuk A.L., Kuvaeva Z.I. | Institute of Physical - Organic Chemistry NASB, 220072 Surganova, 13 Minsk, Belarus | Ab initio modeling of K, Mg asparaginate in water solution with various acidity | 75 |
| Vitaly Solkan | N. D. Zelinsky Institute of Organic Chemistry, RAS, 119991 Moscow, Leninskii pr. 47, Russian Federation | The Singlet Oxygen Activation by Unique Metal Ion Structures in Zn(2+)/ZSM-5 Zeolite: DFT study of the Adducts of Activated Singlet Oxygen with Propene or Propyne | 85 |
| Sukhanov O.S., Shestopalova A.V., Miroshnychenko K.V. | Department of Biological Physics, Institute of Radiophysics and Electronics, National Academy of Sciences of Ukraine, Kharkiv, 61085, Acad. Proskura Str.12, Ukraine | Analysis of intramolecular hydrogen bonds of actinocin derivatives - analogues of the anticancer antibiotics | 47 |
| Judit E. Sponer, Kamila Reblova, Ali Mokdad, Vladimir Sychrovsky, Jerzy Leszczynski, and Jiri Sponer | Institute of Biophysics, Academy of Sciences of the Czech Republic, Kralovopolska 135, 612 65 Brno, Czech Republic; Department of Biochemistry and Biophysics, School of Medicine, University of California at San Francisco, San Francisco, CA 94158; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo namesti 2, 166 10 Prague 6, Czech Republic; Department of Chemistry, Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi 39217, USA | The Leading RNA Tertiary Interactions: Structures, Energies and Water Insertion of A-Minor and P-Interactions. A Quantum Chemical View | 60 |
| O.M.Tsendra, V.V.Lobanov | O.O. Chuiko Institute of Surface Chemistry, National Academy of Sciences of Ukraine General Naumov str. 17, Kyiv 03164, Ukraine | Quantum chemical analysis of motive forces of interactions between silica nanoparticles and erythrocytes | 69 |
| Tiurina T.G., Zaitseva V.V., Farafonova A.V. | L.M. Litvinenko Institute of physical-organic and coal chemistry NAS of Ukraine, Donetsk, Ukraine | Study of interaction of oxygen-containing monomers with maleic anhydride by methods of quantum chemistry | 52 |
| Vysotsky Yu. B., Belyaeva E.A., Vollhardt D. | Donetsk National Technical University, 58 Artema Str., 83000 Donetsk, Ukraine; Max Planck Institute of Colloids and Interfaces, D-14424 Potsdam/Golm, Germany | Quantum chemical analysis of clusterization of substituted alkanes at air/water interface | 89 |
| I.I.Zaharov, A.I.Kolbasin, O.I.Zaharova, I.V.Kravchenko, V.I.Dyshlovoj | Volodymyr Dal East Ukrainian Natianal University, Severodonetsk Technological Institute, Severodonetsk 93400, Prosp. Radyanskyt, 59Á, Ukraine | New representations about molecular structure N2O5 on the basis of quantum-chemical DFT calculations | 54 |
| I.I.Zaharov, A.V. Suvorin, A.I.Kolbasin, O.I.Zaharova | Volodymyr Dal East Ukrainian Natianal University, Severodonetsk Technological Institute, Severodonetsk 93400, Prosp. Radyanskyt, 59Á, Ukraine | Density Functional Theory Molecular Cluster Study of NO Chemisorption and Reactions on Metal Surface Cu(100) | 92 |
| Roman I. Zubatyuk, Oleg V. Shishkin | STC “Institute for Single Crystals” National Academy Science of Ukraine, 60 Lenina ave., Kharkov, 61001 , Ukraine | Influence of Exocyclic Proton Donor/Acceptor on Tautomerism, Aromaticity and Intramolecular Resonance-Assisted Hydrogen Bonds | 46 |
Posters in total: 69
| Gregory Chass | University of Wales / Beijing Normal University | Research Exchange Along the Modern Silk Road: From Electrons to Clinical Assays, China to Europe and Back | 34 |
| Eugene S. Kryachko | Bogoliubov Institute for Theoretical Physics, Kiev-143, 03680 Ukraine and Department of Chemistry, Bat. B6c, University of Liege, B-4000 Liege, Belgium | The Propensity of Gold Clusters To Form Nonconventional X-H...Au Hydrogen Bonds with DNA Bases and Watson-Crick Base Pairs | 29 |
| S.Wilson, V.N.Glushkov and O.S.Belkina | Physical and Theoretical Chemistry Laboratory, University of Oxford, South Park Road, Oxford OX1 3QZ, England; Physics Department, National University of Dnepropetrovsk, per. Nauchniy 13, 49050, Dnepropetrovsk, Ukraine | Distributed Gaussian Basis Sets: Recent Progress and Future Prospects | 24 |
Last updated: Fri Jul 6 16:09:02 EEST 2007