Special Symposium - 4th EuCheMS Chemistry Congress

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WELCOME LETTER COMMITTEES GENERAL INFORMATION PROGRAM INFORMATION SPECIAL EVENTS VENDOR SEMINARS PROGRAM AT A GLANCE SCIENTIFIC PROGRAM POSTER SESSIONS LIST OF POSTERS SOCIAL PROGRAM GUIDED TOURS EXHIBITION FLOORPLAN EXHIBITORS VENUE PLAN PRACTICAL INFORMATION EUCHEMS AND CCHS LIST OF PRESENTERS LIST OF POSTERS Poster area 1 POSTER SESSION 1 27 August 2012, 17:00 – 19:00 Poster area 1 Poster session 1 – Physical, theoretical chemistry P-0001 Sector model scheme for placement of explicit water molecules for pKa prediction Abramson, R.; Baldridge, K.; P-0002 Theoretical investigations on electronics structure, and chemical bonding on iridathiabenzene and iridaoxabenzne Elahe, A.; Ghiasi, R.; P-0003 Theoretical studies of metallophilic interactions through the use of local correlation methods Andrejic, M.; Mata, R.; P-0004 Molecular Dynamics simulations of bioactive glass nanoparticles Antonio, T.; P-0005 Calculation of 4-bit numbers with an allosteric indicator displacement assay Axthelm, J.; Sinn, S.; Elstner, M.; Schiller, A.; P-0006 Semi-synthesis and absorption properties of artifi cial betalains Bastos, E.; Goncalves, L.; Ciscato, L.; P-0007 Ab initio based methodologies for investigation of charge transfer through organic molecules Berstis, L.; Baldridge, K.; P-0008 Photophysical dynamics of a Ruthenium polypyridine dye controlled by solvent pH Bräutigam, M.; Wächtler, M.; Rau, S.; Popp, J.; Dietzek, B.; P-0009 Atmospheric chemistry of methyleneimine Bunkan, A.J.; Tang, Y.; Sellevag, S.R.; Nielsen, C.J.; P-0010 QM/MM simulations on anion complexes of a positively charged tetra-triazolium macrocycle Carvalho, S.; Félix, V.; G .White, N.; D. Beer, P.; 46 P-0011 The connection between macroscopic and quantum properties of alkanes Dezortsev, S.; Dolomatov, M.; P-0012 Ultrafast circular dichroism investigation of the ring opening in 7-dehydrocholesterol Meyer-Ilse, J.; Akimov, D.; Menezes, R.C.; Dietzek, B.; P-0013 Crystal shape recognition software Eigner, V.; Cejka, J.; Dusek, M.; P-0014 Controling the regioselectivity in the exohedral functionalization of fullerenes by successive fullerene reductions Garcia-Borras, M.; Osuna, S.; Luis, J.M.; Swart, M.; Sola, M.; P-0015 Adsorption of herbicide nicosulfuron on activated carbon, alumina and silica Ignjatovic, L.; Petkovic, S.; Tasic, A.; Milenkovic, M.; Stanisic, S.; P-0016 Structure of cytochrome P450 1A2-cytochrome b5 binary complex predicted and evaluated by means of molecular dynamic methods Jerabek, P.; Stiborova, M.; Martinek, V.; P-0017 Theoretical Investigation of Theta4 for Two Nanomembranes in Various Dielectric Environments Daneshgar, P.; Monajjemi, M.; P-0018 Electrical conductivity of solutions of some electrolytes in mixtures of water with 2-methoxyethanol at the temperature 298.15 K Kinart, Z.; Bald, A.; P-0019 Electric Quadrupole Moment of Graphene and its Effect on Intermolecular Interactions Kocman, M.; Pykal, M.; Jurecka, P.; P-0020 Esterifi cation of acrylic acid with 2-ethylhexan-1-ol Thermodynamic and kinetic study Komon, T.; Niewiadomski, P.; Jamróz, M.; Kijenski, J.; P-0021 <strong>Chemistry</strong> inside molecular containers in the gas-phase Lazar, A.I.; Lee, T.C.; Kalenius, E.; Assaf, K.I.; Scherman, O.A.; Kuhnert, N.; Grün, C.H.; Jänis, J.; Nau, W.M.; 4 TH 4 EUCHEMS CONGRESS, FINAL PROGRAM TH EUCHEMS CONGRESS, FINAL PROGRAM
P-0022 Electrides, Nonlinear Optical Properties and vibrations Luis, J.M.; Garcia-Borras, M.; Sola, M.; Kirtman, B.; P-0023 Solvent and Ionic Strength Effects on the Stability of Dioxovanadium (V) Complexes with IDA and DTPA Majlesi, K.; Balali, S.; Cetvati, Z.; P-0024 Calculation of electronic excitation energies through the use of incremental correlation schemes Mata, R.; Paulikat, M.; P-0025 Multicenter Bond Index: a versatile tool to characterize electron delocalization and aromaticity. Matito, E.; Feixas, F.; Barroso, J.M.; Ugalde, J.M.; Sola, M.; P-0026 Exploring the Nature of Carbohydrate-Aromatic Dispersion Interactions via Sophisticated Computational <strong>Chemistry</strong> Tools Kozmon, S.; Matuska, R.; Spiwok, V.; Koca, J.; P-0027 Deprotonated G8 and protonated A38 in the general acid/base mechanism of the hairpin ribozyme self- -cleavage reaction pathway Mlynsky, V.; Banas, P.; Walter, N.G.; Sponer, J.; Otyepka, M.; P-0028 Adsorption of HCN on Lewis sites of microcrystalline gamma-alumina: a quantum chemical cluster model study Nastova, I.; Skapin, T.; Pejov, L.; P-0029 Metal-organic molecular units for induced structure manipulation Naumkin, F.; P-0030 Conformational studies of beta-peptides through the use of LMP2-COSMO and molecular dynamics Oliveira, J.; Mata, R.; P-0031 QSPR modelling of lipophilicity and antitubercular activity of thiobenzanilide derivatives Pinheiro, L.; Moita, M.L.; Borges, S.; Reis, M.; Sousa, I.; Santos, S.; Ventura, C.; Martins, F.; P-0032 Interactions between selected bile salts and Triton X-100 or sodium lauryl ether sulfate Posa, M.; Sebenyi, A.; Kuhajda, K.; Kevresan, S.; Cirin, D.; P-0033 Interactions between Sodium Cholate or Sodium Deoxycholate and Nonionic Surfactant (Tween 20 or Tween 60) in Aqueous Solution Posa, M.; Cirin, D.; Trifunovic, J.; Sebenyi, A.; P-0034 Interaction of Small RNA Molecules with Graphene Surface Pykal, M.; Jurecka, P.; Kosinová, P.; Kocman, M.; Otyepka, M.; P-0035 Local Spin: Improved Hilbert-Space analysis Ramos-Cordoba, E.; Matito, E.; Mayer, I.; Salvador, P.; P-0036 Coherent excitation of neon in the extreme ultraviolet regime Raschpichler, C.; Plenge, J.; Wirsing, A.; Wassermann, B.; Rühl, E.; P-0037 Role of exons in stabilization of protein structure Roterman-Konieczna, I.; Piwowar, M.; Banach, M.; P-0038 Calculation of Franck-Condon factor for Harmonic Oscillators Sattasathuchana, T.; Baldridge, K.; P-0039 Light-Driven-Coordination Induced Spin-State Switch: Rational Design of Photodissociable Ligands using Density Functional Theory Methods Schütt, C.; Köhler, F.; Thies, S.; Herges, R.; P-0040 Serine-Based Surfactants as Promising Carriers for Gene Delivery: DNA compaction studies with single- -surfactant and catanionic liposomes Silva, S.; Félix, D.; Cardoso Do Vale, M.L.; Marques, E.F.; P-0041 Hybrid QM/QM approaches using local explicitly correlated methods Stolper, T.; Mata, R.; P-0042 Applicability of Marcus Theory in Ionic Liquids. Evidence from ESR Line Broadening Experiments Sudy, B.; Rasmussen, K.; Grampp, G.; P-0043 Termination mechanisms for polyolefi n living catalysis at DFT level Villani, V.; Giammarino, G.; AUGUST 26 – 30, 2012, PRAGUE, CZECH REPUBLIC 47 COMMITTEES WELCOME LETTER GENERAL INFORMATION PROGRAM INFORMATION SPECIAL EVENTS VENDOR SEMINARS PROGRAM AT A GLANCE SCIENTIFIC PROGRAM POSTER SESSIONS LIST OF POSTERS SOCIAL PROGRAM GUIDED TOURS EXHIBITORS EXHIBITION FLOORPLAN VENUE PLAN PRACTICAL INFORMATION EUCHEMS AND CCHS LIST OF PRESENTERS
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Life Saver Dr. Esther Johnson wants
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