| Central European Symposium on Theoretical Chemistry 25-28 September 2009, Dobogókő, Hungary |
Tentative programPOSTER SESSION IBenkő, Zoltán: Structure and stability of thiirane and seleniranBogar, Ferenc and March, Norman H and Bartha, Ferenc: Properties of the exact solution of the Kohn-Sham equation for a given density: Be atom Csontos, Jozsef: High accuracy thermochemistry of freon derivatives Das, Sanghamitra: General implementation and applications of SS-MRCC and its approximate variants Dedikova, Pavlina and Šimová Lucia and Urban, Miroslav: Performance of OVOS method in intermolecular interactions: Neon dimer and trimer. Demel, Ondrej: Towards partially internally contracted multireference Brillouin Wigner cluster method de Silva, Piotr: New Energy Partitioning Scheme Based on the Self-consistent Configuration Method for Subsystems Fogarasi, Geza: Studies on Tautomerism Gao, Fei: Aluminum Siting in Frameworks of Silicon Rich Zeolites. A Combined High Resolution 27Al 3Q MAS NMR and DFT/MM investigation Georgieva, Ivelina: Is the C=O frequency shift a reliable of coumarin binding to metal ions through the carbonylic oxygen? Hoggan, Philip: QMC over slater type orbitals: Coulomb resolution. Holka, Filip: Ab initio potential energy surfaces for high-resolution applications Kalus, Rene: Thermodynamics of water clusters calculated ab initio. Kubisiak, Piotr: A quantum-chemical study on ion complexation in electrolytes containing lithium aluminate salts Kulig, Waldemar: Intraband relaxation of Frenkel excitons in sexithiophene crystals Mach, Pavel and Urban, Jan: Beryllium hydrides stability, impact ionization and ionization potentials. Matisz, Gergely: Thermodynamic properties of liquid methanol calculated by quantum cluster equilibrium theory Mečiarová, Katarína: Spectroscopic constants for the ground X2Π and a4∑-, A2Π of IO Nagy, Agnes: Pair density functional theory Noga, Jozef and Simunek, Jan: Variational Coupled Cluster Theory – An Alternative Way to Diagonalization Free Hartree-Fock Noga, Klemens: Controlling the Electronic Coupling in Oxo-bridged Mixed-valence Nitrosyls - a DFT Study Oncak, Milan: QM:QM approach: Efficient tool in photochemical and electrochemical calculations Paidarova, Ivana and Durand, Philippe: Dynamics and thermodynamics of magnetic materials Palenikova, Jana and Cernusak, Ivan and Kellö, Vladimir: Theoretical study of molecular properties of electronic excited states of 2-cyclopenten-1-one Papp, Peter: Combined theoretical and experimental studies of low electron interactions with molecules Piękoś, Łukasz: Molecular dynamics modeling of half-metallocene titanium(IV) ethylene polymerization catalysts. Plasser, Felix: Non-adiabatic dynamics simulation of defect transport Punyain, Kraiwan: Quantum Chemical Calculation on the Dimerisation of Organic Radical [TCNE]22- and [DDQ]22- in Solution Rolik, Zoltán: Reduced-cost high-order coupled-cluster methods Sistik, Lukas: Photostability of hydrogen bonded system: Case study of imidazole and imidazole clusters Sklenak, Stepan: Aluminum Siting in Frameworks of Silicon Rich A Combined High Resolution 27Al 3Q MAS NMR and DFT/MM investigation Smaga, Artur: Nature of interactions in complexes of lactic acid with water Śmiga, Szymon: Comparison of the several correlated OEP methods in KS-DFT Solc, Roland: Molecular dynamics study of the empty charged Fullerene Soralova, Stanislava: Quantum-chemical studies of benzene-1,2-dithiolate complexes with Cu, and Co Stirling, András: Aromaticity on the fly: cyclic transition state at high temperature Strasburger, Krzysztof: Accurate results for few-electron positronic systems Styrcz, Anna: Hybrid Algorithms for Optimizing Molecular Structure Tunega, Daniel: Polycyclic aromatic hydrocarbons on mineral surfaces - theoretical view Varga, Stefan: Two theorems for robust density fitting POSTER SESSION IIBhaskaran-Nair, Kiran: Multireference Mukherjee’s coupled cluster method within the linked formulation: efficient implementation and applicationsBrabec, Jiří: Budzak, Simon:Weak interactions between air pollutants: CO – SO2 case study Cernusak, Ivan: Electronic structure and molecular properties of WC Cukras, Janusz: Fabian, Walter M.F.: A DFT study of the influence nature and position of substituents on monosaccharide conformations – 4C1 – 1C4 chair equilibria in acylated xylose Fremont, Julien: Adiabatic and non adiabatic effects in ro-vibrational spectrum of LiH Góra, Robert:On the interaction-induced electric properties of linear (HCN)n clusters Hiessl, Daniel: Surface reactions in the silicon PECVD process Hollas, Daniel: Photochemistry of heavy cyclopropenes Ilčin, Michal: Quantum chemical calculation of flavonoides Jankowski, Karol: Kedzuch, Stanislav: Multireference R12 Coupled Cluster Theory Kellö, Vladimir and Demovič, L. and Sadlej, A.J.: Dipole polarizabilities of alkali metal atoms Kelterer, Anne-Marie: Pi-pi Interactions between Single-walled Carbon Nanotubes and Aniline: a Photophysical Study Kulczycka, Katarzyna Nature of interactions in mixed HCl-methanol-H2O/NH3 complexes. Evidence for existence of molecular proton wires. Michal Kraus: Electric and spectroscopic properties of the three lowest electronic states of the GaN molecule Mátyus, Edit: Universal approaches to the variational nuclear motion problem Maurer, Reinhard: Solubility of single walled carbon nanotubes in Aniline Meissner, Leszek: Iterative schemes for solving the coupled-cluster equations Mochizuki, Yuji: Large-scale correlated calculations with fragment molecular orbital scheme Nagy, Peter: Multiconfigurational perturbation theory with separately scaled energy terms Pašalić, Hasan: Defect structures in graphene models Pederzoli, Marek: A non-adiabatic molecular dynamics study of azobenzene based on overlaps of CASSCF wave functions Pittner, Jiri: Ponec, Robert: Anatomy of bond formation. Insights from DAFH in momentum space Rimarcik, Jan: Quantum chemical study of quinolones Rolik, Zoltán: Fourth order implementation of Multipartitioning MBPT Siuda, Paweł: Calculations of NMR parameters of methane clathrate hydrates Slupski, Romuald: Šmydke, Jan: Analytic Gradient of Multireference Brillouin-Wigner CCSD Sulc, Miroslav: Suljanovic, Amra: DFT Calculations on Hexaphenylcyclotrisilazanes — a Structural Discussion Swiderski, Maciej and Pawlowski, Filip: Calibration of basis sets and DFT functionals for the calculations of electric properties. Szakacs, Peter: Zero-field splitting of excited carbon nanotubes Szczepanik, Dariusz: Application of Orbital Communication Theory of Chemical Bond Szymczak, Jaroslaw: What is the reason for the long lifetime of thymine? Veis, Libor: Quantum computing applied to calculations of molecular energies Wilfling, Petra: Density functional study of Ga8 and Ga13 clusters Wolcyrz, Malgorzata: Modified adiabatic method. Positronic systems. |