Central European Symposium on Theoretical Chemistry
25-28 September 2009, Dobogókő, Hungary
 


Tentative program


09/25/09 Friday 09/26/09 Saturday 09/27/09 Sunday 09/28/09 Monday
8-9
breakfast breakfast breakfast


9-9.30
N. March: Some pointers towards a future orbital-free density functional theory free time I. Mayer: Intramolecular partitioning of physical quantities — some new results and new puzzles.
9.30-10
L. Skála: Heisenberg uncertainty relations can be replaced by stronger ones A. Grüneis: Random-phase approximation plus second-order screened exchange applied to extended systems
10-10.30
M. Breza: Jahn-Teller effect and group theory L. Bucinski: Picture change effect correction in electron and spin densities and X-ray structure factors, calculated at Douglas-Kroll Hess and Infinite order two component level
10.30-11
coffee coffee
11-11.30
M. B. Ruiz: Hylleraas-CI calculations on Boron atom D. Mukherjee: Search for Accurate Non-perturbative Approximants to SS-MRCC
11.30-12
C. Valdemoro: Some theoretical questions about the G-particle-hole hypervirial equation F. Karlicky: Ionized helium clusters: quantum effects
12-12.30
V. Malkin: Fully relativistic calculations of NMR and EPR parameters in the framework of the matrix Dirac-Kohn-Sham equation I. Černušák: Micro-hydration in atmospheric chemistry of NO+
12.30-13
lunch Closing
13-13.30
lunch lunch
13.30-14

14-14.30

14.30-15
H. Lischka: Photodynamical Simulations in Biology: The Photostability of DNA Bases and DNA Models M. Seel: Strain-induced band gap changes in carbon nanotubes
15-15.30
A. Tajti: Describing non-adiabatic interactions with EOM-CCSD theory D. Zgid: How quantum chemistry methods can be used to treat strongly correlated solids without the burden of explicit treatment of periodic boundary conditions.
15.30-16
P. Milko: Redox processes in a complex of iron(III) and phenanthraquinone M. Olejniczak: Key issues in modelling magnetic properties within 4-component relativistic quantum chemistry formalism
16-16.30 Opening P. G. Mezey: Biopolymer Quantum Chemistry at the Ab Initio Level coffee
16.30-17 P. Schuster: More than 40 years research on (bio)polymers — DNA the ‘star’ among the biomolecules and RNA the ‘magic molecule’ coffee J. Pipek: Local expansion and entanglement of correlated density matrices
17-17.30 Beleznay F: Solid state methods in biophysics — in collaboration with Prof. János Ladik P. Saalfrank: Correlated many-electron dynamics in real time M. J. Lucero: NMR-based Catalytic Center Elucidation for Hydrated Zeolites: Periodic DFT and Molecular Dynamics Investigations
17.30-18 E. Clementi: Comments on the ground and excited states of the H2 molecule and on its representation. A. Aquino: Water- and Calcium-Bridges in Nanopores of Humic Acid Models: Static DFT and Dynamic DFTB Investigations I. Grabowski: Coverage of dynamic correlation effects by DFT functionals: Density-based analysis for atoms
18-18.30 J. Ladik: The electronic structure of the homopolynucleotides and their conduction properties. M. Radon: How NO Interacts with Fe(II)? A Density Functional and Multireference Ab Initio Study J. Kreutzer: Describing the Antenna-Effect in Eu Complexes with TD-DFT
18.30-19 E. Brändas: Greeting of János Ladik dinner dinner
19-19.30 dinner
19.30-20 poster II
20- poster I


POSTER SESSION I

Benkő, Zoltán: Structure and stability of thiirane and seleniran
Bogar, 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 II

Bhaskaran-Nair, Kiran: Multireference Mukherjee’s coupled cluster method within the linked formulation: efficient implementation and applications
Brabec, 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.