CESTC 2013 - Central European Symposium on Theoretical Chemistry
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Sunday, September 22

15:00 Registration
18:00 Opening
18:30 Dinner
20:00 Poster Session A
Monday, September 23

Multireference methods
Chairman: Peter Szalay
8:45 Zoltan Rolik A quasiparticle-based multireference coupled-cluster method
9:30 Justyna Cembrzyńska Fock space coupled-cluster method in the intermediate Hamiltonian formulation with noniterative inclusion of the three-body effects
9:55 Örs Legeza Generalized tensor methods and entanglement measurements for electronic structure calculations
10:20 Coffee break
Relativistic quantum chemistry
Chairman: Josef Noga
10:45Timo FleigRecent Developments in Relativistic Many-Body Methods and Their Application to Problems in Fundamental Physics
11:30Lukáš BučinskýSpin contamination, populations and density representation at the 2-component level of theory
11:55Marcela Hrdá Implementation of diagonalization-free algorithm in ReSpect at one- and four-component level
Molecular dynamics
Chairman: Anne-Marie Kelterer
14:00 Reinhard Maurer First-principles mechanistic insight into molecular switching at metal surfaces: Azobenzene on Ag(111) and Au(111)
14:45 Michal IlčinHow to perform MD simulation to obtain diffusion coefficient in gas quicker
15:10 Lukáš Šištík Floating Occupation Molecular Orbital – Complete Active Space Configuration Interaction Method: Fast and Reliable Alternate to CASSCF
15:35 Coffee break
Relativistic and spin-scaled methods
Chairman: Bogumil Jeziorski
16:00 Maria Barysz X-ray Spectroscopy from the relativistic Iotc method and quantum electrodynamic corrections
16:45 Ireneusz Grabowski Simple non–empirical procedure for spin–component–scaled MP2 methods applied to the calculation of dissociation energy curve of noncovalently–interacting systems.
18:30 Dinner
20:00 Poster Session B
Tuesday, September 24
Molecular properties
Chairman: Miroslav Urban
8:45 Vladimír Lukeš Applicability of the quantum chemical calculations in the development of advanced organic materials
9:30 Dirk Andrae Dipole Polarizabilities along Isoelectronic Sequences in Closed Form
9:55 Štěpán Timr Accurate determination of the orientational distribution of a fluorescent dye in a phospholipid membrane: Interplay between molecular simulations and linear dichroism measurements
10:20Coffee break
Chairman: Alexander Sax
10:45 Tibor András Rokob Reactivity Models of Hydrogen Activation by Frustrated Lewis Pairs: Synergistic Electron Transfers or Polarization by Electric Field?
11:30 Lubomír Rulíšek Computational Electrochemistry: From Small Molecules to Metalloproteins
19:00Conference Dinner
Wednesday, September 25
Various topics
Chairman: Péter Surján
8:45 Alexander Sax Creation of valence-like virtual molecular orbital
9:30 Ágnes Szabados A local spin study of perturbative corrections applied to the antisymmetric product of strongly orthogonal geminals (APSG)
9:55 Anna Wernbacher and
Christof Holzer
Hypersensitive transitions in Eu3+ ions: an experimental and theoretical study
10:20Coffee break
Basis sets
Chairman: Stanislaw Kucharski
10:45 Michal Pitoňák Off-center gaussian functions, an alternative atomic orbital basis set for accurate noncovalent interaction calculations of large systems.
11:45 Lunch