Sunday 21, September 2014
12 00 - 16 15 Registration
16 00 - 16 30 Opening
16 30 – 17 30 István Hargittai: Buried Glory: Portraits of Soviet Scientists.
18 00 – 19 00 Dinner
19 00 - Welcome in Nagybörzsöny. A guided walk around the village with wine tastin
Monday September 22, 2014
Session 1 Chairperson: Alexander Sax
9 00 - 9 50 Pavel Jungwirth: Unraveling the complex nature of the hydrated electron.
9 50 – 10 15 Florent Louis, Camille Fortin, Ján Škovieral, Laurent Cantrel, Ivan Černušák: A theoretical study of the microhydration processes of nitrogen iodine oxides: implications for atmospheric chemistry and nuclear safety
10 15 – 10 40 Aleš Vítek, René Kalus: Phase transitions in free water nanoparticles. Theoretical modeling of [H2O]48 and [H2O]118.
10 40 – 11 00 Coffe break
Session 2 Chairperson:Stanislav Kucharski
11 00 - 11 50 László Turi: Excess electrons in aqueous solutions: quantum molecular dynamics simulations of ultrafast events in condensed phases.
11 50 – 12 15 Christoph Allolio: Combining First Principles MD and NMR to Understand the Hofmeister Series
12 15 – 12 40 Imre Bakó: Some Cooperative properties of water clusters.
12 40 – 14 00 Lunch
Session 3 Chairperson: Jiri Pittner
14 00 - 14 50 Anne-Marie Kelterer, Anna M. Wernbacher, Christof Holzer, Jan M. Senekowitsch, Karl Gatterer: Theoretical and Experimental Study on Europium and Neodymium Trivalent Ions in the Crystal Field of Water.
14 50 - 15 15 Michal Ilčin, Vladimír Sládek, Martin Breza, Vladimír Lukeš: Structural and optical properties of lithium and copperation complexes with dimethyl sulfoxide
15 15 - 15 40 František Karlický, Petr Lazar, Michal Otyepka:Modeling of Water Dissociation on Zero-Valent Iron Nanoparticles
15 40 – 16 00 Coffe break
Session 4 Chairperson: Petr Carsky
16 00 - 16 25 Z. Benkő, D. Heift, H. Grützmacher: Sodium phosphaethynolate as a building block. Theory and experiment.
16 25 – 16 50 Tibor Szilvási, Zsolt Benedek: Can low-valent silicon compounds be better transition metal ligands than phosphines and NHC?
16 50 - 17 15 Robert K. Szilágyi: To Be or Not to Be Covalent in Clays?
17 15 – 17 40 Christoph Lechner, Alexander F. Sax: Adhesive Forces Between Aromatic Molecules and Graphene.
17 40 - 18 05 Peter Skorna, Ján Rimarcik, Michaela Klenovicová, Erik Klein: Theoretical study of THE homolytic and heterolytic O–H bond cleavage in vitamin b6
19 00 - 20 00 Dinner
20 00 - Poster session
Tuesday September 23, 2014
Session 5 Chairperson: Péter Szalay
9 00 - 9 50 Andrej Antušek, Michal Jaszuński, Karol Jackowski: Precise calculations of NMR constants and determination of nuclear magnetic dipole moments.
9 50 – 10 15 Piotr Gniewek: Exchange energy of one- and two-active-electron molecules.
10 15 – 10 40 Ondrej Demel, Marcel Nooijen: Multireference equation of motion coupled cluster method.
10 40 – 11 00 Coffe break
Session 6 Chairperson: Miroslav Urban
11 00 - 11 50 Konrad Patkowski: Interactions of atoms, molecules, and surfaces – pushing the limits of accuracy.
11 50 – 12 15 Michał Lesiuk:Precision calculations for the lithium and beryllium dimers with Slater-type orbitals.
12 15 – 12 40 I. Mayer: Covalent Bonding: The Role of Exchange Effects.
12 40 – 13 30 Lunch
14 00 - Excursion (optional)
You can choose between the following programs, please make your reservation on the spot latest on 22 September until 13.00
For further information, please click on the "Excursion" menu.
19 00 - 20 00 Dinner
Wednesday September 24, 2014
Session 7 Chairperson: László Nyulászi
9 00 - 9 50 Dorota Rutkowska-Zbik, Agnieszka Drzewiecka-Matuszek, T. Korona, Łukasz Orzeł, Małgorzata Witko: How can DFT methods enhance applications of metalloporphyrins?
9 50 – 10 15 Christof Holzer, Anne-Marie Kelterer:Is Tetrachlorocuprate(II) Square-Planar?
10 15 – 10 40 Tamás Kégl, László Kollár, Tamara Papp, Robert Ponec, Bianka Barcs: Domain-Averaged Fermi Hole Analysis: an Interesting Tool for Interesting Bonds.
10 40 – 11 00 Coffe break
Session 8 Chairperson: Stanislav Biskupic
11 00 - 11 50 Julianna Oláh, Balázs Krámos, Anikó Lábas: Application of hybrid quantum mechanics molecular mechanics (QM/MM) calculations in the study of enzymatic reactivity.
11 50 – 12 15 László v. Szentpály: The Wigner-Witmer Laws Call for a DFT Paradigm Shift and Boost Electronegativity Equalization by an Order of Magnitude.
12 15 – 12 40 M. Hapka, J. V. Koppen, M. Modrzejewski, G. Chałasiński, M. M. Szczęśniak: DFT for gold-ligand interactions: Separating true effects from artifacts.
12 40 – 14 00 Lunch
Session 9 Chairperson: Róbert Szilágyi
14 00 - 14 50 Martin Srnec, E. I. Solomon: Geometric and Electronic Properties of FeIV=O Active Sites and their Correlation to Reactivity: Interplay of Spectroscopy and Theory.
14 50 - 15 15 G. Barcza, E. Fertitta, B. Paulus, Ö. Legeza: Investigation of metal-insulator like transition through the ab initio density matrix renormalization group approach.
15 15 - 15 40 Ágnes Szabados, Tamás Zoboki, Péter Jeszenszki, Péter R. Surján: Geminals with strong orthogonality- varieties, capabilities.
15 40 – 16 00 Coffe break
Session 10 Chairperson: Péter Surján
16 00 - 16 25 Miroslav Iliaš, A. Borschevsky et al.: Relativistic calculations of fine atomic constants.
16 25 – 16 50 Jacek Korchowiec, Anna Stachowicz: Charge Sensitivity Analysis in the Resolution of Force-Field Atoms: Formalism and Applications.
16 50 - 17 15 Anton Pershin, Péter G. Szalay: Development of highly-accurate approximate scheme for computing charge transfer integral.
17 15 – 17 40 Peter Poliak, Adam Vagánek, Vladimír Lukeš, Erik Klein: Energetics of N–H Bond Dissociation in Diphenylamine Derivatives – Effect of Substituent and Torsional Deformation
18 00 - 19 00 Dinner
19 00 - Poster session
Thursday September 25, 2014
Session 11 Chairperson: Imre Bakó
9 00 - 9 50 Matthias Ruckenbauer, Philipp Marquetand, Sebastian Mai, Leticia González: Surface Hopping with Arbitrary Couplings and Computation of Photoelectron Spectra Therein.
9 50 – 10 15 Marek Pederzoli: Molecular dynamics with non-adiabatic and spin-orbit effects applied to thiophene molecule.
10 15 – 10 40 Petra Ruth Kaprálová-Žďánská, Nimrod Moiseyev:Helium in chirped laser fields as a time-asymmetric atomic switch.
10 40 – 11 00 Coffe break
Session 12 Chairperson: Anne-Marie Kelterer
11 00 - 11 50 Roman Martoňák: Study of structural phase transitions in crystals by ab initio metadynamics simulations.
11 50 – 12 15 Martin Breza DFT studies of camptothecin in solutions.
12 15 – 12 40 Attila Tajti: The role of repulsive interaction in the dimol emission of oxygen.
12 40 – 12 50 Closing remarks
12 50 – 14 00 Lunch