Poster Session A
| Andrej ANTUSEK | Slovak University of Technology, Trnava, Slovakia |
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Relativistic calculation of NMR properties of XeF2, XeF4 and XeF6
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| Angelika BARANOWSKA | Nicolaus Copernicus University, Torun, Poland |
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The chiral hydrogen atom. A model study.
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| Martin BREZA | Slovak Technical University, Bratislava, Slovakia |
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AIM study of blue protein model compounds.
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| Marcin BUCHOWIECKI | University of Szczecin, Szczecin, Poland |
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Harmonium Atom in Density Matrix Functional Theory.
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| Hubert CYBULSKI | University of Warsaw, Warsaw, Poland |
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On the calculations of the nuclear spin-spin coupling constants in small water clusters.
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| Urszula GORA | University of Silesia, Katowice, Poland |
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Explicitly correlated Coupled Cluster calculations of excitation energy.
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| Daniel HRIVNAK | University of Ostrava, Ostrava, Czech Republic |
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Photodissociation of rare gas ionic trimers.
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| Ivan JANECEK | University of Ostrava, Ostrava, Czech Republic |
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Fragmentation dynamics of the singly ionised rare-gas tetramers.
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| Piotr JANKOWSKI | Nicolaus Copernicus University, Torun, Poland |
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Spectroscopy of the H2-CO van der Waals complex based on the ab initio
interaction energy surface.
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| Frantisek KARLICKY | University of Ostrava, Ostrawa, Czech Republic |
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Solid and gas phase properties of argon as a test of ab initio three-body potential.
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| Stanislav KEDZUCH | Institute of Inorganic Chemistry SAS, Bratislava, Slovakia |
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Beyond the Standard Approximation in CC-R12 Theory:On the Importance of One-Particle Terms.
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| Stanislav KOMOROVSKY | Institute of Inorganic Chemistry SAS, Bratislava, Slovakia |
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DKS2-RI: Dirac-Kohn-Sham Resolution of Identity Method. Part I.
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| Chengbin LI | J.Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic |
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The effect of the Al local density on the geometry of Al in the framework of silicon rich zeolites.
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| Alejandro LOPEZ-CASTILLO | University of Vienna, Vienna, Austria |
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A sequential Monte Carlo-Quantum Mechanics study of the solvatochromic shift of the pi -> pi* transition in the
all-trans-pentadieniminium-cation induced by water and chloride counterion interactions.
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| Miroslav MEDVED | Matej Bel University, Banska Bystrica, Slovakia |
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NLO Response of Small Polymethineimine Oligomers: a CCSD(T) study.
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| Artur MICHALAK | Jagiellonian University, Cracow, Poland |
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Natural orbitals for chemical valence as a tool for a description of bonding
in transition metal complexes.
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| Petr MILKO | J.Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic |
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Ab initio and semi-empirical treatment of the spin-orbit interaction in small
ionic krypton clusters.
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| Filip PAWLOWSKI | Kazimierz Wielki University, Bydgoszcz, Poland |
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CC3 response theory - a perfect marriage.
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| Konrad PISZCZATOWSKI | University of Warsaw, Warsaw, Poland |
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The DPT--SAPT approach to the relativistic
interaction energy of hydrogen atoms.
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| Lukasz RAJCHEL | University of Warsaw, Warsaw, Poland |
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Interaction Between Two Spin-Polarised Transition Metal Atoms.
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| Matthias RUCKENBAUER | University of Vienna, Vienna, Austria |
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A Surface-hopping Simulation of the Photodynamics of the all-trans-Pentadieniminium-cation.
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| Jan SMYDKE | J.Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic |
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Multi-reference Brillouin-Wigner CCSD - Analytic Gradient of Energy.
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| Daniel TUNEGA | University of Vienna, Vienna, Austria |
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Computer simulations of clay mineral surfaces and interfaces.
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| Jan WASILEWSKI | Nicolaus Copernicus University, Torun, Poland |
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Evolution of orbital spaces along potential curves for diatomic molecules. A comparative study
of Hartree-Fock, Kohn-Sham, Brueckner and multiconfigurational orbital spaces.
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Poster Session B
| Adelia AQUINO | University of Vienna, Vienna, Austria |
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Modeling of the surface of the mineral goethite.
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| Tomasz BOROWSKI | Institute of Catalysis and Surface Chemistry PAS, Cracow, Poland |
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DFT Studies on the Reaction Mechanisms of Intra- and Extra-Diol Dioxygenases.
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| Jiri BRABEC | J.Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic |
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Automatic synthesis of Multireference Brillouin-Wigner Coupled Cluster method code by Tensor Contraction Engine.
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| Henryk CHOJNACKI | Wroclaw University of Technology, Wroclaw, Poland |
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Electronic Structure of Some Model Anticancer Molecular Systems. Possible Role of Relativistic Effects.
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| Robert W. GORA | Wroclaw University of Technology, Wroclaw, Poland |
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On the influence of intermolecular interactions on
the electric properties of molecular aggregates.
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| Ireneusz GRABOWSKI | Nicolaus Copernicus University, Torun, Poland |
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Different second order correlation potentials in Ab initio DFT.
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| Pawel HEJDUK | Institute of Catalysis and Surface Chemistry PAS, Cracow, Poland |
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Electronic structure of V2O5 - DFT study of low-indices surfaces.
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| Stanislav KOMOROVSKY | Institute of Inorganic Chemistry SAS, Bratislava, Slovakia |
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DKS2-RI: Dirac-Kohn-Sham Resolution of Identity Method. Part II.
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| Tatiana KORONA | University of Warsaw, Warsaw, Poland |
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One-Electron Properties and Electrostatic Interaction Energies from the
Expectation Value Expression and Wave Function of the Singles and Doubles
Coupled Cluster Theory.
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| Katarzyna KOWALSKA | University of Silesia, Katowice, Poland |
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Electronic states of the ozone molecule with the coupled cluster method.
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| Stanislaw KUCHARSKI | University of Silesia, Katowice, Poland |
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EOMCCSDT calculations for open shell systems.
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| Vladimir LUKES | Slovak Technical University, Bratislava, Slovakia |
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Theoretical study of oligophenylenes and methylene bridged oligofluorenes.
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| Katarina MATUSZNA | Slovak University of Technology, Bratislava, Slovakia |
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Theoretical Study of Diphenylamine and Pyracylene Derivatives.
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| Leszek MEISSNER | Nicolaus Copernicus University, Torun, Poland |
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A matrix coupled-cluster correction to multi-reference configuration interaction method.
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| Matus MILKO | Institute of Inorganic Chemistry SAS, Bratislava, Slovakia |
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On the accuracy of density fitting in calculation of two electron
repulsion integrals in periodic systems.
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| Wawrzyniec NIEWODNICZANSKI | Wroclaw University of Technology, Wroclaw, Poland |
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Electronic structure of pyridinium N-phenolate betaine dye.
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| Tadeusz PLUTA | University of Silesia, Katowice, Poland |
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Electric dipole polarizabilities of substituted ethylene.
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| Mariusz RADON | Jagiellonian University, Cracow, Poland |
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Peculiarities of the Electronic Structure of Cytochrome P450
Active Site (Compound I) - DFT and CASPT2 Modeling.
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| Dorota RUTKOWSKA-ZBIK | Institute of Catalysis and Surface Chemistry PAS, Cracow, Poland |
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DFT Description of Oxygen Activation Process on Co, Mn, Mo Porphyrins.
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| Anna STRADOMSKA | Jagiellonian University, Cracow, Poland |
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Spectroscopy of molecular crystals with strong exciton-photon coupling.
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| Krzysztof STRASBURGER | Wroclaw University of Technology, Wroclaw, Poland |
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Tampering with the adiabatic approximation.
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| Maciej SZALENIEC | Inistitute of Catalysis and Surface Chemistry PAS, Cracow, Poland |
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Application of Artificial Neural Network's systems basing on DFT parameters and Molecular
Field Analysis to prediction of Ethylbenzene Dehydrogenase reaction kinetics.
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| Stefan VARGA | Institute of Inorganic Chemistry SAS, Bratislava, Slovakia |
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Density fitting in grid-free DFT of extended systems with translational periodicity.
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| Gunter ZECHMANN | University of Vienna, Vienna, Austria |
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Ab initio nonadiabatic photodynamics of from polar pi-bonds.
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