CESTC meeting 2018
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Sunday, September 9

14:00 Registration
15:50 Opening
Session I
Chairman: Bogumil Jeziorski
16:00 Krupicka Martin Mechanochemical indicators
16:40 Budzak Simon Excited state properties as a key to understand molecular probes
17:20 Nachtigallova Dana Excited States of Polycyclic Aromatic Systems
17:40 Sapunar Marin Computation of many-electron wave function overlaps for photochemical studies
18:00 Dinner
20:00 Poster Session A
Monday, September 10

Session II
Chairman: Miroslav Urban
08:20 Repisky Michal All-electron fully relativistic Kohn–Sham theory for solids based on the Dirac–Coulomb Hamiltonian and Gaussian-type functions
09:00 González Leticia Excited state dynamics of transition metal complexes
09:40 Pašteka Lukáš Félix Reuniting theory and experiment, the case study on gold
10:00 Tecmer Paweł Unconventional electronic structure methods in actinide chemistry
10:20 Coffee Break
Session III
Chairman: Peter Surjan
10:50 Klimes Jiri Towards an accurate theoretical description of molecular solids
11:30 Červinka Ctirad Towards reasonable ab initio sublimation pressures for molecular crystals
11:50 Loboda Oleksandr Fragment-Based DFT methods for Molecular Crystals
12:10 Lunch
Session IV
Chairman: Leticia González
14:00 Tkatchenko Alexandre The Promise and Rise of Machine Learning in Chemistry and Physics
14:40 Poliak Peter Thermodynamics of radical scavenging activity of selected carotenoids
15:00 Vazdar Mario Arginine “Magic”: Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides
15:20 Rubes Miroslav Theoretical description of CO adsorption in H-FER zeolite
15:40 Coffee Break
Session V
Chairman: Miroslav Medveď
16:10 Lesiuk Michal Approximate coupled-cluster schemes with singular-value decomposition of the triple excitations amplitudes
16:50 Korona Tatiana Energy and density partitioning as tools for investigations of intermolecular complexes - several case studies
17:10 Śmiga Szymon Approximate solution of Coupled Cluster equations: Application to the Coupled Cluster Doubles method and non-covalent interacting systems.
17:30 Szabados Ágnes Geminal PT based on the UHF wavefunction
17:50 Novotny Jan Interpreting NMR parameters of metal complexes using relativistic DFT calculations
18:10 Dinner
20:00 Poster Session B
Tuesday, September 11

Session VI
Chairman: Stanisław Kucharski
08:20 Szidarovszky Tamás Rovibronic spectra of light-dressed molecules
09:00 Madsen Georg Phonon Superscatterers
09:40 Ponzi Aurora Study of dynamical observables involved in photoionization process
10:00 Černušák Ivan Raman spectroscopic study of polysulfanes in natural fluid inclusions
10:20 Coffee Break
Session VII
Chairman: Jiri Pittner
10:50 Legeza Örs Coupled-Cluster Method Tailored by Tensor-Network States in Quantum Chemistry
11:30 Boguslawski Katharina Tailored Coupled Cluster approaches to model strong correlation across the periodic table
11:50 Margócsy Ádám Multiple bond breaking with APSG based correlation methods
12:10 Lunch
13:30 Excursion
18:30 Conference Dinner
Wednesday, September 12

Session VIII
Chairman: Anne-Marie Kelterer
08:40 Izsak Robert Wave Function Methods for Excited States and Spectroscopic Applications
09:20 Zalesny Robert Nonempirical simulations of two-photon electronic absorption spectra of molecules in solution
10:00 Varga Stefan Infinite lattice sums with Bloch phase factors
10:20 Coffee Break
Session IX
Chairman: Péter G. Szalay
10:50 Fedorov Dmitry A new point of view on the van der Waals radius
11:10 Malček Michal Theoretical study of Ru- and Mn-based coordination compounds with biological activity
11:30 Niksic-Franjic Ivana Mechanisms and kinetics of charge transfer processes in aqueous reactions of free radicals
11:50 Closing
12:00 Lunch and departure