Conference Program

Preliminary program

October 11, Sunday
11:00 Registration
13:00 Lunch (90 min.)
14:30 Opening
14:50 Hiroshi Nakatsuji: New Possibilities of the Free-Complement Theory
15:15 Lubomír Rulíšek: Macrocycle Conformational Sampling Using Accurate DFT-D3/COSMO-RS Methodology
15:40 Miroslav Urban: From Au(n) Clusters with Closed Shell and Open Shell Ligands toward "Golden" Analogues of Hydrocarbons
16:05 Coffee break
16:25 Shigeyoshi Sakaki: Bonding Nature, Reactivity and Catalysis of M-M Multiple Bond: Theoretical Study
16:50 Ivan Štich: Chemistry Insights into Nanomanipulation of Atoms on Surfaces: Cu and Co on Oxidized Copper Surfaces
17:15 Takao Tsuneda: Reconsideration of Chemical Reactivity Indices
17:40 Break (10 min.)
17:50 Pavel Hobza: σ-hole Bonding
18:15 Susumu Okazaki: Potential of Mean Force between Poliovirus Capsid and its Receptor CD155 Based on Large-Scale and All-Atomistic Molecular Dynamics Calculations
19:00 Welcome reception

October 12, Monday
8:00 Breakfast
9:00 Tetsuya Taketsugu: Ab Initio Excited-State Molecular Dynamics Approach to Photoreactions
9:25 Yuko Okamoto: Generalized-Ensemble Simulations of Classical and Quantum Molecular Systems
9:50 Vladimír Lukeš: Applicability of Modern Quantum Chemical Calculations in the Development of Organic Optoelectronic Materials
10:15 Petr Slavíček: Nuclear Quantum Effects in Electronic Spectroscopy
10:40 Coffee break
11:10 Kazuhide Ichikawa: Study of Spacetime-Resolved Simulation Method Based on QED
11:35 Stanislav Komorovský: Advances in Relativistic Four-Component DFT Calculations of Magnetic Properties
12:00 Masahiko Hada: Nuclear Volume Effect in Equilibrium Constant of Isotope Exchange Reaction
12:25 Masanori Tachikawa: First-principles Calculation for Positron Binding to Molecules
13:00 Lunch (90 min.)
14:30 Hirohiko Kono: Strand Breaks in Model DNAs Induced by the Charge and Energy Transfer among Nucleotides
14:55 Jaroslav Burda: Selected Interactions of Anticancer Metallodrugs with Biomolecules; QM and Combined QM/MM MD Umbrella Sampling Apporaches
15:20 Yasuteru Shigeta: Simple Conformational Search Algorithms For Protein Folding
15:45 Coffee break
16:05 Josef Michl: Singlet Fission
16:30 Koichi Yamashita: Carrier Dynamics of Organic-Inorganic Metal Halide Perovskite Semiconductors
16:55 Zdeněk Havlas: Towards Structure Design Rules for Singlet Fission (Ethylene Dimer Model)
17:20 Break (10 min.)
17:30 Koji Yasuda: Theoretical Analysis of the Electron Injection Rate in the Dye-Sensitized Solar Cells
17:55 Yutaka Imamura: Theoretical Study on Organic Materials for Next Generation Solar Cells
18:30 Dinner
19:45 Poster Session

October 13, Tuesday
8:00 Breakfast
9:00 Masahiro Ehara: Recent Developments and Applications of SAC-CI
9:25 Takeshi Yanai: Advanced Multireference Theory Using Ab Initio Density Matrix Renormalization Group
9:50 Michal Repiský: Molecular Property Calculations from Relativistic Time-Domain Electronic Dynamics
10:15 Jakub Chalupský: From Energy to Properties Evaluation within the DMRG-CASSCF/CASPT2 Framework
10:40 Coffee break
11:10 Petr Čárský: Evaluation of Exchange Integrals by Fourier Transform of the 1/r Operator on Graphical Processing Units – a Promising Tool for Applications in Nanolithography
11:35 Hiroyuki Nakashima: Solving the Schrodinger Equations and Constructing their Accurate Database from Interstellar Molecules to General Organic and Inorganic Molecule
12:00 Jan Řezáč: Cuby - Ruby Framework for Computational Chemistry
12:25 Yuriko Aoki: Linear Scaling Method for Large Systems and its Applications to Nano-Bio Systems
13:00 Lunch (90 min.)
14:50 Cultural program and scientific discussions

October 14, Wednesday
8:00 Breakfast
9:00 Masayoshi Nakano: Nonlinear Optical Properties of Open-Shell Singlet Molecular Systems
9:25 Miroslav Medved: Electronic and Vibrational NLO Properties of Charge-Transfer NMB-TCNE Complexes
9:50 Jiří Pittner: Molecular Dynamics with Non-Adiabatic and Spin-Orbit Effects
10:15 Markéta Munzarová: Mechanisms of Spin-Orbit NMR Shielding in Transition-Metal Complexes
10:40 Coffee break
11:10 Tomáš Bučko: Negative Thermal Expansion of ScF3: Insights from Density-Functional Molecular Dynamics in the Isothermal-Isobaric Ensemble
11:35 Roman Martoňák: Ab Initio Studies of Pressure-Induced Structural Transformations in Solids
12:00 Nurbosyn Zhanpeisov: Structure and Chemical Activity of Complex Modified Catalists: A Theoretical DFT Study
12:25 Dana Nachtigallová: Computational Studies of Spectroscopic Properties of Hydrocarbons at the Air-Ice Interface
13:00 Lunch (90 min.)
14:30 Satoshi Maeda: Global Reaction Route Mapping (GRRM) Strategy for Systematic Understanding of Photochemical Reactions
14:55 Yu Takano: Theoretical Analysis of the Electronic Asymmetry of the Special Pair Cation Radical in the Photosynthetic Reaction Center
15:20 Martin Srnec: Variable Temperature Hydrogenation/Dehydrogenation Methodology for Accurate Predictions of One-Electron Reduction Potentials in Aqueous Solutions
15:45 Ondrej Gutten: Competition among Metal-Ions for Binding Sites (The Quest for a Tool of Choice)
17:00 Departure from the Castle

October 15, Thursday
9:00 - 16:00 Exchange of research ideas and excursion including scientific institutions of Bratislava.