JCS Symposium on Theoretical Chemistry
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Wednesday, May 18

10:00 - 11:00 Registration

Session I
Chairman: Jiří Pittner
11:00 Welcome address
11:10 Hiroshi Nakatsuji Structure of the Exact Wave Function: Locality of the Scaling Operator
11:40 Petr Čársky Prospects of Using Mixed Gaussian and Plane-Wave Basis Sets in Mainstream Quantum Chemistry
12:10 Jozef Noga Orbital Optimized MBPT(2) via Non-Unitary Transformation
12:40 Lunch
Session II (Biomolecular systems)
Chairman: Zdeněk Havlas
14:00 Pavel Hobza Non-Covalent Interactions
14:30 Shigenori Tanaka Large-Scale Ab Initio Simulations for Biomolecular Systems
15:00 Jan Řezáč S66 - New Benchmark Dataset for Non-Covalent Interactions
15:30 Shigeki Yamamoto Peptide Solution Structure based on Raman Optical Activity
16:00 Coffee Break
Session III (Excited States, Molecular Properties)
Chairman: Lubomír Rulíšek
16:20 Shigeyoshi Sakaki Theoretical Study of Dinuclear Transition Metal Complexes: Interesting Electronic Structures and Molecular Properties
16:50 Koji Ohta Two-Photon Absorption Properties of Extended π-Conjugated Molecular Systems
17:20 Jun-ya Hasegawa Excited States of Photo-Functional Proteins: SAC-CI Study
17:50 Young Investigator Award Lecture

18:30 – 19:30 Poster Session I

19:30 – 21:30 Welcome Reception

Thursday, May 19

Session IV (Relativistic Effects)
Chair: Hiroshi Nakatsuji
08:40 Vladimír Malkin Fully Relativistic Calculations of NMR and EPR Parameters
09:10 Ivan Černušák Heavy Iodine in Spotlight
09:40 Miroslav Medveď Second-Order NLO Responses of Halogenated (Poly)Acetylene
10:10 Mojmír Kývala Inverse Heavy-Atom Effect in Conjugated Carbenes, Silylenes, Aldehydes and Ketones
10:40 Coffee Break
Session V (Chemical Dynamics, Photodynamics)
Chair: Miroslav Urban
11:00 Hiroki Nakamura Nonadiabatic Chemical Dynamics: From Basic Theories to Applications
11:30 Vladimír Špirko Nonadiabatic Corrections
12:00 Petr Slavíček Ab Initio Phtodynamics in Condensed Phase
12:30 Lunch
Session VI (Spectroscopy)
Chair: Takeshi Yanai
13:45 Masahiro Ehara Theoretical Spectroscopy on Photo-functional Molecules with SAC-CI
14:15 Štefan Matejčík Interpretation of Mass Spectroscopical Data Using Quantum Chemistry
14:45 Takamasa Momose Cold and Ultracold Molecules: Current Status and Future Perspectives
15:15 Lukáš BučinskýRelativistic Effects in Electron and Spin Densities
15:45 Coffee Break
Session VII (Solid State Chemistry, Surfaces, Functional Molecules)
Chair: Pavel Hobza
16:10 Yuriko Aoki Development of Highly Accurate Elongation Method to Large Systems and its Application to Functional Designs
16:40 Prokopis Andrikopoulos Examining the Role of Zeolitic Oxygens in N2O Decomposition over Fe-ferrierite
17:10 Shinji Tsuneyuki Electronic Structure Calculation of Solids with a Similarity- Transformed Hamiltonian

17:40 – 19:00 Poster Session II

19:00 – 21:00 Conference Dinner (partly sponsored by the Japan Embassy in the Czech Republic)

Friday, May 20

Session VIII (Methods, Fundamentals)
Chair: Jozef Noga
08:40 Takeshi Yanai Advanced Multireference Method for Molecular Quantum Electronic States
09:10 Ryoichi Fukuda Development and Applications of Direct SAC-CI Method
09:40 Hirohiko Kono Response of Molecules to External Fields: Analysis of Time-Dependent Natural Orbitals
10:10 Ondrej Demel Uncoupled Mukherjee's Multireference Coupled Cluster Method with Connected Triecitations
10:40 Coffee Break
Session IX (Methods, Fundamentals)
Chair: Vladimír Kellö
11:00 Mitsutaka Okumura Theoretical investigation for Pseudo Degenerated Multi-electron Systems and Applications for Real Systems
11:30 Libor Veis Quantum Chemistry on Quantum Computers
12:00 Robert Ponec Splitting and/or Formation of Chemical Bonds. Insights from the Momentum Space
12:30 Lunch
Session X (Chemical Reactions)
Chair: Shigeyoshi Sakaki
13:45 Tibor András Rokob Disulfide Activation and Carbon-Sulfur Coupling via Copper(III): Intramolecular Disproportionation of Imine Disulfides
14:15 Tetsuya Taketsugu Extension of Ab initio Molecular Dynamics Approach to Excited-State Reactions and Tunneling Reactions
14:45 Koichi Ohno Automated Global Reaction Route Mapping on the Potential Energy Surface
15:15 Coffee Break
Session XI (Condensed Phase, Functional Materials)
Chairs: Jiří Pittner, Lubomír Rulíšek
15:35 Ondřej Maršálek Hydrogen Forms in Water by Proton Transfer to a Distorted Electron
16:05 Manabu Sugimoto Computational Informatics on Chemical Patterns in Functional Molecules: Toward an Understanding, Predictions, and Design
16:35 Concluding Remarks
17:00 Departure