Monday, May 21

 

08:00‑09:00 –  Registration

 

Session I  Fundamentals Chair: Zdeněk Havlas

 

09:00 – 09:10  Welcome Address

09:10 – 09:45  IL1: Gernot Frenking: Travelling in Valence Space

09:45 – 10:10  OC1: Hiroshi Nakatsuji: General electronic structure theory covering exact and variational solutions of the Schrödinger equation

10:10 – 10:35  OC2: Josef Michl: Optimal Packing of Chromophores for Singlet Fission

 

10:35 – 11:00  Coffee Break

 

Session II Quantum Theory and Method Development Chair: Petr Čárský

 

11:00 – 11:35  IL2: Mihaly Kallay: Dual basis set approach for density functional and wave function embedding schemes

11:35 – 12:00  OC3: Lukáš Bučinský: Fission of time reversal & additivity. General quantum symmetry of open shell systems

12:00 – 12:25  OC4: Ondřej Demel: Domain-based Local Pair Natural Variant of Mukherjee's Multireference Coupled Cluster Method

12:25 – 12:50  OC5: Akitomo Tachibana: New complete predictions of the double-slit phenomenon and the Einstein-Podolsky-Rosen (EPR) measurement by Quantum Electrodynamics (QED)

 

12:50‑14:00     Lunch

 

Session III Materials and Surfaces Chair: Miroslav Urban

 

14:00 – 14:25  OC6: Michal Otyepka: Understanding Synthesis and Properties of Covalently Functionalized Graphenes Prepared from Fluorographene

14:25 – 14:50  OC7: Atsushi Ishikawa: NO + CO Reaction on Rh Surface: DFT Investigation Combined with Microkinetic Analysis

14:50 – 15:15  OC8: Ivan Štich: Many-body quantum Monte Carlo study of 2D materials: cohesion and band gap in single-layer phosphorene

15:15 – 15:40  OC9: Shozo Yanagida: Molecular modeling of van der Waals and Coulomb interactions in amorphous materials: Predictions of benzene aggregates in liquid state

 

 

15:40 – 16:05  Coffee Break

 

Session IV Biological Systems and Their Mimics Chair: Susumu Okazaki

 

16:05 – 16:30  OC10: Kazunari Yoshizawa: Quantum chemical studies on catalytic and enzymatic reactions mediated by transition-metal complexes

16:30 – 16:55  OC11: Hisashi Okumura:  Molecular dynamics simulations of A β amyloid fibrils

16:55 – 17:20  OC12: Lukasz Cwiklik: BODIPY derivatives for photodynamic therapy: a theoretical approach

17:20 – 17:45  OC13: Vladimír Sládek: Think protein? Think network! ~ Graph analysis to reveal physics of protein communication

 

17:45 – 21:30  Poster Session + Welcome Drink and Snacks

 

 

 

Tuesday, May 22

 

Session V Reaction Networks and AI Chair: Jiří Pittner

 

09:00 – 09:35  IL3: Markus Reiher: Automated and Interactive Exploration of Catalytic Processes

09:35 – 10:00  OC14: Hiromi Nakai: Artificial Intelligence for Quantum Chemistry

10:00 – 10:25  OC15: Tetsuya Taketsugu: Dynamic Reaction Routes beyond the IRC network

10:25 – 10:50  OC16: Masataka Nagaoka: A Computational Molecular Technology of

Complex Chemical Reaction Systems: Red Moon Methodology - Its Theoretical Treatment and Applications

 

10:50 – 11:15  Coffee Break

 

Session VI Correlated Quantum Chemical Methods Chair: Jozef Noga

 

11:15 – 11:50  IL4: Péter Surján: Large Order Perturbation Theory, Convergence

Issues, Resummation and Extrapolation of Low-order Results

11:50 – 12:15  OC17: Libor Veis: Local fermionic orbital optimization and coupled clusters tailored by matrix product state wave functions

12:15 – 12:40  OC18: Tsuyoshi Kato: Development of a dynamical effective potential theory for multi-configuration wave functions

 

 

Lunch (12:40‑14:00)

 

Session VII Photodynamics and Excited States Chair: Koichi Yamashita

 

14:00 – 14:25  OC19: Kazunaka Endo: Analysis of valence XPS and AES of C, N, O, and F-containing substances by DFT calculations using the model molecules

14:25 – 14:50  OC20: Petr Slavíček: Optimal Tuning for Range-Separated Hybrid Functionals in Solutions

14:50 – 15:15  OC21: Miroslav Medveď: Donor-acceptor Stenhouse adducts (DASAs): Disentangling the photoswitching mechanism

15:15 – 15:40  OC22:   Takeshi Sato: Time-dependent optimized coupled-cluster method for

intense laser-driven multielectron dynamics

 

 

15:40 – 16:05  Coffee Break

 

Session VIII Relativity, Spins and Quantum Interference Chair: Vladimír Malkin

 

16:05 – 16:30  OC23: Stanislav Komorovský: Advances in the calculation of excitation energies in the framework of relativistic four-component TDDFT theory

16:30 – 16:55  OC24: Kenji Sugisaki: Implementation of Quantum Algorithms for Quantum Chemical Calculations on Quantum Computers: Full-CI for Open Shell Molecules

16:55 – 17:20  OC25: Jan Vícha: Electronic-Structure Relationship of Spin-Orbit-Induced Heavy Atom on the Light Atom NMR Chemical Shifts Across the Periodic Table

17:20 – 17:45  OC26: Satoshi Yabusita: Theoretical study of quantum interference effects in photodissociation reactions

 

 

Wednesday, May 23

 

 

Session IX Chemical Theory and Fundamentals Chair: Masahiro Ehara

 

09:00 – 09:35  IL5: Ireneusz Grabowski: Accurate ionization energies via an efficient spin-component-scaled ΔMP2 procedure.

09:35 – 10:00  OC27: Seiichiro Ten-no: Selected coupled-cluster approaches from stochastic and deterministic algorithms

10:00 – 10:25  OC28: Roman Čurík: Resonant negative-ion states determined by methods of analytic continuation

10:25 – 10:50  OC29: Ryoichi Fukuda: Pressure effect on chemical reaction studied with

molecular quantum chemistry

 

 

10:50 – 11:15  Coffee Break

 

Session X Materials and Soft Matter Chair: Ivan Černušák

 

11:15 – 11:40  OC30: Roman Martoňák: Quantum and classical ripples in graphene

11:40 – 12:05  OC31: Shinji Saito: Supercooled water: Structure, dynamics, and glass transition

12:05 – 12:30  OC32: Michal Straka: Endohedral Fullerenes: From Chemical Bonding to Molecular Electronics

12:30 – 12:55  OC33: Azusa Muraoka: Solvent Effects on the Helical Inversion of Dynamic Helical Polymers

 

 

12:55‑14:00     Lunch

 

14:15‑19:00     Free afternoon, Prague Tour

 

19:00 –      Conference Dinner

 

 

Thursday, May 24

 

Session XI Catalysis, Solids, Informatics and Self-Assembly Chair: Masayoshi Nakano

 

09:00 – 09:25  OC34: Shigeyoshi Sakaki: Theoretical Approach toward d-Electron System: From Molecular Catalysts to Molecular Crystals and MOFs

09:25 – 09:50  OC35: Jiří Klimeš: Towards an accurate theoretical description

of molecular solids

09:50 – 10:15  OC36: Hirofumi Sato: Self-assembly process at molecular level

10:15 – 10:40  OC37: Tomáš Bučko: Finite-Temperature Investigation of Clean and Cesiated Molybdenum Surfaces

10:40 – 11:05  OC38: Manabu Sugimoto:  Concepts, Methods, and Applications of

Electronic-Structure Informatics

 

 

11:05 – 11:25  Coffee Break

 

Session XII Bionorganic Systems and Reactivity Chair: Lubomír Rulíšek

 

11:25 – 11:50  OC39: Matthias Ullmann: Breaking the Aromaticity: Computational Study of the Mechanism of Benzoyl-CoA Reduction by a Tungsten-Enzyme

11:50 – 12:15  OC40: Martin Srnec: Beyond the Classical Thermodynamic Contributions to H-Atom Abstraction Reactivity

12:15 – 12:40  OC41: Jaroslav Burda: The Thermodynamic and Kinetic Description of the Reactions in Solutions with Constant pH

12:40 – 13:05  OC42: Pavel Hobza: Ground state of iron(II)phthalocyanine and its covalently and noncovalently bound complexes: theoretical and experimental study

13:05 – 13:10  Concluding Remarks

 

Lunch (13:10‑14:15)

 

14:15-        Departure