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Seminar & Event Detail

Open seminar

Lecture Title "Theoretical and Computational Chemistry of Complex Systems"
Date Thursday 18 July 2019 13:30 to 18:00
Place

IMS Research Building Room 201

Summary

program

13:30-13:40

Opening Address
Masahiro Ehara (IMS, RCCS) 

Shigeyoshi Sakaki (Kyoto University)

"Theoretical/computational Study and Complex System"

Chair: Michiko Atsumi (University of Oslo) 
13:40-14:00 JiaJia Zheng (Kyoto University)
"Gas Adsorption and Separation by Soft Metal-Organic Framework:Theoretical Insight"
14:00-14:30 Kenji Iida (IMS)
"Massively Parallel Calculations for Photoexcited Electron Dynamics in Nanostructures"
14:30-15:00 Maxim Shishkin (Kyoto University)
"DFT+U Method: Parameterization, Extensions and Applications"
15:00-15:20  Coffee Break & Photo
Chair: Masahiro Ehara (IMS, RCCS)
15:20-15:40 Masayuki Nakagaki (Kyoto University)
"Photophysics of Transition Metal Complex in Crystal: Periodic-QM/MM Approach"
15:40-16:10 Minori Abe (Tokyo Metropolitan University) "Theoretical Calculations of Uranium Isotope Fractionation Caused by Bacteria"
16:10-16:40 Ryoichi Fukuda (Kyoto University)
"Quantum Chemistry for Confined Molecular and Electronic Structures with XP PCM"
16:40-17:20 Erik Tellgren (University of Oslo)
"Unifying Kinetic Energy Density and Current Density in Density-Functional Theory"
17:20-18:00 Discussion for Collaborations
18:00 Mixer

 

Contact

Masahiro, Ehara (Institute for Molecular Science)
E-mail: ehara_at_ims.ac.jp ("_at_"=@)
Tel: 0564-55-7461