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演 題 |
「Theoretical and Computational Chemistry of Complex Systems」 |
日 時 |
2019年07月18日(木) 13:30
より 18:00 まで
|
場 所 |
分子科学研究所 研究棟201号室
|
概 要 |
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 |
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お問合せ先 |
江原正博 分子科学研究所
E-mail: ehara_at_ims.ac.jp ("_at_"=@)
Tel: 0564-55-7461
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