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| DAY 1 - AUGUST 4, WEDNSEDAY |
| 08:00 - |
Registration Desk Open |
| 09:00 - 09:20 |
Oepning Ceremony
Chair : Y.S.Kim
M.C.Chang
H. Wakita
Joon Taek Park (President of Korea Basic Science Institute) |
| 09:20 - 10:20 |
Plenary Session 1
Chair : Hisanonu Wakita
Keynote : Di Zhang (Shanghai Jiao Tong University, China)
Study on Morph-genetic Materials Derived from Natural Materials |
| 10:20 - 11:20 |
Keynote Lectures
Chair: Jun Onoe
Invited Speaker(1) : Jun Kawai (Kyoto University, Japan)
On the Calculation of Core-Valence-Valence Auger Spectra |
Invited Speaker(2) : Tsutomu Kurisaki, Yasuyuki Sakogawa, and Hisanobu Wakita
(Fukuoka Univ, Japan)
The Characterization of Spectroscopy using Liquid Cell SystemLight Element Ions in Aqueous Solution by Soft X-ray Absorption |
Invited Speaker(3) : Jun Yasui (CANON INC. , Japan)
Polynomial Expressions of Molecular Integral Functionals over Slater-Type-Orbitals and Its Application to the Extension of Hartree-Fock-Roothaan Equation |
| 11:20 - 11:40 |
Coffee Break |
| 11:40 - 12:40 |
Keynote Lectures
Chair: Dong Yoon Lee |
Invited Speaker(4) : Kimichika FUKUSHIMA(Advanced Reactor System Engineering DepartmentToshiba Nuclear Engineering Service Corporation, Japan)
Atom-atom interaction potential by the Gaussian Quadrature and classical molecular dynamics |
Invited Speaker(5) : Yoshiyuki Kowada (Hyogo University of Teacher Education, Japan)
Development of the SCAT Code with flexible well potential |
Invited Speaker(6) : Myung Chul Chang (Kunsan National University, South Korea)
Structural analysis of Al2TiO5 at room temperature and at 600” by DV-Xメ approach (II) |
| 12:40 - 13:30 |
Lunch |
| 13:30 - 14:00 |
Keynote Lectures
Chair: Yasuji Muramatsu |
Invited Speaker(7) : Sunao Sugihara, Chikashi Suzuki and Kenji Hatanaka
(Kanagawa University, Japan Atomic Energy Agency, MCM Co. Ltd, Japan)
Analysis of Minimal Catalyst Water by Using the Discrete Variational Xメ Method and the Application of Activated Polyethylene Film in Wrapping Foods |
| 14:00 - |
Poster Sessions 1-27 (short presentation 3 minutes each)
Chair: Masataka Mizuno , Tomohiko ISHII, Genta SAKANE |
| 15:30 - 18:00 |
Coffee and Poster Sessions |
| 19:00 |
Welcome Reception |
| DAY 2 - AUGUST 5, THURSDAY |
| 08:00 - |
Registration Desk |
| 09:00 - 10:00 |
Plenary Session 2
Chair: Jun Kawai
Keynote : Kazuyuki TATSUMI (Nagoya University, Japan)
Recent Progress in the Synthesis of Fe/S Clusters Relevant to the Active Sites of Reductases |
| 10:00 - 11:10 |
Keynote Lectures
Chair: Yoshiyuki Kowada |
Invited Speaker(8) : Masataka Mizuno and Hideki Araki (Osaka University, Japan)
Invited Chemical bonding and positron lifetimes in FeSi2. |
Invited Speaker(9) : Sohee Park, Ki Jeong Kong, Hye Mi So, Jeong O Lee, Hyunju Chang
(Nano-Bio Fusion Research Center, Korea Research Insitute of Chemical Technology)
First-principles calculations of electrophilic molecules on the carbon nanotubes |
Invited Speaker(10) : J. Onoe, A. Takashima, T. Nishii(1Tokyo Institute of Technology, JPN)
In situ infrared spectroscopic and density-functional studies of the cross-linked structure of one-dimensional metallic C60 polymer |
| 11:10 - 11:30 |
Coffee Break |
| 11:40 - 12:40 |
Keynote Lectures
Chair: Myung Chul Chang |
Invited Speaker(11) : Katsumi Nakagawa (Canon Inc. Medical Imaging Strategic Planning Div. , Japan)
The sample point design and the performance of DV-Xa calculation |
Invited Speaker(12) : Tomohiko ISHII, Shino TSUBOI, and *Genta SAKANE(Kagawa University, * Okayama University of Science, Japan)
Modifying the Ligand Field Splitting |
Invited Speaker(13) : Hong Seok KANG (Jeonju University, Japan)
Physicochemical, Electronic, and Quantum Conductive Properties of Low-dimensional Nanomaterials |
| 12:40 - 13:30 |
Lunch
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| 13:30 |
Conference Photo |
| 14:00 - 19:00 |
Excursion |
| 20:00
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Banquet |
| DAY 3 - AUGUST 6, FRIDAY |
| 08:00 - |
Registration Desk |
| 09:00 - |
Keynote Lectures
Chair:F. Fukushima |
Preliminary short speaker : Hirohiko Adachi
On the early stage of DV-Xメ study made by Prof. Morinaga |
Invited Speaker(14) : Dr. Masahito YOSHINO (Nagoya University, Japan)
Chemical Bonding in Perovskite-type Oxides : under Prof. Morinaga's guidance |
| 09:30- |
Plenary Session 3
Chair:Hirohiko Adachi
Keynote : Masahiko MORINAGA (Nagoya University, Japan)
Electronic Approach to Alloy Design |
| 10:30 |
Keynote Lectures
Chair : Masahito YOSHINO |
Invited Speaker(15) : Kazuyoshi Ogasawara( Kwansei Gakuin University, JAPAN)
Toward the 3D visualization of relativistic wave functions for intuitive understanding |
| Invited Speaker(16) : Prof. Masao Takahashi (Osaka University, Japan) |
Invited Speaker(17) : Prof. Masao Morishita (University of Hyogo, Japan)
Extending Frontier by DV-Xメ Method and Growth of the Society |
Invited Speaker(18) : Dr. Dong-Yoon Lee (Korea Electrotechnology Research Institute, Korea)
Application of DV-Xメ Method for nano material design in dye-sensitized solar cell |
Invited Speaker(19) : Prof. Mamoru Kitaura (Yamagata University, Japan)
Spectral analysis of optical data in solids state spectroscopy and better understanding of their local electronic structures |
Invited Speaker(20) : Dr. Hisashi Yoshida (NEC Lighting, Ltd. , Japan)
The Software development and current status of DVME method |
| 12:30 - |
DV-XA Award (Sunao Sugihara) and Closing Address (Hisanobu Wakita) |
| 13:00 |
Lunch |
| POSTER SESSIONS |
POSTER 1. Yosuke Ishii, Shinji Kawasaki (Nagoya Institute of Technology, Japan) :
Synthesis of peripentacene by fusing pentacenes and its electronic structure |
POSTER 2. Shigeki Okada, Iori Tanimura, Masayuki Matsutani, Kazuki Higashiura and Kazuyoshi Ogasawara( Kwansei Gakuin University, JAPAN) :
First-principles calculation of transition-metal L2,3-edge X-ray absorption near-edge structures for TiO2, VO2 and CrO2 |
POSTER 3. Deok-Yong Cho ( Seoul National University, Korea) :
Electronic Aspect of Local Structural Transition in ZrO2 Thin Film |
POSTER 4. Daisuke Sato, Ami Ishikura, Shota Minami, Kazuki Higashiura and Kazuyoshi Ogasawara ( Kwansei Gakuin University, JAPAN) :
First-principles calculation of absorption spectra for V3+ in YAG, Co2+ in YAG and Co2+ in spinel |
POSTER 5. Hiroya Tanaka and Yasuji Muramatsu( University of Hyogo, JSPAN) :
X-ray Absorption Spectra in the CK Region of Dicarboxylic Acids |
POSTER 6. Shogo Horii, Atsushi Hanafusa, and Yasuji Muramatsu(University of Hyogo, Japan) :
Cluster Modeling of Boron Oxide for the X-Ray Spectral Analysis using the DV-Xa Molecular Orbital Method |
POSTER 7. A. Nishioka*, M. Takao, N. Kambara, Y. Hayafuji(Kwansei Gakuin University Japan) :
Electronic Structures of quasi one-dimensional silicon semiconductors |
POSTER 8. H. Hatanaka*, N. Kambara, Y. Hayafuji (Kwansei Gakuin University , Japan) :
Ab initio calculations of activation energies for an interstitial impurity in Si clusters |
POSTER 9. N. Nishio*, M. Miyata, N. Kambara, Y. Hayafuji (Kwansei Gakuin University, Japan) :
First-principles calculations of Acceptor-Donor complexes in 4H-SiC |
POSTER 10. Y. Kubo*, N. Kambara, Y. Hayafuji(Kwansei Gakuin University, Japan) :
Designing band structures of graphene by hydrogen termination |
POSTER 11. K. Yamamoto*, T. Kitagawa and Y. Hayafuji(Kwansei Gakuin University, Japan) :
Electronic state calculations of a nanoscale ferroelectric BaTiO3 with multi-domains |
POSTER 12. Hikari Nagoshi, Sayuri Nakata, Kosuke Tsujikawa, Kazuki Higashiura and Kazuyoshi Ogasawara ( Kwansei Gakuin University, JAPAN) :
First-principles calculation of absorption spectra for Cr3+ in beryl , V3+ in beryl and V3+ in ?-Al2O3 |
POSTER 13. Motoki Iwase1, Shinichiro Kokubu1; Keiji Yamada2, Tsutomu Kurisaki1, and Hisanobu Wakita
(Fukuoka Univ.1, Advanced Materials Institute, Fukuoka Univ.2, Japan) :
Electronic Structure of Phosphorus-doped TiO2 with visible-light photocatalytic activity |
POSTER 14. So KATAOKA, Tomohiko ISHII, Yuji WATANABE, Arisa YAMASAKI, *Genta SAKANE
(Kagawa University, *Okayama University of Science , JAPAN) :
Suitable Environment for Quintuple Bond |
POSTER 15. Kazuki Higashiura and Kazuyoshi Ogasawara(Kwansei Gakuin University, JAPAN) :
Predictability of 4f2-4f5d absorption spectra of Pr3+ in fluorides using the relativistic discrete variational multielectron method |
POSTER 16. Kazuki Higashiura and Kazuyoshi Ogasawara( Kwansei Gakuin University, JAPAN) :
Predictability of 4f2-4f5d absorption spectra of Pr3+ in fluorides using the relativistic discrete variational multielectron method |
POSTER 17. Masahiro KENMOTSU, Tomohiko ISHII, Kiyoshi TSUGE1, Yoichi SASAKI2, and Genta SAKANE3 (Kagawa University, Japan) :
Electronic Structure of Emission Wavelength of Binuclear Metal Complex |
POSTER 18. Shinichiro Kokubu, Tutomu Kurisaki and Hisanobu Wakita (Fukuoka University, Japan) :
Characterization of Iron Slags and Lump Found from Reverberatory Furnace Vacant Lot by X-ray Absorption Spectroscopy |
POSTER 19. Yuzuru OGAWA, Tomohiko ISHII, Masahiro KENMOTSU, Yohei WATANABE, and *Genta SAKANE (Kagawa University, Japan) :
Controlling of Color in Organic Compound by means of Electronic Theory |
POSTER 20. K.R Koswattage1,2, Iwao Shimoyama1, Tetsuhiro Sekiguchi1, Yuji Baba1, Kazumichi Nakagawa2
(1Japan Atomic Energy Agency , Kobe University, Japan) :
Site-selective adsorption of atomic deuterium on a hexagonal boron nitride thin film |
POSTER 21. T. Nishida, I. Takahashi, H. Terauchi, Y. Hayafuji(Kwansei Gakuin University,Japan) :
Electronic State Caluculations of Perovskite and Perovskite-related Oxides |
POSTER 22. Yasuhiro TAHARA1, Tomohiko ISHII1, Masatsugu YAMAJI1,2, Yuji WATANABE1,2 Kei TAKESHITA3,
Shigehiro KAMITORI2, Hiromi YOSHIDA2, and Ken IZUMORI4 (Kagawa University, Japan) :
X-Ray Structure Analyses and Electronic Structure of Rare Sugars |
POSTER 23. Ryosuke Watanabe, Tomohiko ISHII, *Genta SAKANE (Kagawa University*Okayama University of Science, Japan) :
Theoretical Study of the ligand Field Splitting of Octahedral ML6 Metal Complexes |
POSTER 24. Yohei WATANABE, Masahiro KENMOTSU, Tomohiko ISHII, *Genta SAKANE(Kagawa University, Japan) :
Electronic Structure and Electronic Theory Prediction of Wavelength of Absorption Spectrum of Photochromic Compound |
POSTER 25. Akifumi YAMAUCHI, Shizuka KAYAHARA, Yasuhiro TAHARA, Tomohiko ISHII, *Genta SAKANE, **Kazuhiro FUKADA, ***Ken IZUMORI
(Kagawa University, Okayama University of Science, Japan) :
Crystal Structure and Electronic Structure of Rare Sugar Superlattice |
POSTER 26. Dae-Hee Won1, Yang-Soo Kim2, Dong-Joo Yoon1, Byung-il Kim3* (Sunchon National University, Korea Basic Science Institute, Korea) :
Development of Ti-Nb-X System Titanium Alloys for Dentals |
POSTER 27. Dong-Joo Yoon1, Dae-Hee Won1, Byung-il Kim2, Hyun-Chol Jung3, Oh-Sung Kweon3 ,
Yeong-Joon Park4, Eung-Beom Lee4 and Yang-Soo Kim5*(Sunchon National University, Korea Basic Science Institute, Korea) :
Mechanical Properties of Low Elastic Modulus Titanium Alloys Using Dv-Xメ Methode for Orthopedics |
POSTER 28. M.Tagaya, T. Ikoma, R. Takeda, T. Yoshioka, F. Minami and J. Tanaka(Tokyo Institute of Technology, Japna) :
Synthesis and characterization of Eu(III)-doped inorganic nanocrystals |
POSTER 29. Yusuke Nakayasu*, Kenta Shimomura, and Yasuji Muramatsu (University of Hyogo,Japan) :
X-Ray Absorption Spectral Analysis in the NK Region of Chromium Nitride (CrN) using the DV-Xメ Molecular Orbital Method |
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