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This site provides the information on activity and main results of the 3D Active-Site Science Project.  For further information please follow the links listed in the left menu column.


2019/11/20 SPECIAL TOPICS : Japanese Journal of Applied Physics

Special issue of JJAP related to 3D active-site science was published.


 Frontier of active site science: new insights on material functions
Hiroshi Daimon 
Toyota Physical and Chemical Research Institute
Koichi Hayashi Nagoya Institute of Technology
Toyohiko Kinoshita JASRI
Kazuo Tsutsui Tokyo Institute of Technology

Most functional materials include "active-sites", such as dopants, interfaces, or nanoclusters, which are structurally irregular but essential for producing the materials' functions. In the last decade, the structures and properties of these active sites have been understood better with the development of state-of-the art analytical methods, theoretical calculation tools, and fabrication techniques. This focused issue aims to collect the latest research works on actives-sites in materials from various fields such as biology and condensed matter physics

2019/3/28 News Letter No.9(Japanese version) has been published.

2018/04/23 SPECIAL TOPICS : Journal of the Physical Society of Japan 

Special issue of JPSJ related to 3D active-site science was published.
Link to JPSJ Top page

Recent Activity

2019/5/23 A study of project members has been published in Journal of the Physical Society of Japan.

Title:Impact of Local Atomic Fluctuations on Superconductivity of Pr-Substituted CaFe2As2 Studied by X-ray Fluorescence Holography
Paper:Journal of the Physical Society of Japan
Authors:Kazutaka Kudo, Satoshi Ioka, Naohisa Happo, Hiromi Ota, Yoshihiro Ebisu, Koji Kimura, Takuma Hada, Takumi Kimura, Hiroo Tajiri, Shinya Hosokawa, Kouichi Hayashi, and Minoru Nohara


2019/5/17 Project member, Prof. Sasaki issued a press release announcing.

Paper:Scientific Reports (Online:2019.5.15)

Title:Expression of Ice-Binding Proteins in Caenorhabditis elegans Improves the Survival Rate upon Cold Shock and during Freezing

Authors:Masahiro Kuramochi, Chiaki Takanashi, Akari Yamauchi, Motomichi Doi, Kazuhiro Mio, Sakae Tsuda, and Yuji C. Sasaki, (Corresponding author: M. Kuramochi, S. Tsuda, Y. C. Sasaki)

Graduate School of Frontier Sciences, The University of Tokyo


2019/4/10 Project member,Prof.Motokura got Young Scientist Award, Minister of Education and Science.

Prof.Ken Motokura( Tokyo Institute of Technology )

2019/3/29 Project member, Prof. Kasahara got award from Yamato Scientific Co.,Ltd.

Prof.Yuichi Kasahara (Kyoto University)

2019/3/20 Project member, Prof. Mizuguchi got The Japan Institute of Metals and Materials Technical Skill Award.

Prof.Masaki Mizuguchi(Tohoku University)

2019/3/17 Project member, Prof. Yamada got Academic award from The Chemical Society of Japan.

Prof. Hiroko Yamada, NAIST

2019/3/10 Project member got paper award from silicon technology division of JSAP.

Paper:Individual Atomic Imaging of Multiple Dopant Sites in As-Doped Si Using Spectro-Photoelectron Holography
Journal:Nano Letters, vol. 17, p. 7533−7538(2017)
Authors:Kazuo Tsutsui, Tomohiro Matsushita, Kotaro Natori, Takayuki Muro, Yoshitada Morikawa, Takuya Hoshii, Kuniyuki Kakushima, Hitoshi Wakabayashi,

             Kouichi Hayashi, Fumihiko Matsui, and Toyohiko Kinoshita

2019/3/4 Project member,Prof. Maki Kawai got "The L’Oréal-UNESCO For Women in Science Awards".



2019/3/2-3 The 9th Report Meetinge of recent results was held at NAIST.



2019/2/4 Symposium on 3D Active-site Science in London was held on 4th of February.

Date:Monday 4th February 2019
Venue:Ballroom of the Japanese Embassy,Embassy of Japan in the UK, 101-104 Piccadilly London
Registration Fee:Free

Prof. Sasaki (The University of Tokyo)                Mr.Koji Tsuruoka (Ambassador Extraordinary and      Prof. Nobuo Ueno(Director, JSPS London)
                                                                       Plenipotentiary, Embassy of Japan in the UK) 

Prof. Philip King(ISIS Spectroscopy and Support 

                                                         Division)      Goup Picture                                                     Mr. Koji Tsuruoka and Prof. Daimon

Prof. Hiroshi Daimon(NAIST)                                 Prof.David Bowler (University College London)      Prof. Koichi Hayashi(Nagoya Institute of Technology)

2019/1/10 Prof. Kotohiro Nomura( Tokyo Metropolitan University )got Catalysis Society of Japan Award (Academic field).


2018/12/21 Project members gave invited talks and Project member's students got Poster award at C & FC 2018 Thailand.


Venue:Chulalongkorn University (Thailand)

2019/3/2-3 The 9th Report Meetinge of recent results will be held in NAIST.

Conference URL:http://www.cfc2018.org/ 

 Prof.Nomura with committees                           Ms.Ayumi Kuramochi                                        Ms.Hitomi Hayashibara

Invited talks

Prof. Nomura (Tokyo Metropolitan University as International Coordinator  of this conference)

Prof.Hirano(Tokyo University of Agriculture and Technology)

Prof.Mitsudome(Osaka University)

Prof.Motokura(Tokyo Institute of Technology)

Poster Award

Ayumi Kuramochi(Tokyo University of Agriculture and Technology)

Hitomi Hayashibara(Tokyo Metropolitan University )

2018/12/05 Project members issued a press release announcing.

Paper:ACS Applied Materials & Interfaces (Online:2018.11.22)

Title:Atomically Well-Ordered Structure at Solid Electrolyte and Electrode Interface Reduces the Interfacial Resistance

Authors:Susumu Shiraki, Tetsuroh Shirasawa, Tohru Suzuki, Hideyuki Kawasoko, Ryota Shimizu, and Taro Hitosugi

    (Corresponding authors: Susumu Shiraki and Tetsuroh Shirasawa)


2018/12/4 Project members, Prof. Ohyama's students got Poster award of The 18th Annual Meeting of the Japanese Society for Neutron Science.


Venue:The Hirosawa City Kaikan(Ibaragi, Mito)

Poster Award

Yohei Fukumkoto(Ibaragi Univ.)

Shoichi Uechi(Ibaragi Univ.) 

2018/11/30-12/1 3D Active-site Science Sponsored event was held at NAIST.

Eight of the new academic area research related to materials science jointly held conference for 2 days at NAIST.

133 participants joined this conference.



Group Photo                                                   

Reception                                                 Hakoshima Exective director, Vice President greeting   Dr. Akimitsu Opening

Poster Session                                                      Condensed-Matter Science Prize                    Poster Award Winners

Toast Speech                                                     Stop halfway                                               Dr. Daimon's presentation                    

Dr. Matsushita's presentation                         Dr. Wakabayashi's presentation                    Dr. Fukuyama closing

2018/11/28Project members issued a press release announcing.

Paper:Successful Observations of the Dynamic of Single Molecules with Amazing Low X-ray Doses


You tube:https://www.youtube.com/watch?v=oLvc44xwAxU

2018/11/27 A study of project members has been highlighted on Advanced Science News.

Web site of Advanced Science News:



Title : “Algorithm for Atomic Resolution Holography Using Modified L1-Regularized Linear Regression and Steepest Descent Method”
Journal: Phys. Status Solidi B, Vol., pp.1800091 (2018) 

Authors: T. Matsushita
DOI: https://doi.org/10.1002/pssb.201800091

2018/11/10-11 3D Active-site Science was exhibited Science Agora 2018.




2018/11/2 A study of project members has been published in Materialia.

Title:In-plane positional correlations among dopants in 10H type long period stacking ordered Mg75Zn10Y15 alloy studied by X-ray fluorescence holography
Authors:T. Nishioka, Y. Yamamoto, K. Kimura, K. Hagihara, H. Izuno, N. Happo, S. Hosokawa, E. Abe, M. Suzuki, T. Matsushita, K. Hayashi


2018/10/30 A study of project members has been selected as front cover.

雑誌名: ChemCatChem, 2018, 10, 4536-4544.
論文タイトル:“Silica Support-Enhanced Pd-Catalyzed Allylation Using Allylic Alcohols”
著者: K. Motokura, M. Ikeda, M. Kim, K. Nakajima, S. Kawashima, M. Nambo, W.-J. Chun, S. Tanaka


2018/10/17 A study of project members has been published inJournal of the American Chemical Society .

論文タイトル:Surface Structure of Organic Semiconductor [n]Phenacene Single Crystals
掲載雑誌名 :J. Am. Chem. Soc. (Communication)
著者 :Y. Wakabayashi, M. Nakamura, K. Sasaki, T. Maeda, Y. Kishi, H. Ishii, N. Kobayashi, S. Yanagisawa, Y. Shimo, and Y. Kubozono


2018/10/13-14 The 8th Report Meetinge of recent results will be held in Ibaraki Univ.

Venue:Ibaraki University

2018/10/4-6 International Workshop on Trends in Advanced Spectroscopy in Materials Science (TASPEC)
Co-organized by 3D Active Site-Science was held in Hiroshima Univ.

Venue:Hiroshima University

2018/9/22 Project member, Prof. Ohyama gave trial lesson to High school students regarding holography.

Place: Ibaraki High School (Mito city)

2018/9/21 Project member, Prof. Yamamoto's student got Poster award at the Japan Institute of Metals and Materials 2018.

2018/8/26 Project member, Prof. Ohyama's student got Jacek Grochowski Memorial Poster Prize at ECM31.

Title:Local structure observation of Sm doped RB6 (R: rare earth)by white neutron atomic resolution holography
Shoichi Uechi,Yuki Kanazawa,Youhei Fukumoto,Kenji Ohoyama,Maximilian Lederer,Naohisha Happo,Kouichi Hayashi ,Wataru Matsuura,Humitoshi Iga
The 31st European Crystallographic Meeting, ECM31 (Spain, Oviedo)

2018/8/6 A study of project members has been published in Applied Physics Letters.

Title:Atomic characterization of nano-facet nitridation at SiC(1-100) surface
Journal:Appl. Phys. Lett. 112, 131603 (2018).
Authors:D. Mori, Y. Fujita, T. Hirose, K. Murata, H. Tsuchida, and F. Matsui

2018/7/21-22 A public experiment for children was conducted at the Himeji Science Museum.

Venue:Himeji Science Museum

2018/7/11  A study of project members has been published in Physical Review B.

Title:Spatial coherence of the insulating phase in quasi-two-dimensional LaNiO3 films
Journal:Phys. Rev. B 98, 014105 (2018).
Authors:M. Anada, K. Kowa, H. Maeda, E. Sakai, M. Kitamura, H. Kumigashira, O. Sakata, Y. Nakanishi-Ohno, M. Okada, T. Kimura and Y. Wakabayashi

2018/6/21 A study of project members  has been published in Journal of Applied Physics.
And it was selected as Editor’s Pick.

Title:Oxygen octahedral distortions in compressively strained SrRuO3 epitaxial thin films

Journal Journal of Applied Physics Volume 123, Pages 235303 (2018)

Authors :Daisuke Kan, Masato Anada, Yusuke Wakabayashi, Hiroo Tajiri, and Yuichi Shimakawa


2018/6/12 A study of project members has been published in Thin Solid Films.

Title:Heteroepitaxial barium-doped NaTaO3 films on SrTiO3(001) substrate
Journal :Thin Solid Films Volume 658, 31 July 2018, Pages 66-72
AUthors :Tomoya Fujiwara, Longjie An , Yohan Park,  Naohisa Happo , Kouichi Hayashi , Hiroshi Onishi

2018/6/9-10 "Spring School" sponsored by 3D Active-Site was held at Nara Institute of Science and Technology.

"4th Spring School" was held at Nara Institute of Science and Technology(NAIST).  There were 40 attendees including the lecturers.

The program was as follows,

*1st day : Lectures by Prof. Hayashi (Nagoya Institute of Technology), Prof. Matsui(Institute for Molecular Science), Prof. Wakabayashi(Osaka Univ.),

Prof Yamazaki(Hokkaido Univ.) and Poster Presentations

* 2nd day : Lecture by Prof. Kawasaki(NIMS),Prof. Suzuki(NAIST),Prof. Shibayama(Jichi Medical Univ.),Prof. Hayashi (Nagoya Institute of Technology),Prof. Matsushita(JASRI) and Prof. Wakabayashi(Osaka Univ.)

Mr.Masato Anada and Mr.Kazuki Nagai, both are from Osaka University, received poster award.

2018/6/10 Site Visit of NAIST was held after "Spring School".

Project members visited Prof. Daimon's and Prof. Yamada's laboratory.

2018/5/31  A study of project members has been published in ACS Catalysis .
And this award was also introduced in  The Chemical Daily  on May 29.

Title:Mechanistic Insights on Pd/Cu-Catalyzed Dehydrogenative Coupling of Dimethyl Phthalate
Journal :ACS Catalysis 2018 8 5827-5841
Authours : Masafumi Hirano,Kousuke Sano,Yuki Kanazawa,Nobuyuki Komine,Zen Maeno,Takato Mitsudome,and Hikaru Takaya

2018/5/30 Prof.Mitsudome, a member in this area, received an encouragement award of Green and Sustainable Chemistry.
And this award was also introduced in  The Chemical Daily  on June 8.

2018/4/20 A study of project members has been published in JJAP.

To measure the holograms of elements lighter than Ti, we improved a cylindrical-type crystal analyzer and constructed a small C-shaped analyzer. Using the constructed C-shaped analyzer, a Ca Kα hologram of a fluorite single crystal was obtained, from which we reconstructed a clear atomic image.

Title:Improvement of graphite crystal analyzer for light elements on X-ray fluorescence holography measurement
 Journal :Japanese Journal of Applied Physics
 Authours : Naohisa Happo, Takuma Hada, Atsushi Kubota, Yoshihiro Ebisu, Shinya Hosokawa, Koji Kimura, Hiroo Tajiri, Tomohiro Matsushita and Kouichi Hayashi

2018/4/3 A study of project members has been published in The Journal of Physical Chemistry C.

Title:A New Pentacene Polymorph Induced by Interaction with a Bi(0001) Substrate
 Journal :The Journal of Physical Chemistry C
 Authours : Tetsuroh Shirasawa, Susumu Yanagisawa, Shin-nosuke Hatada, Wolfgang Voegeli, Yoshitada Morikawa, and Toshio Takahashi

2018/3/13 A study of project members has been published in Physical Review B.

Pressure dependences of electric and structural properties were investigated for a topological insulator Ag-doped Bi2Se3.
X-ray fluorescence holography determined Ag site in Bi2Se3. This is a joint research between Prof. Kubozono Gr. and Prof. Hayashi Gr.

Journal:Physical Review B
Title:Pressure-induced superconductivity in AgxBi2_xSe3 
Authours:Tong He,Xiaofan Yang,Takahiro Terao,Takaki Uchiyama,Teppei Ueno, Kaya Kobayashi,Jun Akimitsu,Takafumi Miyazaki,
              Takumi Nishioka,Koji Kimura,Kouichi Hayashi,Naohisa Happo, Hitoshi Yamaoka,Hirofumi Ishii,Yen-Fa Liao, Hirofumi Ota,
              Hidenori Goto and Yoshihiro Kubozono

2018/3/10-11 The 7th Report Meetinge of recent results was held in Hiroshima City Univ.

Date: 2018/3/10-11
Venue: Hiroshima City Univ. (Hiroshima, Japan)
Access; https://www.hiroshima-cu.ac.jp/english/category0029/

2018/1/9-10 A member of this project gave an invited talk

Workshop Name:
ISSP - J-PARC Joint Workshop on Science Frontier by Neutron Scattering
~ The 16th Korea-Japan meeting on Neutron Science ~

Date: 2018/1/9-10
Venue:  The Institute for Solid State Physics, U. Tokyo (Kashiwa)

Speaker:  K. Ohoyama (Ibaraki Univ.)
Title: Novel usage of neutrons:  White neutron holography for investigations of local atomic structures

2017/12/28 A study of project members has been published in Physical Review B

Title : Impurity position and lattice distortion in a Mn-doped Bi2Te3 topological insulator investigated by x-ray fluorescence holography and x-ray absorption fine structure
Authors : S. Hosokawa, J. R. Stellhorn, T. Matsushita, N. Happo, K. Kimura, K. Hayashi, Y. Ebisu, T. Ozaki, H. Ikemoto, H. Setoyama, T. Okajima, Y. Yoda, H. Ishii, Y.-F. Liao, M. Kitaura, and M. Sasaki

Press (Japanese):
Kumamoto Univ.: Link to the Article

2017/12/22-23  The Report Meeting of recent results of the open type research groups was held.

Date : 2017/12/22-23
Venue:CIVI center, (Osaka, Japan)

2017/12/21 A study of project members has been published in Nano Letters

Journal:Nano Letters, 17, 7533-7538, 2017.
Title:Individual Atomic Imaging of Multiple Dopant Sites in As-Doped Si Using Spectro-Photoelectron Holography
Authours:K. Tsutsui, T. Matsushita, K. Natori, T. Muro, Y. Morikawa, T. Hoshii, K. Kakushima, H. Wakabayashi, K. Hayashi, F. Matsui,
and T. Kinoshita 

Tokyo Institute of Technology: Link to the article
Nagoya Institute of Technology: Link to Article
Nara Institute of Science and Technology: Link to Article
Osaka Univ. :Link to Article

2017/12/12 A paper of T. Muro, Y. Kato, and T. Matsushita who are members in this area was published
in Review of Scientific Instruments.

T. Muro of JASRI in “Technique A02”, T. Matsushita of JASRI in “Theory A03”, and their collaborators developed a high-resolution display-type
retarding field analyzer (RFA) for photoelectron holography.

Title: Wide-angle display-type retarding field analyzer with high energy and angular resolutions
Journal: Review of Scientific Instruments 88, 123106 (2017)
Authors: Takayuki Muro, Takuo Ohkochi, Yukako Kato, Yudai Izumi, Shun Fukami, Hidenori Fujiwara, and Tomohiro Matsushita

2017/12/7 A study of project members has been published, and selected as Front cover。

Journal: Journal of Computational Chemistry
TItle: Density functional study of porphyrin distortion effects on redox potential of heme
Authors: Y. Imada, H. Nakamura, Y. Takano

2017/12/1 The study by a project members is published in the Journal of Applied Crystallography.

The first direct valence-selective structure determination by X-ray fluorescence holography (XFH) is reported.
For this method, we use a resonant-type approach of XFH with incident energies close to the K absorption edge.
The experimental results are analyzed by a sparse modelling algorithm in order to reconstruct separate images of YO and Y2O3.

Journal:  Journal of Applied Crystallography
Title: A valence-selective X-ray fluorescence holography study of an yttrium oxide thin film
Authors: J. R. Stellhorn, S. Hosokawa, N. Happo, H. Tajiri, T. Matsushita, K. Kaminaga, T. Fukumura, T. Hasegawa and K. Hayashi    

2017/12/7 A study of project members has been published in ACS Omega.

Journal: ACS Omega

Title : Synthesis and Structural Analysis of (Imido)vanadium Dichloride Complexes Containing 2(2-Benz-imidazolyl)pyridine Ligands: Effect of Al Cocatalyst for Efficient Ethylene (Co)polymerization

Authors: K. Nomura, M. Oshima, T. Mitsudome, H. Harakawa, P. Hao, K. Tsutsumi, G. Nagai, T. Ina, H. Takaya, W.-H. Sun, and S. Yamazoe


2017/11/1 The study by a project members is published in The Journal of Scientific Reports
and issued a press release.

Journal:Scientific Reports (on-line Edition11/1)
Title:Nanoscale Dynamics of Protein Assembly Networks in Supersaturated Solutions
Authors:Y. Matsushita1, H. Sekiguchi2, JW. Chang1,5, M. Nishijima3, K. Ikezaki1, D.Hamada4, Y. Goto3, Y.C. Sasaki 1,2,5
            (Corresponding author: Y. C.     Sasaki)

Press Release

2017/10/25 The study by a project members is published in The Journal of Physical Chemistry C.
The study is also introduced in  Nihon Keizai Shimbun (web) on October 25.
Journal : The Journal of Physical Chemistry C
Title: Fast Structure Determination of Electrode Surfaces for Investigating Electrochemical Dynamics Using Wavelength-Dispersive X‑ray Crystal     Truncation Rod Measurements
Authors : T. Shirasawa, T. Masuda, W. Voegeli, E. Arakawa, C. Kamezawa, T. Takahashi, K. Uosaki, T. Matsushita

Press:Nihon Keizai shimbun Web October 25.

2017/10/23-27 Prof. Nomura gave keynote talks at APO2017 in China.

Conference:Asian Polyolefin Workshop2017 (APO2017) 
Place:Tianjin University, Tianjin, China
Title:  XAS Analysis for Exploring the Oxidation State of the Catalytically Active Species in Reaction with Ethylene by (Imido)vanadium Complex Catalysts
Speaker : K. Nomura, Tokyo Metropolitan University 

2017/10/23 Surface/Interface Holography group published a paper on analysis software developed by this group
and issued a press release.

2017/10/11 A paper of a project member was selected as Cover Picture
Our project member, Takato Mitsudome in Osaka University demonstrates the selective N-formylation of functionalized amines with CO2
and H2 using TiO2-supported Gold Nanoparticle Catalyst.

The article titled “A Titanium Dioxide Supported Gold Nanoparticle Catalyst for the Selective N-Formylation of Functionalized Amines with
Carbon Dioxide and Hydrogen” was selected as Cover Picture in ChemCatChem
(DOI: 10.1002/cctc.201700726)

Journal: ChemCatChem
ChemCatChem 2017, 9,3632 –3636  DOI: 10.1002/cctc.201700726
Authors: T. Mitsudome, T. Urayama,S. Fujita,Z. Maeno,T. Mizugaki,K. Jitsukawa,K. Kaneda

2017/10/2-3  The 6th Report Meeting of recent results was held at Lund, Sweden.

Conference:Swedish-Japanese Workshop on Nano-Structure Science by Novel Light Sources
Date: 2017/10/2  9:00- 10/3 12:00
Venue: ”Lundmarksalen” (lecture hall in the Astronomy building Lund University) , Lund , Sweden


2017/9/13 A Member had a lecture about Neutron Holography to 38 High School Students in Ibaraki

Prof. Ohoyama (Ibaraki Univ) had a lecture about neutron holography to 38 students of Chuo Senior High School in Omitama, Ibaraki.

2017/9/7 Prof. Daimon gave invited talks at NSRRC in Taiwan.
Date:7 September,2017
Place:NSRRC, Hsinchu, Taiwan
Title::“Imaging 3D Atomic Structure Around Specific Atoms Using Atomic-resolution Holography” 

2017-9/1 Prof. Daimon gave invited talks at Keihanna.
Date:7 September,2017 15:50-17:00
Place:National Diet Library
Title:Viewing atoms by holography -New science on active-site atoms which govern function of materials-

2017/8/19 A paper of members of this project was published in Science Advances.

The authors reports novel technique, multiple-wavelength neutron holography developed in J-PARC (Tokai, Ibaraki, Japan), which have drastically enhanced accurasy of reconstracted atomic images, in particular, light elements, such as B, H, Li, F.

Journal : Science Advances
Title: Multiple-wavelength neutron holography with pulsed neutrons

Authors: Kouichi Hayashi, Kenji Ohoyama, Naohisa Happo, Tomohiro Matsushita, Shinya Hosokawa, Masahide Harada, Yasuhiro Inamura, Hiroaki Nitani, Toetsu Shishido, Kunio Yubuta

HP: http://advances.sciencemag.org/content/3/8/e1700294

2017/7/22-23 A public experiment for children was conducted at the Himeji Science Museum

At the Himeji Science Museum's "Science stall village" event, a public experiment "Let's see the shape of voice" was conducted. It is an experiment that shows a beautiful interference pattern of waves in the resonance state when placing powder on the board and applying vibration. We held for 2 days at 9: 30-16: 00. There were about 500 people in attendance.

2017/6/28 A paper of a member of this project was published in Physical Review Applied.


TItle: Correlation Between High Gas Sensitivity and Dopant Structure in W-doped ZnO Authors:Shun Fukami, Munetaka Taguchi, Yutaka Adachi, Isao Sakaguchi, Ken Watanabe, Toyohiko Kinoshita, Takayuki Muro, Tomohiro Matsushita, Fumihiko Matsui, Hiroshi Daimon and Taku T. Suzuki Journal:PHYS. REV. APPLIED 7, 064029 (2017) pp1-6 HP:https://doi.org/10.1103/PhysRevApplied.7.064029 (abstract) Zinc oxide is a representative material which widely used as solid-state gas sensors. However, the local atomic structure around dopant site and these segregation mechanism is not fully understood. The authors find clear evidence for substitution of segregated W atoms into Zn sites in the subsurface layer by photoelectron diffraction techniques, which drastically improves the sensing response. This surface’s structure-function relationship could tell us about how best to prepare these films for this important gas sensing application.

2017/6/28 A paper of a member of this project was published in ACS Catalysis.

The authors reported a new catalyst, silica-supported Rh complex and tertiary amine on the same surface.
The co-immobilized tertiary amine significantly accelerated hydrosilylation of olefins catalyzed by the Rh complex.
The new catalyst achieved turnover number of approximately 1,900,000.

Journal : ACS Catalysis 
Title: SiO2-Supported Rh Catalyst for Efficient Hydrosilylation of Olefins Improved by Simultaneously Immobilized Tertiary Amines 
Author: Ken Motokura, Kyogo Maeda, Wang-Jae Chun 
HP: http://pubs.acs.org/doi/abs/10.1021/acscatal.7b01523
Press release:http://www.titech.ac.jp/english/news/2017/038722.html

2017/6/26 A paper of members of this project was published in Angewandte Chemie International Edition.

Direct formation of amines from amides through hydrogenation is desirable because amines are important chemical targets found in pharmaceuticals and polymers. However, harsh conditions are required for this conversion. The development of catalysts that allow the amide hydrogenation reaction to be performed under mild conditions is a goal of numerous chemists because it is important for sustainable pharmaceutical production.

Our project members, Takato Mitsudome and Jun Yamasaki in Osaka University demonstrate a catalyst that effectively converts amides to amines at low temperature under low hydrogen pressure.

The article titled “Mild Hydrogenation of Amides to Amines over Platinum–Vanadium Bimetallic Catalyst” was recently published in Angewandte Chemie International Edition (DOI: 10.1002/anie.201704199)

Article: Mild Hydrogenation of Amides to Amines over Platinum-Vanadium Bimetallic Catalyst”
Journal:  Angewandte Chemie International Edition
DOI: 10.1002/anie.201704199
Mitsudome T, Miyagawa K, Maeno Z, Mizugaki T, Jitsukawa K, Yamasaki J, Kitagawa Y, Kaneda K.


2017/6/10 "Spring School" sponsored by 3D Active-Site was held at Tokyo Metropolitan University.

 "3rd Spring School" was held at Akihabara Campus of Tokyo Metropolitan University.  There were 43 attendees including the lecturers.

The program was as follows,

*1st day : Lectures by Prof. Fukumura (Tohoku Univ.), Prof. Kasahara(Kyoto Univ.), Prof. Nomura(Tokyo Metropolitan Univ), Prof,Sato(Jichi Medical Univ.),Prof Tsutsui(Tokyo Institute of Technology),Prof Hayashi(Nagoya Institute of Technology),Prof Wakabayashi(Osaka Univ)

* 2nd day : Lecture by Prof Yamazaki(Hokkaido Univ,.),Tutorials  by Prof Matsushita(JASRI),Prof Tajiri(JASRI),and Poster Presentations


Place:Tokyo Metropolitan University,Akihabara-campus

2017/6/9 Prof. Daimon gave keynote speech at EMNANO 2017 at Fukui.
Date: 2017/6/9
Place: AOSSA, Fukui, Japan
Title:3D Local structure Science of Active-site by Atomic-Resolution Stereography and Holography. 

2017/6/7 A paper of a member of this project was published in Physical Review B.

Journal:Physical Review B
Title:First-principles investigation of local structure deformation induced by x-ray irradiation in κ−(BEDT−TTF)2Cu[N(CN)2]Br
Authors:Lijing Kang, Kazuto Akagi, Kouichi Hayashi, and Takahiko Sasaki

2017/5/8 The study by the members of 3D Active Site Science is published in ACTA MATERIALIA.
                 The study is also introduced in two newspapers, CHUGOKU SHIMBUN newspaper on April 29 and NIKKEI   SANGYO SHIMBUN newspaper on May 15.

The study on the local atomic arrangement in beta titanium alloys by the research group consisting of Associate Prof. Yamamoto (Open Type Research Member), 
Prof. Hayashi, Prof. Hosokawa (A05 Planned Research Members) and Associate Prof. Happo (A12 Planned Research Member) is published in ACTA MATERIALIA. The study is also introduced in newspapers, CHUGOKU SHIMBUN newspaper on April 29 and NIKKEI SANGYO SHIMBUN newspaper on May 15. The local atomic arrangement near a rare metal atom, Nb, in a beta titanium binary alloy was examined by using X-ray fluorescence holography.
Journal:Acta Materialia
Title:Local atomic structure near an Nb atom in aged β-Ti alloys
Authors:Tokujiro Yamamoto, Kouichi Hayashi, Naohisa Happo, Shinya Hosokawa, Hiroo Tajiri
Press release;http://www.utsunomiya-u.ac.jp/docs/UU_press_20170428.pdf

2017/05/01-02 Kick-Off Meeting of Open tupe Research was held in SPring-8.

16 members of Open type Researches discussed with the members of this projects about the research plans.

Date:2017/5/1 13:30-5/2 12:00 Venue:SPring-8 (hyogo)   (http://www.spring8.or.jp/ja/about_us/access/)

2017/4/26  News Letter No.7 (Japanese version) has been published.

2017/4/21 A member had a lecture to 26 high school students about holography method.

    Date: 2017/4/21
Place: Ibaraki Univ. Hitachi Campus
High School:  Iwaki high school (Fukushima Prefecture)

2017/4/19 A paper of a member of this project was published in Nano Letters

The transition temperature of an atomic-layer superconductor, In/Si(111)-(√7x√3), is reported to be controllable precisely by using magnetic organic molecules. The key of this mechanism is the competition between electron charge and spin in organic molecules, and the direction of the electron orbitals of spins that can be regarded as a hidden degrees of freedom in molecules.
TItle: Controlled Modification of Superconductivity in Epitaxial Atomic Layer−Organic Molecule Heterostructures
Authors:Shunsuke Yoshizawa, Emi Minamitani, Saranyan Vijayaraghavan, Puneet Mishra, Yasumasa Takagi, Toshihiko Yokoyama, Hiroaki Oba, Jun Nitta, Kazuyuki Sakamoto, Satoshi Watanabe, Tomonobu Nakayama, and Takashi Uchihashi 
Journal : Nano Lett., 2017, 17 (4), pp 2287–2293


2017/4/3 16 Proposals have been accepted as Open-type Researches in 2017-19

    URL of the List : http://www.en.3d-activesite.jp/06-open-type-research-2017

2017/3/29 A paper of our members was published in ACS Nano.

Journal: ACS Nano Title: Strain Engineering for Anion Arrangement in Perovskite Oxynitrides
Authors: Daichi Oka, Yasushi Hirose, Fumihiko Matsui, Hideyuki Kamisaka, Tamio Oguchi, Naoyuki Maejima,
             Hiroaki Nishikawa, Takayuki Muro, Kouichi Hayashi, and Tetsuya Hasegawa

2017/3/19 A paper of a member of this project won a paper award of Physical Society of Japan 2017


TItle: Charge Ordering in α-(BEDT-TTF)2I3 by Synchrotron X-ray Diffraction
Authors:Toru Kakiuchi, Yusuke Wakabayashi, Hiroshi Sawa, Toshihiro Takahashi, and Toshikazu Nakamura 
Journal:J. Phys. Soc. Jpn. 76, 113702 (2007) 

2017/3/18 Two Members of this project gave invited talks in 72th Annual Meeting of

Physical Society of Japan

    Prof. Matsui and Prof Hayashi gave talks in 72th annual meeting of Physical Society of Japan at Osaka as invited speakers.
Date :2017/3/18
Venue:Osaka Univ.

2017/3/15   A paper of our members was published in Chemistry A European Journal

Journal: Chemistry A European Journal
Title:  “Green, Multi-Gram One-Step Synthesis of Core–Shell Nanocomposites in Water and Their Catalytic Application to Chemoselective Hydrogenations”
Authors: T. Urayama, T. Mitsudome, Z. Maeno, T. Mizugaki, K. Jitsukawa, and K. Kaneda
URL : 

2017/3/14 A student of this project won a poster award of Quantum Beam Science Festa at Tsukuba

Mr. Anada of Osaka Univ. have won a poster award of Quantum Beam Science Festa 2016 held at Tsukuba. 

Meeting :Quantum Beam Science Festa 2016
Venue :Epochal Tsukuba

2017/3/13-15 The users meeting of MAX IV was held in Lund, Sweden. Some of the members attended to the meeting. After the meeting, the members visited MAX IV and discussed with Dr. Christoph Quitmann (Director of MAX IV) and other beamline staff members, especially about the future collaboration and organization of joint workshop held in October.

One of the target of “3D-active site project” is to promote international collaborations. We consider that MAX IV, most brilliant synchrotron light source, in Sweden can be a candidate of the oversea basement of our project. For future collaboration between European scientists and Japanese members, we plan to organize the joint workshop in October. 

On March 13-15, the users meeting of MAX IV was held. Some members of our project attended to the meeting in order to obtain the detailed information and status of MAX IV. The emittance smaller than 1nm・rad is designed, and the facility was opened from June in 2016. Some user’s activities seem to be started. There are two storage rings, with acceleration energy of 1.5 and 3GeV. About 300 participants attended and the satellite workshops for industrial use etc were held. 

The commissioning of storage rings seems to be well. In the 3GeV ring, storage current up to 200mA was achieved. 24 hours topping up injection is also successful at the storage current of 160mA. The emittance of 340pm・rad was also achieved when the storage current is a few mA. 5 insertion devises has been installed. Single bunch operation of 2.8mA (maximum 8.5mA) was succeeded. For 1.5GeV ring, 135mA topping up operation is possible (maximum 150mA). 

Two beamlines (nanoMAX and BioMAX) which are hard-x-ray beamlines has started their first user’s beam time. Next proposal will soon be accepted. In the soft-x-ray region, ambient pressure photoemission and RIX beamlines are now in under commissioning. 
In MAX IV, ~3000 users/ year will visit and ~500 publication is expected. Further ~100 PhD papers will be produced. In the initial stage, the budget for 14 beamlines is approved. Plans of up to 22 beamlines are discussed. 
The guesthouse with 21rooms will be available in September 2017. 

The neutron beam facility so called ESS is under construction nearby MAX IV. ESS will start their beamtime in 2023 and the construction will be completed in 2025.

After the users meeting, some members of “3D active-site” project (Daimon, Hayashi, Matsui and Kinoshita) visited MAX IV. Members obtained detailed information of some related beamlines at MAX IV and presented status and activities of the project. Especially, the proposal to NanoMAX beamline was discussed. Further, the detailed discussion of the joint workshop held in October was discussed.

2017/3/4-5 5th Report Meeting of Recent Results was held at Atami


Date: 2017/3/4 - 3/5

VenueIzuyama Kenshu Centerhttp://www.uniho.co.jp/hoyojyo/atami.html



2017/1/30 A paper of our members about a collaboration work in this project was published on Organometallics.
    Journal: Organometallics
Title : Synthesis of (Adamantylimido)vanadium(V) Dimethyl Complex Containing (2-Anilidomethyl)pyridine Ligand and Selected Reactions: Exploring the Oxidation State of the Catalytically Active Species in Ethylene Dimerization
Authors: K. Nomura, T. Mitsudome, A. Igarashi, G. Nagai, K. Tsutsumi, T. Ina, T. Omiya, H. Takaya, and S. Yamazoe

2017/1/11-15 Symposium on Surface and Nano Science 2017(SSNS'17) was held at Furano

       Venue:New Furano Prince Hotel

2017/1/11 Project Research Efforts (Nano Catalysis Group) were introduced as Perspecitve
(Top page in 2017, backside cover) in Dalton Trans., Royal Society of Chemistry

Title: Synthesis of vanadium-alkylidene complexes and their use as catalysts for ring opening metathesis polymerization
Journal: Dalton Trans., 2017,46, 12-24
Authors: Kotohiro Nomura and Xiaohua Hou

2016/12/20-21 Local Functional Properties Emerging at Active Sites on Atomic Layers was held at ISSP.

       Date :2016/12/20(Tue)-2016/12/21
      Time : 1:00 PM - 3:30 PM 
      Place : Lecture Room (A632), 6th Floor, ISSP   
      Committee Chair : Hiroshi Daimon (NAIST)
     Details Page :

2016/11/25 54th Annual Meeting of the Biophysical Society of Japan
Venue:Tsukuba International Congress Center

2016/11/24 A review paper by members of this project was published in Chemistry A European Journal, and selected as Highlight Paper and Frontispiece.
Journal: Chemistry A European Journal
  Title:  “Green, Multi-Gram One-Step Synthesis of Core–Shell Nanocomposites in Water and Their Catalytic Application to Chemoselective Hydrogenations”
  Authors: T. Urayama, T. Mitsudome, Z. Maeno, T. Mizugaki, K. Jitsukawa, and K. Kaneda
URL:  http://onlinelibrary.wiley.com/doi/10.1002/chem.201604763/abstract


2016/11/14 A student of this project won a poster award in an international conference in Taiwan

 Name: Chaimongkolkunasin Sapanna
Conference:International Symposium on Catalysis and Fine Chemicals 2016 (C&FC2016)
Venue:Howard Civil Service International House, Taipei, Taiwan
Title: Synthesis and Reaction Chemistry of (Imido)Vanadium(V)-Alkylidene Complexes: Highly-Active Olefin Metathesis Catalysts
URL: http://www.cfc2016.org/index.php

2016/11/10 A student of this project won a poster award in an international conference in Taiwan

Name:Tomoyuki Baba(University of Tokyo)
Conference:The 31st International Congress on High-Speed Imaging and Photonics(31st ICHSIP)
Venue:Hotel Hankyu Expo Park, (Osaka, Japan)
Title: X-ray imaging of single protein's motion with Ultra-high speed and accuracy

2016/11/7 Members of this project gave invited talks at Taiwan. 

Conference:10th International Vanadium Symposium: Chemistry, Biological Chemistry, & Toxicology (V10)
Venue:Howard Civil Service International House, Taipei, Taiwan
Title: (Imido)vanadium Complexes Containing Anionic Ancillary Donor Ligands as Efficient Catalysts for Olefin Polymerization/Dimerization
Speaker : K. Nomura, Tokyo Metropolitan University

2016/11/5-6 We planned Science Agora and joined.


Date: 2016/11/5-6 
Venue: Tokyo Metropolitan Industrial Technology Research Institute

80 visitors came to our booth and enjoyed piling up atomic structure model.


2016/9/17 A Project member made an invited talk at Niigata.

A project member, Professor Shinya Hosokawa (Kumamoto University), made an invited talk entitled “Three-dimensional atomic images on multi-component mixtures using synchrotron radiation” in the 77th meeting (13-16 September 2016) of the Japan Society of Applied Physics at Toki Messe, Niigata city, Japan.

Conference: The 77th meeting of the Japan Society of Applied Physics 
Venue:Toki Messe ,Niigata city, Japan
Title: Three-dimensional atomic images on multi-component mixtures using synchrotron radiation
Speaker : Shinya Hosokawa(Kumamoto University)

2016/9/14 A Project member made an  invited talk at Hiroshima.

Conference:The Physical Society of Japan autumn meeting 2016. 
Venue:Kanazawa University, Japan
Title: Computational study of electronic structures of the active site in metalloproteins
Speaker : Yu Takano(Hiroshima city University)

2016/8/29 Our member's paper was published in J. Am. Chem. Soc.

“Ring-Opening Metathesis Polymerization of Cyclic Olefins by (Arylimido)vanadium(V)-Alkylidenes: Highly Active, Thermally Robust Cis Specific Polymerization”
X. Hou and K. Nomura
Successful demonstration of highly active, thermally robust cis specific olefin metathesis vanadium complex catalysts

2016/8/16 Our member,  Ken Motokura, won the Challenging Research Award 2016, Tokyo Institute of Technology

Research Project : Multi-Active Site Surface for Novel Molecular Transformation

2016/08/01 Our member, Takato Mitsudome, was promoted from Assistant Professor to Associte Professor of Department of Materials Engineering  Science, Graduate School of Engineering Science, Osaka University.

2016/7/26 Our member's paper was published in Journal of Computational Chemistry and its figure was selected as Front Cover.

Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile
Yusuke Kanematsu, Masanori Tachikawa, and Yu Takano
Journal of Computational Chemistry 37, 2140-2145 (2016).

The short hydrogen bond between tyrosine Yz and D1-His190 of photosystem II (PSII) is involved in the oxidation of water at the Mn cluster. We investigated the short hydrogen bond, using multicomponent quantum mechanics, where the quantum fluctuation of a hydrogen nucleus was incorporated into electronic structure calculation. Our computation demonstrated that the deuteration for hydrogen in the short hydrogen bond of PSII led to the reduction of the O…N distance. It indicated an inverse Ubbelohde effect typically recognized in strong and symmetric hydrogen-bonding clusters such as FHF– and H­­­­­­32–.

2016/7/16 Our member's paper was published in PHYSICAL REVIEW LETTERS

Nonvortical Rashba Spin Structure on a Surface with C1h Symmetry 

Emilia Annese,Takuya Kuzumaki,Beate Müller,Yuta Yamamoto,Hiroto Nakano,Haruki Kato,Atsushi Araki,Minoru Ohtaka,Takashi Aoki,Hirotaka Ishikawa,Takashi Hayashida,Jacek R. Osiecki,Koji Miyamoto,Yasuo Takeichi,Ayumi Harasawa,Koichiro Yaji,Tetsuroh Shirasawa,Koh-ichi Nittoh,Wooil Yang,Kazushi Miki,Tatsuki Oda,Han Woong Yeom, and Kazuyuki Sakamoto

The Rashba-Bychkov (RB) effect generates spin-polarized electronic states even in non-magnetic materials, and shows a great potential towards practical application of spintronics. This paper reports the observation of a peculiar RB band, which was not expected so far, originating from the C1h symmetry of the surface.

Our member's paper was published in Japanese Journal of Applied Physics

Interfacial atomic site characterization by photoelectron diffraction for 4H-AlN/4H-SiC(11-20) heterojunction

Naoyuki Maejima, Masahiro Horita, Hirosuke Matsui, Tomohiro Matsushita, Hiroshi Daimon and Fumihiko Matsui

The interfacial atomic structures of AlN thin films on a nonpolar 4H-SiC(11-20) substrate were studied by photoelectron diffraction and spectroscopy. The density of intermixing atomic sites at the interface were reduced by improving the growth conditions by referring to intermixing component information. We revealed the atomic and electronic structures of the 4H-AlN/4H-SiC(11-20) interface on which the channels of trench-structure metal-oxide-semiconductor field-effect transistors are formed.

2016/7/1 Our members' paper was published in Review of Scientific Instrumentations(6/15) and
this article is selected as editor's picks! 

Development of an X-ray fluorescence holographic measurement system for protein crystals
Ayana Sato-Tomita, Naoya Shibayama, Naohisa Happo, Koji Kimura, Takahiro Okabe, Tomohiro Matsuishita, Sam-Yong Park, Yuji Sasaki, and Kouichi Hayashi
Review of Scientific Instrumentations
Rev. Sci. Instrum. 87, 063707 (2016); http://dx.doi.org/10.1063/1.4953453

RSI editor's picks. This article has been made free to download for a limited time.

2016/7/1 VUVX 2016 satellite workshop "Local 3D atomic and electronic structure imaging"

Date: 1. July, 2016 
 University of Zurich, Irchel campus, Switzerland.
The detailed information is available on the web site below.

The invited speakers
Prof. H. Daimon Introduction to 3D Active Science
Prof. C.S. Fadley Keynote Lecture: XPD and X-ray Standing Wave
Dr. M. Muntwiler XPD Dedicated Beamline at SLS
Prof. D.P. Woodruff  Keynote Lecture: XPD and X-ray Standing Wave
Prof. F. Matsui XPD & PEH at SPring-8
Lunch & Poster
Prof. G. Faigel Lecture: XFH
Prof. K. Hayashi XFH
Prof. L. Yashina Topological Insulators by XPD
Prof. M. Chergui Time-resolved EXAFS
Prof. Y.C. Sasaki Bio-molecule XFH
Dr. R. Weterstrom Single Molecular Magnet
Prof. A. Schoell Orbital Tomography
Dr. A. Shavorskiy Ambient Pressure PES 

Date: 3.-8 July 2016,
Venue: ETH Zurich, Switzerland.
Please visit the website for more information.

2016/6/15 Our members' paper was published in Phys. Rev. B

Chemical and orbital fluctuations in Ba3CuSb2O9
Yusuke Wakabayashi, Daisuke Nakajima, Yuki Ishiguro, Kenta Kimura, Tsuyoshi Kimura, Satoshi Tsutsui, Alfred Q. R. Baron, Kouichi Hayashi, Naohisa Happo, Shinya Hosokawa, Kenji Ohwada, and Satoru Nakatsuji, Phys. Rev. B 93, 245117(2016).

2016/6/6 Our members' paper was issued from Organometallics and selected as Most Read Article(The fourth rank ) in May.

Synthesis of (Imido)Vanadium(V) Dichloride Complexes Containing Anionic N-Heterocyclic Carbenes That Contain a Weakly Coordinating Borate Moiety: New MAO-Free Ethylene Polymerization Catalysts
Atsushi Igarashi, Eugene L. Kolychev, Matthias Tamm, and Kotohiro Nomura
Organometallics (2016)

2016/05/28 "Spring School" sponsored by 3D Active-Site was held at Tohoku University.

Date : May 28 - 29, 2016
Place : Aoba Science Hall at Aobayama Campus of Tohoku University

"2nd Spring School" was held at Aobayama Campus of Tohoku University.  There were 36 attendees including the lecturers.

The program was as follows,

*1st day : Lectures by Prof. Yamazaki (Hokkaido Univ.), Prof. Wakabayashi(Osaka Univ.), Prof. Matsui(NAIST), Poster Presentation, Tutorials in 3 groups

* 2nd day : Oral Presentations, Presentations about the tutorials on May 28

2016/5/21 Our supported event "Seminar in Catalysis and Fine Chemicals, Catalysis Society

 of Japan" was held.

Date&Time : 2016/5/21(Sat)1030-1730
Place : Seminar Room at Internationsl Building, Graduate School of Engineering Science of Osaka University (Toyonaka Campus)

Please visit the website below for more information.

2016/4 Proceedings of "Element Specific Structure Determination in Materials on Nanometer and Sub-Nanometer Scales using modern X-Ray and Neutron Techniques" are published on ZEITSCHRIFT FÜR PHYSIKALISCHE CHEME.  

2016/3/28 Our member's paper was issued from Journal of Applied Physics.

Large As sublattice distortion in sphalerite ZnSnAs2 thin films revealed by x-ray fluorescence holography
Kouichi Hayashi, Naotaka Uchitomi, Keitaro Yamagami, Akiko Suzuki, Hayato Yoshizawa, Joel T. Asubar, Naohisa Happo and Shinya Hosokawa
J. Appl. Phys. 119, 125703 (2016)

2016/3/21 Our member's paper was issued from Applied Physics Letters.

A divalent rare earth oxide semiconductor: Yttrium monoxide
Kenichi Kaminaga, Ryosuke Sei, Kouichi Hayashi, Naohisa Happo, Hiroo Tajiri, Daichi Oka, Tomoteru Fukumura, Tetsuya Hasegawa
Appl. Phys. Lett. 108, 122102 (2016)

2016/3/14-15 Our supported event "11th SR Surface Science Research Division & Microscopic/Nano Material Science Group Joint Symposium was held.

Date : 2016/3/14(Mon)-15(Tue)
Place : SPring-8 (http://www.spring8.or.jp/en/about_us/access/

As for the details, please see the web page below.

Sponsored by SR Surface Science Research Division & Micorscopie/Nano Material Science Group
Supported by Infrared Spectroscopy by Synchrotron Radiation, "3D Active-Site Science"

2016/03/7-9  3rd Report Meeting of Recent Results was held at Nagoya .

Date : 2016/03/7(Mon)-2016/03/9(Wed)
Venue : Nagoya Institute for Technology (http://www.nitech.ac.jp/access/)
Please click here for the details of the meeting.

2016/3/1-3/2 Our supported event "Seminar at Insutitute for Protein Research" was held. 

Date : 2016/3/1 9:30 - 2016/3/2 16:30
Place : Research Center for Advanced Science and Technology HP : http://www.protein.rcast.u-tokyo.ac.jp/tanpakuken2016/
Please click here to see the poster.

2016/02/15 Our news letter was issued.


 * Event reports
 * Achievements 
 * Schedule of events

2016/2/9 A paper of the collaborative research between our planned research groups was published from Chem. Eur. J.

A result of collaborative research between Nano Catalysts Group (Prof. Motokura) and Surface/Interface Holography (Prof. Wakabayashi and Dr. Tajiri) was issued from Chem. Eur. J. 

Authors : H. Noda, K. Motokura, Y. Wakabayashi, K. Sasaki, H. Tajiri, A. Miyaji, S. Yamaguchi, T. Baba
Title : Direct Estimation of the Surface Location of Immobilized Functional Groups for Concerted Catalysis Using a Probe Molecule
Journal : Chem. Eur. J., Accepted manuscript
DOI: 10.1002/chem.201600263

2016/1/23 Site Visit in Tokyo Metropolitan University and Tokyo Institute of Technology and Coordination Committee Meeting

Site Visit of laboratories of Tokyo Metropolitan University and Tokyo Institute of Technology was held.  After presentations of recent results of groups of the two university, we visit laboratories of Prof. Nomura, Prof. Tsutsui, Pro. Wakabayashi and Prof. Motokura.  We also had a Coordination Committee Meeting to discuss the project plans including the 3rd anual report meeting, organization of the next international conference and so on.


2016/1/19 Our head investigator, Hiroshi Daimon, gave a special lecture at 1st Lecture Meeting FY2015 of Kansai Br. of The Vacuum Society of Japan

Date & Place : 2016/1/19日(Tue) 16:00-17:30
Place : Kansai Office of Shimadzu
Speaker : Hiroshi Daimon (Nara Institute of Science and Technology)

2016/1/15 Our co-investigator Dr. Ken Motokura received the prize "The Chemical Society of Japan Award For Young Chemists for 2015".

Prize Winner : Ken Motokura,  Lecturer of Tokyo Institute of Technology
Prize Title : Development of Multi-Active Site Catalysts for Surface Concerted Catalysis Aimed at One-Pot Synthesis

The prize ceremony will be held at the CSJ 96th Annual Meeting at Doshisha University on March 26, 2016. 

2016/1/13-17 Our supported event "The Symposium on Surface and Nano Science 2016 (SSNS’16) " was held.

Date : 2016/1/13/(Wed)-17(Sun)
 Place : New Furano Prince Hotel

Sponsored by Thin Film and Surface Physic Division of Applied Physics ociety of Japan
Supported by The Surface Science Society of Japan, The Physical Society of Japan, "3D Active-Site Science"

2016/1/9-11 The members gave specially-planned lectures at the 29th Annual Meeting of the Japanese Society for Synchrotron Radiation Research (JSSRR2016)

Date 2016/01/09(Sat)-11(Mon)
Venue The University of Tokyo Kashiwa Campus Station Satellite/Kashiwa-No-Ha Conference Center/OakVillage Kashiwanoha


Specially-Planned Lecture 1

Date 2016/01/10 (Sun) 9:00-12:00

Venue Kashiwa-No-Ha Conference Center


Titiel : Frontiers in Visualization of 3D Active-Site


Hiroo Tajiri (Japan Synchrotron Radiation Research Institute)

Kouichi Hayashi(Nagoya Institute of Technology

Yusuke Wakabayashi  (Osaka University)

Kazuto Akagi  (Tohoku University)

Yuji SasakiUniversity of Tokyo

Fumihiko Matsui  (Nara Institute of Science and Technology

Tomohiro Matsushita (Japan Synchrotron Radiation Research Institute)

Kazuo Tsutsui  (Tokyo Institute of Technology)

Hiroshi Daimon Nara Institute of Science and Technology

The specially-planned lectures had more than 80 audiances and ended successfully.

2015/12/22 A paper of the collaborative research between our planned research groups was published from ACS Catalysis.

Journal:ACS Catal., Just Accepted Manuscript 
Tittle:Design of Core-Pd/Shell-Ag Nanocomposite Catalyst for Selective Semihydrogenation of Alkynes
Authors :T. Mitsudome, T. Urayama, K. Yamazaki, Y. Maehara, J. Yamasaki, K. Gohara, Z. Maeno, T. Mizugaki, K. Jitsukawa, K. Kaneda  
DOI: 10.1021/acscatal.5b02518

2015/12/14 Our member's paper was published and its press release was issued.

Journal :Scientific Reports (Electric Journal of Nature Publishing Group)
Tittle:Time-resolved X-ray Tracking of Expansion and Compression Dynamics in Supersaturating Ion-Networks
Authors :Y. Matsushita, H. Sekiguchi, K. Ichiyanagi, N. Ohta K. Ikezaki, Y. Goto, Y. C. Sasaki
DOI No.:10.1038/srep17647

2015/12/5 Site Visit and Coordination Committee Meeting in Okayama University

Site Visit of Okayama University was held on 5th-December.  After presentations of recent results of Okayama Univ. Group, we visit laboratories of Prof. Kubozono, Prof. Yokoya, and Prof. Kudoh.  We also had a Coordination Committee Meeting in Okayama
Univ. to discuss the project plans including
organization of the next international conference and

2015/11/28 The lectures at "Spring School" was released at Youtube.

Click here to watch the lectures

2015/11/27-28 Our supported workshop "The present and future of organic photovoltaicswas held. 

Date : 2015/11/27 (Fri)-28(Sat)
Place : Graduate School of Materials Science, Nara Institute of Science and Technology
Click here for the detailed information.
Organized by Nara Institute of Science and Technology
Supported by "3D-active Site Science"

2015/11/23-24 Our supported event entitled "A variety of microscopic surface imaging" has been held.

Date : 2015/11/23(Mon) - 2015/11/24(Tue)
Venue :  Shingu-sou (http://www.shinguso.com/shisetu.html
Event : The 3rd Meeting of Young Researchers' Society for a Variety of Microscopic Imaging Techniques, The Japanese Society of Microscopy "A variety of microscopic surface imaging"

For the details of the event, please click here.

Our member gave an invited speech.
   ●Speaker : Prof. Yusuke Wakabayashi (Osaka University)

2015/11/23-27  "Asian Polyolefin Workshop 2015" (APO2015) was held as a co-organized event

Date : 2015/11/23(Mon)-2015/11/27(Fri)
Venue :  Tokyo Metropolitan University 
Topics : 
      ●Olefin polymerization catalysts
      ●Synthesis of new, fine polyolefins
      ●Structure and property analysis of polyolefins
      ●Engineering aspects of olefin polymerization
Please click here for the details of the lecture on Nov. 23 by Prof. Dr. Walter Kaminsky who has contributed to discover and industrialize metallocene catalyst.
Organized by Catalysis Society of Japan
Co-corganized by 3D Active-Site Science

2015/11/14-15 A supported program was attended to the event "Science Agora".

The biggest science event “Science Agora” (http://www.jst.go.jp/csc/scienceagora/) sponsored by Japan Science and Technology Agency was held in the Odaiba area of Tokyo and we supported the program sponsored by Protein Data Bank Japan(PDBj).


Booth No Aa-063

“Let’s touch the parts of creatures” (at 1st floor of Hall A)


2015/11/13-15 9th Joint Symposium of the MEXT Projects on Condensed Matter Science was held. 

Date :2015/11/13(Fri)-15(Sun)
Place:University of Tokyo
           ・Lecture Hall on 5th Floor of Science Chemistry Bldg. on Nov.13

The members gave lectures.
Date & time :15:20-16:50 on 2015/11/13(Fri)
● Hiroshi Daimon (Nara Institute of Science and Technology)
● Kouichi Hayashi(Nagoya Institute of Technology)
● Yuji Sasaki (University of Tokyo)

2015/11/12  A member of this project delivered a lecture on holography in Graduate School of Ibaraki University.

Prof. Ohoyama (Ibaraki Univ) gave a lecture on neutron holography in graduated school of science and engineering, Ibaraki Univ (Hitachi, Japan).  Importance of understanding of local structures, principle of holography and resent results of holography were explained to students of the master course.

2015/11/07 A member gave a lecture on neutron holography in an extramural lecture meeting to th e public.

PSJ Extramural Lecture on Crystal and diffraction: 100th Anniversary
of Bragg reflection
Date:2015/11/7 (Sat)
Venue:Koshiba Hall, The University Tokyo
Organiser:Physical Scoiety of Japan


This event was an commemorating lecture meeting of 100th anniversary of the discovery of Bragg reflection.  Over 140 people including 14 high school students were present.  Four lectures about investigations using X-ray, electrons, positrons and neutrons are presented for high school students and people who are interesting in science.  Prof. Ohoyama (Ibaraki Univ.), a member of this project, gave a lecture on holography and local structures investigations.  

2015/11/2-3 Three members gave invited talks in international symposium ISAMMDoF2015 in Kumamoto Univ.

International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom
Venue: Kumamoto Univ. (Kumamoto)


Prof. Koichi Hayash (Nagoya Institute of Technology)
Prof. Kenji Ohoyama (Ibaraki Univ.)
Prof. Fumihiko Matsui (Nara Institute of Science and Technology)

2015/11/06 The following paper was published fromJournal of the American
Chemical Society.

"One-step Synthesis of Core-Gold/Shell-Ceria Nanomaterial and Its Catalysis for Highly Selective Semihydrogenation of Alkynes"
Takato Mitsudome, Masaaki Yamamoto, Zen Maeno,Tomoo Mizugaki, Koichiro
Jitsukawa, and Kiyotomi Kaneda
J. Am. Chem. Soc. (Communication)

2015/10/28 Special session was held at ALC'15

Atomic Level Characterization (ALC)'15    
 Date :2015/10/25(Sun)-30(Fri)
 Venue: Kunibiki Messe (1-2-1 Gakuen minami, Matsue-City, Shimane, Japan) 
 Suponsored by : The 141th Committee on Microbeam Analysis of Japan Society for the Promotion of Science

Special Session on 3D Active-Site Science (2015/10/28)
Session Title "3D holographic imaging and characterizations of active atomic sites"
Date/Time : 2015/10/28 (Wed) 9:00-12:30
Invited Speakers 
  ● Prof. Hiroshi DAIMON (Nara Institute of Science and Technology) 
  ● Prof. Chuck FADLEY (University of California, Davis) 
  ● Prof. Pawel KORECKI (Jagiellonian University)
  ● Prof. Peter KRÜGER (Chiba University)
  ● Dr. Lada YASHINA (Moscow university)

2015/10/11-15 The members gave invited lectures on JCS-2015 held in Slovakia

The 6th JCS International Symposium on Theoretical Chemistry (JCS-2015)
the Congress Center of the Slovak Academy of Science, Slovakia 

●Speaker 1) Yasuteru Shigeta, University of Tsukuba (Oct.12, 2015)  
  Title : Simple Conformational Search Algorithms For Protein Folding

●Speaker 2) Yu Takano, Hiroshima City University (Oct.14, 2015)
  Title : Theoretical Analysis of the Electronic Asymmetry of the Special Pair
            Cation Radical in the Photosynthetic Reaction Center

http://jcs-2015.sav.sk http://jcs-2015.sav.sk/node/4 (Program

2015/9/18 The member has given an invited lecture at the symposium of JPS 2015 Autumn Meeting

JPS 2015 Autumn Meeting
   Venue : Senriyama campus, KANSAI University
【Joiong Symposium of Field 5 and Field 9】
   Date/Time of Symposium : 2015/9/18(Fri)13:30-17:00
   Symposium Title : The stream and prospects of condensed matter physics in 
                              subsurface region using novel spectroscopy 
   Lecture Title : Atomic-Orbital-Excited Diffraction as Local Electronic Property
                        Analysis Method
   Speaker : Prof. Fumihiko Matsui (Nara Institute of Science and Technology)

2015/09/16 Head Investigator, Prof. Hiroshi Daimon has given a special lecture at the 116th Meeting of Calysis Society of Japan

Date : 2015/9/16(Wed)
Venue : Mie University
Title : Challenge to visualize the atomic rearrangement in chemical reaction by “3D active-site science”
Speaker : Prof. Hiroshi Daimon (NAIST)

2015/09/23 The member has given an invited lecture at "Advances in Polylefins 2015".

Advances in Polyolefins 2015
Place:Santa Rosa, California, USA
Title :Synthesis of Cyclic Olefin (Co)Polymers by Olefin Insertion/Metathesis Polymerization
Speaker : K. Nomura, Tokyo Metropolitan University

2019/09/19 Theory group meeting has been held.

Date : 2015/09/19 (Sat)14:00 - 18:00 
Place:Osaka University Nakanoshima Center
There were 16 members attending this meeting.  They had active discussions and exchanged information for the purpose of promoting their collaborative researches.

2019/09/19 Theory group meeting has been held at Osaka University Nakanoshima Center.

2015/09/13 The cosponsored symposium has been held at the 53rd Annual Meeting of Biophysical Society of Japan and the members of 3D Active-Site Science have given their speech

Date : 2015/9/13(Sun)
Venue : Kakuma Campus of Kanazawa University
Symposium Title : Novel 3D imaging of active sites in biomolecular systems to understand the biochemical functions
1) Direct 3D atomic structure analysis project for active-site of bio-molecules by atomic-resolution holography(Hiroshi Daimon /NAIST)
2) Single Molecule Observations by Quantum Beams and Analysis of Functional Active-sites(Yuji Sasaki /The University of Tokyo)
3)Toward understanding ligand-gated ion channels -Potential of diffracted X-ray tracking and atomic resolution holography- (Yuri Nishino/Univ. Hyogo)
4) A QM/MM study of catalytic mechanism of nitrile hydratase (Megumi Kayanuma/Univ. Tsukuba)
5) Challenge of X-ray fluorescence hologaphy toward biomaterials (Koichi Hayashi/Nagoya Inst.of Tech.)
6) Structural dynamics measurements of the intermediate states in the ligand-photolysis of hemoglobin (Ayana Sato/ch. Med., Univ. Jichi)
7) Theoretical study of the relationship between heme distortion and redox potential(Yu Takano/Hiroshima City Univ.)

2015/09/07    "International Workshop for Green Photonics" has been held as a cosponsorship event

Date: 2015/9/7(Mon) 13:30〜17:45
Nara Institute of Science and Technology,  Graduate School of Materials Science, Lecture Room

Download  (PDF)

Nara Institute of Science and Technology,  Graduate School of Materials Science

3D Active-Site Science Project

2015/09/4-6  2nd Report Meeting of Recent Results has been held in Tsukuba

Venue: KEK, Tsukuba Campushttps://www.kek.jp/ja/Access/Tsukuba/
 Mt Tsukuba KEISEI Hotelhttp://tsukuba.pw/hotel/index.html
9/4 (KEK) : Greeting from Prof. DAIMONProf. MURAKAMI (KEK-PF), activity reports by Planned Research Group ,
site visit of PF
9/4 (Hotel): Poster session, Meeting dinner
9/5 (Hotel): Activity Reports by young researchers and open type research group , poster session
9/6 (Hotel): Activity Reports by open type research group
This meeting has been held for three days.  There are 105 participants in total including members of 3D active-site science, the advisers, Prof. Tsukada, Prof. Kawai, the study researchers, Prof. Katagiri, and Prof. Kojima and lots of graduate students of the related labs.
The following people got the poster prize named "Daimon Prize" among the 63 posters.
1st Prize : Fumina Sato (Jichi Medical University / Biological Materials Group)
2ne Prize : Lu Zheng (Okayama University / Organic Device Group) 
                Mitsuo Shoji (University of Tsukuba / Biomolecular Simulation Group)
As the participants has stayed together for three days, they could concentrate to get the information of the studies-in-progress, exchange to each study and discuss the future study plans.  Also it must be a good opportunity for the young researcher to get a strong motivation to move forward their study.

2015/08/31 - 09/04 27th Computational Materials Design (CMD®) Workshop has been held 

Date 2015/08/31~09/4
Venue:Osaka University (Osaka, Japan)
Access Map
Deadline of Registration: 2015/07/26

Institute for NanoScience Design (INSD),Osaka University
Graduate School of Engineering Science, Osaka University
Institute of Scientific and Industrial Research, Osaka University
Graduate School of Engineering, Osaka University
Graduate School of Science, Osaka University
Tokyo University of Science
Computational Materials Science Initiative(CMSI)
Japan Society for the Promotion of Science (JSPS) Core-to-Core Program A.Advanced Research Networks
Osaka University Quantum Engineering Design Research Initiative (OU-QEDRI)
Osaka University Future Research Initiative Group Support Project
Grant-in-Aid for Scientific Research on Innovative Areas "3D ACTIVE-SITE SCIENCE"

2015/08/08   Coordination Committee Meeting was held in Kyoto

2015/07/21 Data Analysis Tutrial was held at SPring-8.

Date : 2015/07/21  14:30- (~2hr)
Venue: SPring-8 Office of 3D Active-Site Science
Lecturer: Dr. T. Matsushita (SPring-8)
Contents : In this tutrial course, lectures of Analysis of fluorescent X-ray holography and Photoelectron Holography were given.  18 researchers held and had active discussions about analysis techniques.

This tutorial course will be held frequently on request.

2015/07/13    News Letter  No.3 was published.


* Introduction of Open Type Research
* Events
・ 20150221 Seminar of Computational Science
・ 20150223-27 CMD Workshop
・ 20150302 Opening Ceremony of SPring-8 Office
・ 20150314-15 1st meeting for progress reports
・ 20150426-30 Int'l. Workshop at Bonn
・ 20150530-31 Spring School 2015
* Highlights
* Schedule

2015/07/16   Coordination Committee Meeting was held at SPring-8

2015/07/4 Site Visit and Coordination Committee Meeting in Osaka Univ.

Reports of recent activities by Prof. Mitsudome, Prof. Wakabayashi, Prof. Yamazaki, Prof. Morikawa

Site visit of experimental facilities, in particular 3 MV Ultra-High Voltage Electron Microscopy (UHVEM).

Coordination Committee Meeting was also held at Osaka Univ.

2015/06/17 Prof. Hayashi attended at an International conference as an invited speaker

The 5th International Symposium on Organic and Inorganic Electronic Materials and Related Nanotechnologies (EM-NANO 2015)
Venue:TOKI MESSE Niigata Convention Center
Title : X-ray Fluorescence Holography for Visualization of 3D Local Structures
Speaker : Koichi Hayashi, Tohoku University

2015/5/30-31   Spring School 2015 of 3D active-site sciwas held in Nara


Venue:Nara Kasugano International Forum

Attendant:Mainly students of Master and Doctor courses, and some faculty members

Spring School 2015 "Introduction and Application of scattering and spectroscopy techniques for investigation of 3D active-site science" was held in Nara, which included 11 lectures and a poster session (28 posters). 76 young persons discussed with other attendants and lecturer

2015/05/11&12   Coordination Committee Meeting was held in SPring-8.

2015/05/11 Kick-off Meeting of Open Type Research was held in SPring-8.

Venue SPring-8 Lecture Hall
13:00- 14:30 Introduction of Key members
14:30- 17:00 Presentations by Open type Researches
17:00- 18:00 Site tour of SPring-8
19:00- 21:00 Banquet

10:00- 12:00 Group Meeting
12:00- 13:00 Coordination Committee Meeting
13:00-       Free Discussion and Closing


2015/04/26-04/30 International WS"Element Specific Structure Determination in Materials on Nanometer and Sub-Nanometer Scales using modern X-Ray and Neutron Techniques" was held in Germany.

"Element Specific Structure Determination in Materials on Nanometer and Sub-Nanometer Scales using modern X-Ray and Neutron Techniques"
Date: 2015/04/26-30
Venue: Bad Honnef, Bonne, Germany
Home page

Scientific Organizers: 
Prof. Dr. Wolf-Christian Pilgrim
Dr. Habil Pawel Korecki
Prof. Kouichi Hayashi

The 1st international activity of this project was successfully held. 26 Japanese scientist were held.

2015/03/14-15 First Report Meeting of Recent Results was held in Kyoto

Date 22015/03/14-15
Venue:International Institute for Advanced Studies (IIAS) (Kyoto, Japan)


The 1st Report Meeting of Recent Results was held at IIAS, which is a core facility in Kansai Science City. Poster sessions of all the members of Project, and reports of key results of each planed research groups was held.

2015/03/02 Opening Ceremony of SPring-8 Office of this project has held.

Opening Ceremony of SPring-8 Office of this project has held in SPring-8 with 25 attendants.  As invited guests, Doi (Director General of JASRI), Noda (Director General of JASRI),  Kagoshima (Professor, University of Hyogo), Takada (Manager of the Research & Utilization Division, JASRI) and Ishikawa (Director of RIKEN SPring-8 Center) extended their congratulations to this project.