Updated on 2026/06/21

写真a

 
ANDO YASUNOBU
 
Organization
Institute of Integrated Research Laboratory for Chemistry and Life Science Associate Professor
Title
Associate Professor
External link

Degree

  • 博士(理学) ( 東京大学 )

Research Areas

  • Nanotechnology/Materials / Thin film/surface and interfacial physical properties

Papers

  • Dielectric Response of Hydrogenated Borophene Monolayers from First-Principles Density Functional Theory Calculations

    Arpita Varadwaj, Yasunobu Ando, Masahito Niibe, Takahiro Kondo, Iwao Matsuda, Masato Kotsugi

    ACS Omega   11 ( 15 )   23007 - 23019   2026.4

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    Publishing type:Research paper (scientific journal)   Publisher:American Chemical Society (ACS)  

    DOI: 10.1021/acsomega.5c12691

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  • Fitting of nonnegative physical models based on statistical divergence: application to thermally stimulated depolarization currents

    Yasunobu Ando, Shusuke Kasamatsu, Suguru Iwasaki, Yumi Tanaka

    Science and Technology of Advanced Materials: Methods   2025.12

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1080/27660400.2024.2441102

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  • Automated elucidation of crystal and electronic structures in boron nitride from X-ray absorption spectra using uniform manifold approximation and projection

    Reika Hasegawa, Arpita Varadwaj, Alexandre Lira Foggiatto, Masahito Niibe, Takahiro Yamazaki, Masafumi Horio, Yasunobu Ando, Takahiro Kondo, Iwao Matsuda, Masato Kotsugi

    SCIENTIFIC REPORTS   15 ( 1 )   2025.11

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1038/s41598-025-18580-z

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  • Visualizing Concerted Ion Migration of Superionic Conductors via Directed Graphs

    Ryuhei Sato, Yasunobu Ando, Kartik Sau, Yasushi Shibuta

    2025.8

  • Capacity Estimation and Knee Point Prediction Using Electrochemical Impedance Spectroscopy for Lithium Metal Battery Degradation via Machine Learning

    Qianli Si, Shoichi Matsuda, Yasunobu Ando, Toshiyuki Momma, Yoshitaka Tateyama

    Advanced Science   2025.7

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    DOI: 10.1002/advs.202502336

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  • Rolling two-dimensional covalent organic framework (COF) sheets into one-dimensional electronic and proton-conductive nanotubes

    Zhuowei Li, Rajendra Prasad Paitandi, Yusuke Tsutsui, Wakana Matsuda, Masaki Nobuoka, Bin Chen, Samrat Ghosh, Takayuki Tanaka, Masayuki Suda, Tong Zhu, Hiroshi Kageyama, Yoshihiro Miyake, Hiroshi Shinokubo, Makito Takagi, Tomomi Shimazaki, Masanori Tachikawa, Katsuaki Suzuki, Hironori Kaji, Yasunobu Ando, Takahiro Ezaki, 関 修平

    Proceedings of the National Academy of Sciences   2025.4

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    <jats:p>
    Mimicking the interconvertible carbon allotropes of 2-dimensional (2D) graphene and 1-dimensional (1D) carbon nanotubes (CNTs), herein we report the in situ transformation of 2D π-conjugated covalent organic frameworks (COFs) sheet into 1D nanotubular structures via self-assembly the sheets at solvent interfaces. The facile “roll-sheets” self-assembly resulted in coaxial nanotubes with uniform cross-sectional diameter, which was realized for diazapyrene-based COFs but not for the corresponding pyrene COF, although both possess similar chemical structures. Upon replacing the carbon atoms at 2,7-positions of pyrene with nitrogen, contrasting optical and electronic properties were realized, reflecting the rolled structure of the conjugated 2D sheets. The nanotubes exhibited concerted electronic- and proton-conducting nature with stable conducting pathways at ambient conditions. The nitrogen centers act simultaneously as the site for charge carrier doping and proton acceptors, as evidenced by the high photo- and electrical conductivity, as well as the record proton conductivity (σ = 1.98 S cm
    <jats:sup>−1</jats:sup>
    ) results. The present diazapyrene-based 1D nanotubular COF serves as a unique materials platform with electronic conduction in the wall and proton conduction in the core, respectively.
    </jats:p>

    DOI: 10.1073/pnas.2424314122

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  • Asymmetric simple exclusion process with concerted hopping

    Takahiro Ezaki, Kai Kihara, Katsuhiro Nishinari, Yasunobu Ando

    Physical Review Research   2025.4

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevResearch.7.023068

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  • Discovery of bicyclic borane molecule B14H26

    Xiaoni Zhang, Tomoko Fujino, Yasunobu Ando, Yuki Tsujikawa, Tianle Wang, Takeru Nakashima, Haruto Sakurai, Kazuki Yamaguchi, Masafumi Horio, Hatsumi Mori, Jun Yoshinobu, Takahiro Kondo, Iwao Matsuda

    Communications Chemistry   2025.1

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1038/s42004-025-01409-1

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  • Developing a Machine-Learning-based Robotic System for Mixing Solvents

    Jingmin Tang, Takeru Nakashima, Masashige Miyamoto, Xiaoni Zhang, Masafumi Horio, Yasunobu Ando, Iwao Matsuda

    e-Journal of Surface Science and Nanotechnology   2025.1

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    Publishing type:Research paper (scientific journal)   Publisher:Surface Science Society Japan  

    DOI: 10.1380/ejssnt.2025-001

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  • Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy

    Yusuke Sato, Yuki Fukaya, Akito Nakano, Takeo Hoshi, Chi-Cheng Lee, Kazuyoshi Yoshimi, Taisuke Ozaki, Takeru Nakashima, Yasunobu Ando, Hiroaki Aoyama, Tadashi Abukawa, Yuki Tsujikawa, Masafumi Horio, Masahito Niibe, Fumio Komori, Iwao Matsuda

    Physical Review Materials   2025.1

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevMaterials.9.014002

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  • Machine Learning‐Assisted Survey on Charge Storage of MXenes in Aqueous Electrolytes

    Kosuke Kawai, Yasunobu Ando, Masashi Okubo

    Small Methods   2025.1

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/smtd.202400062

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  • Maximum a posteriori estimation for high-throughput peak fitting in X-ray photoelectron spectroscopy

    Tarojiro Matsumura, Naoka Nagamura, Shotaro Akaho, Kenji Nagata, Yasunobu Ando

    Science and Technology of Advanced Materials: Methods   2024.12

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1080/27660400.2024.2373046

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  • Solid-electrolyte-inspired totally asymmetric simple exclusion process with parallel channels and random defects

    Kai Kihara, Katsuhiro Nishinari, Yasunobu Ando, Takahiro Ezaki

    Physical Review Research   2024.11

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevResearch.6.043210

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  • Introduction for “EMPeaks”, High-throughput Spectrum Analysis Assisted by Machine Learning Invited Reviewed

    Naoka Nagamura, Yasunobu Ando

    Vacuum and Surface Science   67 ( 10 )   500 - 505   2024.10

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    Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.1380/vss.67.500

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  • Diffusion-facilitated transport of self-driven particles in polycrystalline structures

    Takahiro Ezaki, Katsuhiro Nishinari, Yasunobu Ando

    Physical Review Research   2024.8

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevResearch.6.L032032

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  • Dimensional crossover and chirality of boron adsorbates on copper (110) surfaces

    Yuki Tsujikawa, Takeru Nakashima, Xiaoni Zhang, Kazuki Yamaguchi, Masafumi Horio, Masahiro Haze, Yukio Hasegawa, Fumio Komori, Takahiro Kondo, Yasunobu Ando, Iwao Matsuda

    Physical Review Materials   8 ( 8 )   2024.8

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    Publishing type:Research paper (scientific journal)   Publisher:American Physical Society (APS)  

    DOI: 10.1103/physrevmaterials.8.084003

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    Other Link: http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevMaterials.8.084003/fulltext

  • Macroscopic sheets of hydrogen boride and their spectroscopic evaluation International journal

    Kazuki Yamaguchi, Masahito Niibe, Xiaoni Zhang, Toshihide Sumi, Masafumi Horio, Yasunobu Ando, Jun-ichi Yamaura, Eiken Nakamura, Kiyohisa Tanaka, Takahiro Kondo, Iwao Matsuda

    Physical Review Materials   2024.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/physrevmaterials.8.074005

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  • High-Throughput Calibration-Free Laser-Induced Breakdown Spectroscopy

    Tarojiro Matsumura, Tomoko Takahashi, Kenji Nagata, Yasunobu Ando, Akira Yada, Blair Thornton, Tatsu Kuwatani

    ACS Earth and Space Chemistry   8 ( 6 )   1259 - 1271   2024.6

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acsearthspacechem.4c00067

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  • Phase stability and band degeneracy of quasi-one-dimensional boron chain polymorphs embedded in LiB crystals Reviewed

    Takeru Nakashima, Ikuma Tateishi, Yuki Tsujikawa, Masafumi Horio, Takahiro Kondo, Iwao Matsuda, Yasunobu Ando

    Physical Review B   2024.4

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.109.165104

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  • Quasi-Periodic Growth of One-Dimensional Copper Boride on Cu(110) Reviewed

    Yuki Tsujikawa, Xiaoni Zhang, Kazuki Yamaguchi, Masahiro Haze, Takeru Nakashima, Arpita Varadwaj, Yusuke Sato, Masafumi Horio, Yukio Hasegawa, Fumio Komori, Masaki Oshikawa, Masato Kotsugi, Yasunobu Ando, Takahiro Kondo, Iwao Matsuda

    Nano Letters   24 ( 4 )   1160 - 1167   2024.1

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:American Chemical Society (ACS)  

    DOI: 10.1021/acs.nanolett.3c03861

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  • Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane

    Yasunobu Ando, Takeru Nakashima, Heming Yin, Ikuma Tateishi, Xiaoni Zhang, Yuki Tsujikawa, Masafumi Horio, Nguyen Thanh Cuong, Susumu Okada, Takahiro Kondo, Iwao Matsuda

    Molecules   28 ( 3 )   2023.2

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.3390/molecules28031225

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  • High-throughput XPS spectrum modeling with autonomous background subtraction for 3d5/2 peak mapping of SnS Reviewed

    Tarojiro Matsumura, Naoka Nagamura, Shotaro Akaho, Kenji Nagata, Yasunobu Ando

    Science and Technology of Advanced Materials: Methods   3   2159753(1) - 2159753(11)   2023.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1080/27660400.2022.2159753

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  • Developing a Simple Scanning Probe System for Soft X-ray Spectroscopy with a Nano-focusing Mirror

    Hiroshi Ando, Masafumi Horio, Yoko Takeo, Masahito Niibe, Tetsuya Wada, Yasunobu Ando, Takahiro Kondo, Takashi Kimura, Iwao Matsuda

    e-Journal of Surface Science and Nanotechnology   2023

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    We developed a compact system for the spectroscopic mapping of a microstructure with a nano-focused beam at a soft X-ray beamline of synchrotron radiation. The experimental setup comprises a Wolter mirror and sample that are arranged with two mounting stages. The Wolter mirror is aligned with three degrees of freedom, and the sample with two degrees. The system generates a beam with an 800-nm spot and maps out a chemical distribution of non-uniform material through near-edge X-ray fine structure spectroscopy. The design and actual system are suited to experiments conducted with a nano-focused X-ray beam at beamlines of synchrotron radiation or an X-ray free-electron laser. Additionally, this technical note presents guidelines for actual experiments.

    DOI: 10.1380/ejssnt.2023-020

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  • Developing a Simple Scanning Probe System for Soft X-ray Spectroscopy with a Nano-focusing Mirror

    Hiroshi Ando, Masafumi Horio, Yoko Takeo, Masahito Niibe, Tetsuya Wada, Yasunobu Ando, Takahiro Kondo, Takashi Kimura, Iwao Matsuda

    e-Journal of Surface Science and Nanotechnology   2023

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1380/ejssnt.2023-020

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  • Machine-learning based spectral analysis of chemical vapor deposited monolayer MoS2–Nb-doped MoS2 lateral homojunctions

    Matsumura Tarojiro, Okada Mitsuhiro, Nagamura Naoka, Ando Yasunobu, Yamada Takatoshi, Kubo Toshitaka

    Abstract book of Annual Meeting of the Japan Society of Vacuum and Surface Science   2023   1Fa04   2023

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    Language:English   Publisher:The Japan Society of Vacuum and Surface Science  

    Spectroscopic measurements such as electron spectroscopy for chemical analysis (ESCA) and Raman are fundamental tools for obtaining information on the structure and properties of crystals. Recently, the sophistication, complication, and automation of measurement and the emergence of machine learning, which requires huge amounts of data and/or analysis, have led to an increase in the number of datasets and an explosion in the burden of its analysis quickly and accurately.

    Transition metal dichalcogenides, such as MoS2 and WS2, are establishing themselves as the possible post-Si candidate as the next generation semiconductor. However, the issue of immaturity of the doping technique, which is the most fundamental requirement for the application of semiconductor devices, has not yet been fully solved. To solve the issue, we have been developing carrier doping technique for MoS2 by elemental substitutional doping during the chemical vapor deposition growth. Through the study, we have successfully obtained partially-Nb-doped MoS2 monolayers (i.e., MoS2–MoS2:Nb) [1]. In this talk, we will focus on machine learning analysis of spectroscopic data of MoS2–MoS2:Nb using ESCA.

    The optical microscope image of the obtained sample is shown in Fig. 1a. Triangular-shape crystal can be found, which is a typical crystal shape of monolayer MoS2. The contrast is different only at the outer edge, indicating that the optical properties of the obtained sample have changed. Raman spectra showed that the inner region was pristine MoS2, while the outer one was doped MoS2 (data not shown in the abstract). To visualize the planar distribution of Nb4+ 3d5/2 of the crystal, we used a synchrotron soft X-ray scanning photoelectron microscopy system, which can obtain three-dimensional spatially resolved ESCA datasets, called “3D nano-ESCA” [2]. The lateral spatial resolution of “3D nano-ESCA” is ~100 nm. However, due to the peculiarities of the obtained results, it was challenging to analyze the obtained spectra by curve fitting with hands. Therefore, we performed spectral curve fitting using the spectral-adopted expectation-constrained maximization algorithm [3, 4]. The results are shown in Fig. 1b. The presence of Nb4+ was confirmed only at the outer edge of the crystal, confirming the selective Nb doping at the outer edge. Furthermore, we have made Mo4+ 3d5/2 peak position mapping through the same process (Fig. 1c). We observed a low binding energy shift of Mo4+ 3d5/2 peak, indicating the p-type nature of the Nb-doped region.

    In summary, we have successively measured and analyzed spatially-resolved ESCA spectra of MoS2–MoS2:Nb with machine-learning-based spectral analysis. 3D nano-ESCA measurement and following analysis showed the Nb doping and corresponding p-type nature at the edge region of the crystal. Not only the ESCA spectra, the fast and automated curve fitting method would drive and save time for the analysis of various spectroscopic measurements.



    References

    [1] M. Okada et al., APL Mater., 9, 121115 (2021).

    [2] N. Nagamura et al., Carbon, 152, 680 (2019).

    [3] T. Matsumura et al., Sci. Technol. Adv. Mater., 20, 733 (2019).

    [4] T. Matsumura et al., Sci. Technol. Adv. Mater.: Methods, 1, 45 (2021).

    DOI: 10.14886/jvss.2023.0_1fa04

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  • Homotopic analysis of quantum states in two-dimensional polymorphs by a herringbone lattice model

    Yasunobu Ando, Xiaoni Zhang, Yuki Tsujikawa, Yusuke Sato, Masafumi Horio, Jun Haruyama, Osamu Sugino, Takahiro Kondo, Iwao Matsuda

    Physical Review B   106 ( 19 )   2022.11

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    DOI: 10.1103/PhysRevB.106.195106

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  • Structural and electronic evidence of boron atomic chains Reviewed

    Yuki Tsujikawa, Masafumi Horio, Xiaoni Zhang, Tomoaki Senoo, Takeru Nakashima, Yasunobu Ando, Taisuke Ozaki, Izumi Mochizuki, Ken Wada, Toshio Hyodo, Takushi Iimori, Fumio Komori, Takahiro Kondo, Iwao Matsuda

    Physical Review B   106 ( 20 )   2022.11

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/physrevb.106.205406

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    Other Link: http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.106.205406/fulltext

  • Electronic Topological Transition of 2D Boron by the Ion Exchange Reaction

    Xiaoni Zhang, Yuki Tsujikawa, Ikuma Tateishi, Masahito Niibe, Tetsuya Wada, Masafumi Horio, Miwa Hikichi, Yasunobu Ando, Kunio Yubuta, Takahiro Kondo, Iwao Matsuda

    Journal of Physical Chemistry C   126 ( 30 )   12802 - 12808   2022.8

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.2c02431

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  • Tuning of Bayesian optimization for materials synthesis: simulation of the one-dimensional case

    Ryo Nakayama, Ryota Shimizu, Taishi Haga, Takefumi Kimura, Yasunobu Ando, Shigeru Kobayashi, Nobuaki Yasuo, Masakazu Sekijima, Taro Hitosugi

    Science and Technology of Advanced Materials: Methods   2022.4

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    Publishing type:Research paper (scientific journal)   Publisher:Informa UK Limited  

    DOI: 10.1080/27660400.2022.2066489

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  • Relationship between Electric Double-Layer Structure of MXene Electrode and Its Surface Functional Groups

    Tatau Shimada, Norio Takenaka, Yasunobu Ando, Minoru Otani, Masashi Okubo, Atsuo Yamada

    Chemistry of Materials   34 ( 5 )   2069 - 2075   2022.3

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    Publishing type:Research paper (scientific journal)   Publisher:American Chemical Society (ACS)  

    DOI: 10.1021/acs.chemmater.1c03328

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  • Electronic, adsorption, and hydration structures of water-contained Na-montmorillonite and Na-beidellite through the first-principles method combined with the classical solution theory

    Satoshi Hagiwara, Yasunobu Ando, Yuta Goto, Susumu Shinoki, Minoru Otani

    Physical Review Materials   2022.2

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevMaterials.6.025001

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  • High-throughput spectral data analysis in laser-induced breakdown spectroscopy using the spectrum adapted ECM algorithm

    Matsumura Tarojiro, Takahashi Tomoko, Nagata Kenji, Ando Yasunobu, Yada Akira, Kuwatani Tatsu

    Annual Meeting of the Geological Society of Japan   2022   154   2022

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    Language:Japanese   Publisher:The Geological Society of Japan  

    DOI: 10.14863/geosocabst.2022.0_154

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  • Growth of MoS2–Nb-doped MoS2 lateral homojunctions: A monolayer p–n diode by substitutional doping

    Mitsuhiro Okada, Naoka Nagamura, Tarojiro Matsumura, Yasunobu Ando, Anh Khoa Augustin Lu, Naoya Okada, Wen-Hsin Chang, Takeshi Nakanishi, Tetsuo Shimizu, Toshitaka Kubo, Toshifumi Irisawa, Takatoshi Yamada

    APL Materials   9 ( 12 )   121115 - 121115   2021.12

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    Publishing type:Research paper (scientific journal)   Publisher:AIP Publishing  

    Monolayer transition metal dichalcogenides (TMDs) have been considered as promising materials for various next-generation semiconductor devices. However, carrier doping techniques for TMDs, which are important for device fabrication, have not been completely established yet. Here, we report a monolayer p–n junction formed using in situ substitutional doping during chemical vapor deposition (CVD). We synthesized monolayer MoS2–Nb-doped MoS2 lateral homojunctions using CVD and then characterized their physical and electrical properties. The optimized growth condition enabled us to obtain spatially selective and heavy Nb doping in the edge region of a single-crystalline MoS2, thus resulting in an obvious work function difference between the inner and edge regions of the crystal. The obtained monolayer crystal demonstrated n-type and degenerate p-type semiconducting behaviors in each region, and a clear rectifying behavior across the n-type and p-type interface was observed. We believe that the results obtained can expand the research field of exploring two-dimensional homo p–n junctions, which can be important for realizing various TMD-based devices, such as diodes and field-effect transistors, with low-contact resistance.

    DOI: 10.1063/5.0070333

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  • Bayesian Modeling of the Equation of State for Liquid Iron in Earth's Outer Core

    T. Matsumura, Y. Kuwayama, K. Ueki, T. Kuwatani, Y. Ando, K. Nagata, S. Ito, H. Nagao

    Journal of Geophysical Research: Solid Earth   126 ( 12 )   2021.12

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    Publishing type:Research paper (scientific journal)   Publisher:American Geophysical Union ({AGU})  

    DOI: 10.1029/2021JB023062

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    Other Link: https://onlinelibrary.wiley.com/doi/full-xml/10.1029/2021JB023062

  • Nano-scale Surface and Interface Analysis Using X-ray Spectromicroscopy Assisted by Measurement Informatics

    Naoka NAGAMURA, Tarojiro MATSUMURA, Kenji NAGATA, Shotaro AKAHO, Yasunobu ANDO

    Vacuum and Surface Science   64 ( 8 )   382 - 389   2021.8

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    Publishing type:Research paper (scientific journal)   Publisher:Surface Science Society Japan  

    DOI: 10.1380/vss.64.382

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  • Phase stability of Au-Li binary systems studied using neural network potential

    Koji Shimizu, Elvis F. Arguelles, Wenwen Li, Yasunobu Ando, Emi Minamitani, Satoshi Watanabe

    Physical Review B   103 ( 9 )   2021.3

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.103.094112

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  • Spectrum adapted expectation-conditional maximization algorithm for extending high–throughput peak separation method in XPS analysis

    Tarojiro Matsumura, Naoka Nagamura, Shotaro Akaho, Kenji Nagata, Yasunobu Ando

    Science and Technology of Advanced Materials: Methods   1 ( 1 )   45 - 55   2021.1

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    Publishing type:Research paper (scientific journal)   Publisher:Informa UK Limited  

    DOI: 10.1080/27660400.2021.1899449

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  • Machine learning analysis for RHEED images using EM algorithm

    Yoshinari Asako, Ando Yasunobu, Matsumura Tarojiro, Kotsugi Masato, Nagamura Naoka

    Abstract book of Annual Meeting of the Japan Society of Vacuum and Surface Science   2021   2Dp03S   2021

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    Language:Japanese   Publisher:The Japan Society of Vacuum and Surface Science  

    RHEED (reflection high-energy electron diffraction) is a widely used method for in-situ surface structural analysis of thin films. Since it is difficult to interpret the entire patterns quantitatively, researchers often use limited information such as the intensity oscillation at a given diffraction spot in film thickness estimation. Here, we adopted machine learning techniques for feature extraction from the entire RHEED patterns. We performed peak fitting analysis of the luminance histogram obtained from the time-series image datasets of RHEED patterns of Si surface superstructures during Indium deposition using EM algorithm. One peak component corresponds to the background, and the other corresponds to the diffraction spots. By tracking the change in the dispersion value of the peak, the optimal time for preparing each surface superstructure could be estimated automatically. Our method is expected for the application in data-driven material synthesis.

    DOI: 10.14886/jvss.2021.0_2dp03s

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  • (Invited) Theoretical Study on the Energy Storage Mechanism of Transition-Metal-Carbide MXene By Quantum-Classical Hybrid Simulation

    Yasunobu Ando

    ECS Meeting Abstracts   2020.11

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1149/MA2020-022197mtgabs

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  • Ensemble Learning Approach with LASSO for Predicting Catalytic Reaction Rates

    Akira Yada, Kazuhiko Sato, Tarojiro Matsumura, Yasunobu Ando, Kenji Nagata, Sakina Ichinoseki

    Synlett   2020.11

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:Georg Thieme Verlag KG  

    <title>Abstract</title>The prediction of the initial reaction rate in the tungsten-catalyzed epoxidation of alkenes by using a machine learning approach is demonstrated. The ensemble learning framework used in this study consists of random sampling with replacement from the training dataset, the construction of several predictive models (weak learners), and the combination of their outputs. This approach enables us to obtain a reasonable prediction model that avoids the problem of overfitting, even when analyzing a small dataset.

    DOI: 10.1055/a-1304-4878

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  • High-dimensional neural network atomic potentials for examining energy materials: Some recent simulations

    Satoshi Watanabe, Wenwen Li, Wonseok Jeong, Dongheon Lee, Koji Shimizu, Emi Minamitani, Yasunobu Ando, Seungwu Han

    Journal of Physics: Energy   3 ( 1 )   012003 - 012003   2020.11

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    Publishing type:Research paper (scientific journal)   Publisher:{IOP} Publishing  

    DOI: 10.1088/2515-7655/abc7f3

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  • Capacitive versus Pseudocapacitive Storage in MXene

    Yasunobu Ando, Masashi Okubo, Atsuo Yamada, Minoru Otani

    ADVANCED FUNCTIONAL MATERIALS   30 ( 47 )   2020.11

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/adfm.202000820

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  • Autonomous materials synthesis by machine learning and robotics

    Ryota Shimizu, Shigeru Kobayashi, Yuki Watanabe, Yasunobu Ando, Taro Hitosugi

    APL MATERIALS   8 ( 11 )   2020.11

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/5.0020370

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  • Effects of density and composition on the properties of amorphous alumina: A high-dimensional neural network potential study

    Wenwen Li, Yasunobu Ando, Satoshi Watanabe

    The Journal of Chemical Physics   2020.10

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/5.0026289

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  • Bayesian statistics-based analysis of AC impedance spectra Reviewed

    Yu Miyazaki, Ryo Nakayama, Nobuaki Yasuo, Yuki Watanabe, Ryota Shimizu, Daniel M. Packwood, Kazunori Nishio, Yasunobu Ando, Masakazu Sekijima, Taro Hitosugi

    AIP Advances   67th   2020.4

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/1.5143082

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  • First-principles study of Li-ion distribution at γ-Li3PO4 /metal interfaces

    Koji Shimizu, Wei Liu, Wenwen Li, Shusuke Kasamatsu, Yasunobu Ando, Emi Minamitani, Satoshi Watanabe

    Physical Review Materials   4 ( 1 )   2020.1

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    DOI: 10.1103/PhysRevMaterials.4.015402

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  • Effect of local structural disorder on lithium diffusion behavior in amorphous silicon

    Li, W., Ando, Y.

    Physical Review Materials   4 ( 4 )   2020

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    DOI: 10.1103/PhysRevMaterials.4.045602

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  • Spectrum adapted expectation-maximization algorithm for high-throughput peak shift analysis

    Tarojiro Matsumura, Naoka Nagamura, Shotaro Akaho, Kenji Nagata, Yasunobu Ando

    Science and Technology of Advanced Materials   20 ( 1 )   733 - 745   2019.12

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    Publishing type:Research paper (scientific journal)   Publisher:Informa UK Limited  

    DOI: 10.1080/14686996.2019.1620123

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    Other Link: https://www.tandfonline.com/doi/pdf/10.1080/14686996.2019.1620123

  • Dependence of a cooling rate on structural and vibrational properties of amorphous silicon: A neural network potential-based molecular dynamics study

    Wenwen Li, Yasunobu Ando

    Journal of Chemical Physics   151 ( 11 )   2019.9

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    DOI: 10.1063/1.5114652

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  • Negative dielectric constant of water confined in nanosheets Reviewed

    Sugahara Akira, Ando Yasunobu, Kajiyama Satoshi, Yazawa Koji, Gotoh Kazuma, Otani Minoru, Okubo Masashi, Yamada Atsuo

    Nature Communications   10   2019

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1038/s41467-019-08789-8

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  • Spectrum adapted expectation-maximization algorithm for high-throughput spectral data analysis

    Matsumura Tarojiro, Nagamura Naoka, Akaho Shotaro, Nagata Kenji, Ando Yasunobu

    Annual Meeting of the Geological Society of Japan   2019   104   2019

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    DOI: 10.14863/geosocabst.2019.0_104

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  • Dense charge accumulation in MXene with hydrate melt electrolyte Reviewed

    Kijae Kim, Yasunobu Ando, Akira Sugahara, Seongjae Ko, Yuki Yamada, Minoru Otani, Masashi Okubo, Atsuo Yamada

    Chem. Mater.   31   5190 - 5196   2019

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    DOI: 10.1021/acs.chemmater.9b01334

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  • Application of the inverse Batschelet distribution to measuring the preferred orientation of tourmaline grains Reviewed

    Tarojiro Matsumura, Tatsu Kuwatani, Yasunobu Ando, Toshiaki Masuda

    Journal of Structural Geology   114   288 - 293   2018

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    DOI: 10.1016/j.jsg.2017.12.011

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  • Machine learning approach for prediction of reaction yield with simulated catalyst parameters Reviewed

    Akira Yada, Kenji Nagata, Yasunobu Ando, Tarojiro Matsumura, Sakina Ichinoseki, Kazuhiko Sato

    Chemistry Letters   47 ( 3 )   284 - 287   2018

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    DOI: 10.1246/cl.171130

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  • Comparison of different machine learning models for the prediction of forces in copper and silicon dioxide Reviewed

    Li Wenwen, Ando Yasunobu

    Physical Chemistry Chemical Physics   20 ( 47 )   30006 - 30020   2018

  • Study of Li atom diffusion in amorphous Li3PO4 with neural network potential Reviewed

    Wenwen Li, Yasunobu Ando, Emi Minamitani, Satoshi Watanabe

    JOURNAL OF CHEMICAL PHYSICS   147 ( 21 )   2017.12

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    DOI: 10.1063/1.4997242

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  • Cu Diffusion in Amorphous Ta2O5 Studied with a Simplified Neural Network Potential Reviewed

    Wenwen Li, Yasunobu Ando, Satoshi Watanabe

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   86 ( 10 )   2017.10

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    DOI: 10.7566/JPSJ.86.104004

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  • Germanene and stanene on two-dimensional substrates: Dirac cone and Z(2) invariant Reviewed

    Zeyuan Ni, Emi Minamitani, Yasunobu Ando, Satoshi Watanabe

    PHYSICAL REVIEW B   96 ( 7 )   2017.8

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    DOI: 10.1103/PhysRevB.96.075427

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  • Scanning tunnelling spectroscopy of superconductivity on surfaces of LiTi2O4(111) thin films Reviewed

    Yoshinori Okada, Yasunobu Ando, Ryota Shimizu, Emi Minamitani, Susumu Shiraki, Satoshi Watanabe, Taro Hitosugi

    NATURE COMMUNICATIONS   8   2017.7

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    DOI: 10.1038/ncomms15975

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  • Electric field response in bilayer graphene: Ab initio investigation Reviewed

    Yutaro Mori, Emi Minamitani, Yasunobu Ando, Shusuke Kasamatsu, Satoshi Watanabe

    APPLIED PHYSICS EXPRESS   9 ( 11 )   2016.11

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    DOI: 10.7567/APEX.9.115104

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  • First-principles study of metal-insulator control by ion adsorption on Ti2C MXene dioxide monolayers Reviewed

    Yasunobu Ando, Satoshi Watanabe

    APPLIED PHYSICS EXPRESS   9 ( 1 )   2016.1

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    DOI: 10.7567/APEX.9.015001

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  • Germanene and stanene on 2D substrates: Dirac-cone and Z2 invariant

    Ni Zeyuan, Minamitani Emi, Ando Yasunobu, Watanabe Satoshi

    Abstract of annual meeting of the Surface Science of Japan   36   181 - 181   2016

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    DOI: 10.14886/sssj2008.36.0_181

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  • The electronic structure of quasi-free-standing germanene on monolayer MX (M = Ga, In; X = S, Se, Te) Reviewed

    Zeyuan Ni, Emi Minamitani, Yasunobu Ando, Satoshi Watanabe

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS   17 ( 29 )   19039 - 19044   2015

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    DOI: 10.1039/c5cp02428e

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  • Materials search of perovskite cathode in SOFC by statistical analysis Reviewed

    J. Hwang, Y. Ando, S. Watanabe

    ECS Transactions   68 ( 1 )   549 - 556   2015

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    DOI: 10.1149/06801.0549ecst

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    Other Link: http://orcid.org/0000-0003-3702-034X

  • Electrochemical reduction of an anion for ionic-liquid molecules on a lithium electrode studied by first-principles calculations Reviewed

    Yasunobu Ando, Yoshiumi Kawamura, Tamio Ikeshoji, Minoru Otani

    CHEMICAL PHYSICS LETTERS   612   240 - 244   2014.9

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    DOI: 10.1016/j.cplett.2014.08.028

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  • Biased interface between solid ion conductor LiBH4 and lithium metal: A first principles molecular dynamics study Reviewed

    Tamio Ikeshoji, Yasunobu Ando, Minoru Otani, Eiji Tsuchida, Shigeyuki Takagi, Motoaki Matsuo, Shin-ichi Orimo

    APPLIED PHYSICS LETTERS   103 ( 13 )   2013.9

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    DOI: 10.1063/1.4823503

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  • Ab initio molecular dynamics study of the Helmholtz layer formed on solid-liquid interfaces and its capacitance Reviewed

    Yasunobu Ando, Yoshihiro Gohda, Shinji Tsuneyuki

    Chemical Physics Letters   556   9 - 12   2013.1

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    DOI: 10.1016/j.cplett.2012.11.062

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  • Dependence of the Schottky barrier on the work function at metal/SiON/SiC(0001) interfaces identified by first-principles calculations Reviewed

    Yasunobu Ando, Yoshihiro Gohda, Shinji Tsuneyuki

    SURFACE SCIENCE   606 ( 19-20 )   1501 - 1506   2012.10

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    DOI: 10.1016/j.susc.2012.05.023

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  • Atomic-layer-resolved bandgap structure of an ultrathin oxynitride-silicon film epitaxially grown on 6H-SiC(0001) Reviewed

    T. Shirasawa, K. Hayashi, H. Yoshida, S. Mizuno, S. Tanaka, T. Muro, Y. Tamenori, Y. Harada, T. Tokushima, Y. Horikawa, E. Kobayashi, T. Kinoshita, S. Shin, T. Takahashi, Y. Ando, K. Akagi, S. Tsuneyuki, H. Tochihara

    PHYSICAL REVIEW B   79 ( 24 )   2009.6

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    DOI: 10.1103/PhysRevB.79.241301

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Books

  • アコースティック・エミッション(AE)によるIoT/AIの基礎と実用例

    湯山 茂徳, 西本 重人, 安藤 康伸

    朝日出版社  2018  ( ISBN:9784255010663

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MISC

  • Development of MBE film-growth support system by machine-learning RHEED analysis

    大澤俊郎, 大澤俊郎, 吉成朝子, 吉成朝子, 安藤康伸, 松村太郎次郎, 小嗣真人, 永村直佳, 永村直佳

    応用物理学会秋季学術講演会講演予稿集(CD-ROM)   85th   2024

  • Evaluation of Spatial Distribution of Career Doping in Graphene Using Raman Microscope and Machine Learning

    後藤陸, 後藤陸, 吉成朝子, 吉成朝子, 岩崎拓哉, 鈴木誠也, 鈴木誠也, 鈴木誠也, 安藤康伸, 松村太郎次郎, 小嗣真人, 永村直佳, 永村直佳, 永村直佳

    応用物理学会秋季学術講演会講演予稿集(CD-ROM)   85th   2024

  • Determination of the crystallographic orientation of metastable, 1T’-phase WS2 by polarized Raman spectroscopy

    OKADA Mitsuhiro, LIN Yung-Chang, MATSUMURA Tarojiro, SMIRI Adlen, CHANG Wen Hsin, OKADA Naoya, ANDO Yasunobu, KUBO Toshitaka, SUENAGA Kazu, SUENAGA Kazu, NAKANISHI Takeshi, IRISAWA Toshifumi, YAMADA Takatoshi

    フラーレン・ナノチューブ・グラフェン総合シンポジウム講演要旨集   66th   2024

  • Evaluation of RHEED intensity oscillations by luminance histogram analysis using machine learning technique

    吉成朝子, 吉成朝子, 小塚裕介, 安藤康伸, 松村太郎次郎, 小嗣真人, 永村直佳, 永村直佳, 永村直佳

    応用物理学会春季学術講演会講演予稿集(CD-ROM)   70th   2023

  • Machine learning assisted high-throughput analysis of Raman imaging spectra and application for thickness identification of graphene sheets

    後藤陸, 後藤陸, 吉成朝子, 吉成朝子, 鈴木誠也, 鈴木誠也, 鈴木誠也, 安藤康伸, 松村太郎次郎, 小嗣真人, 永村直佳, 永村直佳, 永村直佳

    応用物理学会春季学術講演会講演予稿集(CD-ROM)   70th   2023

  • Machine-learning based spectral analysis of chemical vapor deposited monolayer MoS2-Nb-doped MoS2 lateral homojunctions

    Okada Mitsuhiro, Nagamura Naoka, Matsumura Tarojiro, Ando Yasunobu, Kubo Toshitaka, Yamada Takatoshi

    日本表面真空学会学術講演会要旨集(Web)   2023   2023

  • High-throughput spectral data analysis in laser-induced breakdown spectroscopy using the spectrum adapted ECM algorithm

    松村太郎次郎, 高橋朋子, 高橋朋子, 永田賢二, 安藤康伸, 矢田陽, 桑谷立

    日本地質学会学術大会(Web)   129th   2022

  • Spectrum adapted expectation-conditional maximization algorithm for extending high-throughput peak separation method in XPS analysis (vol 1, pg 45, 2021)

    Tarojiro Matsumura, Naoka Nagamura, Shotaro Akaho, Kenji Nagata, Yasunobu Ando

    SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS-METHODS   1 ( 1 )   181 - 181   2021.1

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  • Machine learning analysis for RHEED images using EM algorithm

    吉成朝子, 吉成朝子, 安藤康伸, 松村太郎次郎, 小嗣真人, 永村直佳, 永村直佳, 永村直佳

    日本表面真空学会学術講演会要旨集(Web)   2021   2021

  • Search for the hyperparameters of Bayesian optimization for materials synthesis

    中山亮, 清水亮太, 清水亮太, 芳賀太史, 木村武史, 安藤康伸, 安尾信明, 関嶋政和, 一杉太郎

    応用物理学会春季学術講演会講演予稿集(CD-ROM)   68th   2021

  • Development of AI-robot-driven autonomous thin film growth system

    清水亮太, 清水亮太, 小林成, 安藤康伸, 一杉太郎

    応用物理学会春季学術講演会講演予稿集(CD-ROM)   67th   2020

  • ベイズ統計を用いた客観的な電気化学インピーダンススペクトル解析

    宮崎優, 安尾信明, 渡邊佑紀, 中山亮, 清水亮太, 清水亮太, 西尾和記, 安藤康伸, 関嶋政和, 一杉太郎

    応用物理学会春季学術講演会講演予稿集(CD-ROM)   66th   2019

  • Dependence of cation species and negative-dielectric effect on the electric-double layer capacitance of a MXene electrode

    Ando Yasunobu, Sugahara Akira, Kajiyama Satoshi, Otani Minoru, Okubo Masashi, Yamada Atsuo

    Abstract book of Annual Meeting of the Japan Society of Vacuum and Surface Science   2019 ( 0 )   3Hp04Y   2019

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    <p>We experimentally observed that the electric-double layer capacitance of a MXene electrode depends on the cation species intercalated into the electrode. This phenomenon was not observed with activated carbon electrodes. To understand this phenomenon, we simulated on the electric-double layer formed at the interlayer of the electrode by computer simulation combining the classical liquid theory and first-principles calculation. As a result, we revealed that the density of intercalated water depends on the cation species, and the water hydrating around cations exhibits negative dielectric characteristics accordingly, which enhances the electric-double layer capacitance.</p>

    DOI: 10.14886/jvss.2019.0_3Hp04Y

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  • Simulation study of atom diffusion in amorphous materials with neural network potentials

    安藤 康伸, 李 文文, 渡邉 聡

    固体物理   53 ( 7 )   389 - 399   2018.7

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  • 機械学習によるタングステン触媒エポキシ化反応の収率予測

    矢田陽, 永田賢二, 安藤康伸, 松村太郎次郎, 一関咲奈, 佐藤一彦

    日本化学会春季年会講演予稿集(CD-ROM)   98th   2018

  • Electric-double layer analysis on mica by LAUE-RISM simulation

    Ando Yasunobu, Okumura Masahiko

    Abstracts of Annual Meeting of the Geochemical Society of Japan   65 ( 0 )   2018

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    &lt;p&gt;&lt;/p&gt;

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  • High-throughput spectrum imaging data analysis of synchrotron X-ray photoelectron microscopy using machine learning

    Nagamura Naoka, Matsumura Tarojiro, Akaho Shotaro, Nagata Kenji, Ando Yasunobu

    Abstract of annual meeting of the Surface Science of Japan   2018 ( 0 )   2018

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    Synchrotron X-ray scanning photoelectron microscopy (SPEM) output two-dimensional spectral imaging. When we perform depth profiling and device &lt;i&gt;operando&lt;/i&gt; analysis, parameters increase and the data quantity becomes enormous. To analyze this spectral big-data efficiently and help interpretation, we have developed a high-throughput procedure for automatic peak separation with low calculation cost by using machine learning framework. In the presentation, we introduce the application to experimental spectral datasets of atomic layer field effect transistor devices taken by a SPEM system in SPring-8.

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  • Simulation analysis of mica-water interface by LAUE-RISM method

    Ando Yasunobu, Okumura Masahiko

    Abstract of annual meeting of the Surface Science of Japan   2018 ( 0 )   2018

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    To simulate solid-liquid interfaces, LAUE-RISM simulation has attracted much attention. This method is a hybrid of density functional theory for electronic structure and RISM for liquid distribution specialized on electrochemical interfaces. By using the LAUE-RISM method, we can simulate interface properties such as electric-double layer structure and ionic adsorption with low computational cost. Here, we would like to present our simulation results on the mica-KCl aqueous solution interfaces.

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  • 機械学習によるスペクトルデータと状態遷移のデータ駆動モデリング

    安藤康伸

    表面科学学術講演会講演要旨集   37th ( 0 )   19   2017.8

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    処理困難な物質データをいかに効率的に自動処理し、その結果から物理モデルを系統的に構築する技術は21世紀の科学を支える基盤技術となるだろう。しかし機械学習をいかに表面科学の諸研究に利用するかは自明ではない。本講演では、講演者がこれまでに進めてきたスペクトルデータ解析及び、計算データに基づく状態遷移モデリングを紹介し、機械学習が担うことができる「研究補助能力」について議論する。

    J-GLOBAL

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  • 物質情報処理の高度化のためのAI技術応用研究の動向 (特集 IoT時代を見据えた新物質・材料開発の可能性とビジネスチャンスの捉え方)

    安藤 康伸

    研究開発リーダー   14 ( 4 )   11 - 15   2017.7

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  • Back-to-Alma matter Project (BAP) : Consideration on 9 years Activities and Future Prospects

    中島 悠, 江崎 和音, 菊池 結貴子, 宮武 広直, 安藤 康伸, 生出 秀行, 横山 広美, 音野 瑛俊

    科学技術コミュニケーション = Japanese journal of science communication   ( 21 )   59 - 75   2017.6

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    Language:Japanese   Publisher:北海道大学 高等教育推進機構 オープンエデュケーションセンター 科学技術コミュニケーション教育研究部門(CoSTEP)  

    大学院生出張授業プロジェクト(BAP)は,2008年に発足した学生団体であり,「高校生に研究の 魅力を伝える」「出張授業を全国の大学院生の文化にする」という2つの理念を掲げて活動を行ってきた.出張授業の実施先はメンバーである大学院生の出身高校を想定しており,これは大学院生・ 高校生の双方にメリットの存在する形態である.これまでの出張授業件数は129件,延べの受講者 は6,600人を超え,全国各地の高校で出張授業を実施してきた.東京大学大学院の全学から多様な 専門分野のメンバーが集まり,長年蓄積されたノウハウや,他分野の講師に対して行う高校生目線 でのアドバイスにより,授業を受けた生徒からの高評価を実現している.本報告では大学院生への 支援方法やこれまでの実施実績,生徒から得られたアンケート結果からBAPという形態の特徴を 考察すると共に,活動の継続と共に出てきた運営上の問題についても議論する.Established in 2008, the Back to Alma Mater Project (BAP) is a graduate student group for outreach activities. The group aims at&quot; Introducing scientific attraction to high school students&quot; and &quot;Cultivating outreach lecture tours for graduate school students.&quot; The outreach lecture tour is performed in a member&#039;s alma mater, and this activity has merits for both high school and graduate students. BAP supported a total of 129 lectures attended by over 6,600 students. Members belonged to various departments enables to advice on teaching and to make it easy to understand. The travel teaching events achieved high evaluations from the participating high school students. Overall, the project has been lauded by high school students. This work presents our support system, travel teaching records, and feedback from high school students, and then discusses the specificity of BAP and issues on activity steering.

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  • Density Functional Theory Simulations of the Voltage Dependence on Au-Li System Composition and Structure

    Wei Liu, Shimizu Koji, Li Wenwen, Minamitani Emi, Ando Yasunobu, Kasamatsu Shusuke, Watanabe Satoshi

    Meeting Abstracts of the Physical Society of Japan   72 ( 0 )   2461 - 2461   2017

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    &lt;p&gt;Recently an all-solid-state Au-Li prototype memory device has been fabricated experimentally, in which the function is realized by switching between the lithiation state (0.3 V) and the delithiation state (0.7 V). To reveal the relation between the Lithium voltage and Au-Li composition and structure, in the present study, we carry on density functional theory based simulations on the Au-Li system. Our results indicate 1) the substitutional lithium atom at Au slab surface is more energy favorable than the interstitial one and has a voltage of 0.6 V, thus is a candidate for the delithiation state, and 2) the Au_Li_3 alloy formed by Li substitution for fcc Au has a voltage of 0.4 V, thus is a candidate for the lithiation state.&lt;/p&gt;

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  • タンザニア農村部で健康教育を行う移動図書館プロジェクトにおけるクラウドファンディングの活用

    新福洋子, 新福洋子, 駒田茉莉子, 吉川真由, 安藤康伸, 窪田和巳, 高濱宏至

    日本国際保健医療学会学術大会プログラム・抄録集   31st   87 (JA), 205 (EN)   2016.12

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    J-GLOBAL

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  • LASSOに基づく透過係数スペクトルのスパース線形回帰

    小渕智之, 樺島祥介, 安藤康伸, 藤掛壮, 渡邉聡

    日本物理学会講演概要集(CD-ROM)   71 ( 2 )   ROMBUNNO.15aAE‐5 - 2801   2016.9

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    &lt;p&gt;物質の制御・デザインにおいて、電気伝導における電子の透過係数スペクトルなどの興味ある物理量が、実験状況を記述する他の物理量にどのように依存するかを理解することは重要である。このために第1原理計算を始めとした多くの物性的手法が存在するが、取り扱いたい実験状況・物質群が複雑化するにつれ、計算量の大きいこれらの手法のみで、網羅的にシミュレートすることは難しくなってきた。本講演では、スパース変数選択の手法の一つであるLASSOに基づいてこれを軽減・回避する試みについて紹介する。具体的には、第1原理計算から得られたデータに対しLASSOに基づきスパース線形回帰を行い、透過係数を記述する重要な変数を見出し、そのエネルギー依存性などを理解することを目指す。&lt;/p&gt;

    DOI: 10.11316/jpsgaiyo.71.2.0_2801

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  • MXene化合物Ti2CO2の電子状態の第一原理解析:層数およびNaイオン吸着による電子状態変化

    北野秀介, 安藤康伸, 南谷英美, 渡邉聡

    日本物理学会講演概要集(CD-ROM)   71 ( 2 )   ROMBUNNO.13pPSB‐3 - 2338   2016.9

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    &lt;p&gt;層状物質の一つであるMXeneは、MAX phaseに対する層剥離で得られる物質であり、Naイオン電池負極を始めとするエネルギー材料や電子デバイス材料としての実用化が期待されている。グラフェンなどの層状物質は層数により異なった物性を持つが、MXeneに関しては不明である。そこで本研究では、表面修飾されたMXeneであるTi_2_CO_2_に注目し、第一原理計算を用いて電子状態を調べた。特にバンドギャップの層数依存性やNaイオン吸着による状態変化を解析した。&lt;/p&gt;

    DOI: 10.11316/jpsgaiyo.71.2.0_2338

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  • スパースモデリングの発展―原理から応用まで―4.情報通信工学分野への応用 4‐4 スパースモデリングによるナノデバイスシミュレーション解析

    安藤康伸, 藤掛壮, LI Wenwen, 渡邉聡

    電子情報通信学会誌   99 ( 5 )   461‐465 - 470   2016.5

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  • Nano-device Simulation Analysis Based on Sparse Modeling

    安藤 康伸, 藤掛 壮, LI Wenwen, 渡邉 聡

    電子情報通信学会誌 = The journal of the Institute of Electronics, Information and Communication Engineers   99 ( 5 )   461 - 465   2016.5

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  • MXene酸化物Ti2CO2の原子吸着による金属化に関する第一原理計算

    安藤康伸, 渡邉聡

    日本物理学会講演概要集(CD-ROM)   71 ( 1 )   ROMBUNNO.19PAJ‐7 - 2498   2016.3

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    DOI: 10.11316/jpsgaiyo.71.1.0_2498

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  • 元素生活(文庫版)

    安藤 康伸

    日本物理学会誌   71 ( 5 )   332 - 333   2016

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    DOI: 10.11316/butsuri.71.5_332_2

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  • MXene酸化物Ti2CO2上への原子吸着による金属-絶縁体制御に関する理論研究

    安藤康伸, 渡邉聡

    表面科学   37 ( 9 )   441‐445(J‐STAGE) - 445   2016

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    &lt;p&gt;On the basis of first-principles calculations within the density functional theory, we report possibility of control of metal-insulator property by ion adsorption on Ti&lt;sub&gt;2&lt;/sub&gt;C MXene dioxide, Ti&lt;sub&gt;2&lt;/sub&gt;CO&lt;sub&gt;2&lt;/sub&gt;. Our simulation reveals that Ti&lt;sub&gt;2&lt;/sub&gt;CO&lt;sub&gt;2&lt;/sub&gt; is insulating with indirect band-gap of 0.44 eV, while atomic adsorption of any of H, Li, and Na onto it turned it to be metallic. This metal-insulator change may be applicable to switching devices with high on/off ratio and small energy consumption by controlling ionic movements like ion batteries.&lt;/p&gt;

    DOI: 10.1380/jsssj.37.441

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  • 19pAJ-7 First-principles study on metallic property induced by atomic adsorption onto Ti_2CO_2 MXene oxide

    Ando Y, Watanabe S

    Meeting Abstracts of the Physical Society of Japan   71 ( 0 )   2498 - 2498   2016

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    DOI: 10.11316/jpsgaiyo.71.1.0_2498

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  • MXene化合物Ti2CO2上への原子吸着による金属絶縁体制御に関する理論研究

    安藤康伸, 渡邉聡

    表面科学学術講演会講演要旨集   35th   47 - 94   2015.12

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    DOI: 10.14886/sssj2008.35.0_94

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  • 原子吸着によるMXenes酸化物Ti2CO2の金属化に関する第一原理計算

    安藤康伸, 渡邉聡

    固体イオニクス討論会講演要旨集   41st   86‐87   2015.11

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  • ペロブスカイト型カソードの伝導率の第一原理計算による評価

    HWANG Jaekyun, 安藤康伸, 渡邉聡

    固体イオニクス討論会講演要旨集   41st   68‐69   2015.11

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  • 走査トンネル顕微鏡を用いたスピネル酸化物超伝導体LiTi2O4の電子状態研究(I)

    岡田佳憲, 安藤康伸, 清水亮太, 南谷英美, 白木将, 渡邉聡, 一杉太郎

    日本物理学会講演概要集(CD-ROM)   70 ( 2 )   ROMBUNNO.19PCD-4 - 2200   2015.9

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    DOI: 10.11316/jpsgaiyo.70.2.0_2200

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  • 分子架橋系における電気伝導シミュレーションの統計解析

    安藤康伸, 藤掛壮, 渡邉聡

    日本物理学会講演概要集(CD-ROM)   70 ( 1 )   ROMBUNNO.21PPSB-17 - 2544   2015.3

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    DOI: 10.11316/jpsgaiyo.70.1.0_2544

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  • 21pPSB-54 Analysis of capacitance of bilayer graphene device by theoretical calculation

    Mori Y., Minamitani E., Ando Yasunobu, Kasamatsu Shusuke, Kanayama Kaoru, Nagashio Kosuke, Watanabe Satoshi

    Meeting Abstracts of the Physical Society of Japan   70 ( 0 )   2580 - 2580   2015

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    DOI: 10.11316/jpsgaiyo.70.1.0_2580

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  • Theoretical Study on Metal-Insulater Controlling by Atomic Adsorption on Ti2CO2 MXene Material

    Ando Yasunobu, Watanabe Satoshi

    Abstract of annual meeting of the Surface Science of Japan   35 ( 0 )   94 - 94   2015

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    新規層状物質群MXenesが主に蓄電分野の電極材料として高い注目を集めている。一方で電子材料としての検討事例は未だ少ない。そこで酸素終端されたMXene化合物Ti2CO2の電子状態計算を行い、電子材料としての可能性を検討した。その結果、Ti2CO2(絶縁体)に原子(H, Li, Na)を吸着させたところ、金属化するとわかった。原子吸着によるon/off制御という新タイプの素子への応用が示唆された。&lt;br&gt;

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  • Theoretical study of the surface interaction between germanene and MX (M=Ga, In; X=S, Se, Te): towards germanene with Dirac-cone

    Ni Zeyuan, Minamitani Emi, Ando Yasunobu, Watanabe Satoshi

    Abstract of annual meeting of the Surface Science of Japan   35 ( 0 )   278 - 278   2015

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    Although germanene has been synthesized on some metal substrates, the Dirac-cone has not been observed yet. In this study, for the first time by using the ab initio density functional theory, the stability and electronic structure of germanene on semiconducting monolayer GaS, GaSe, GaTe and InSe are investigated.&amp;nbsp;Our results suggest that Germanene can preserve its Dirac-cone-like band structure on them. On monolayer GaTe and InSe, germanene has a bandgap of around 0.14~0.16 eV at the Dirac point,&amp;nbsp;while the estimated carrier mobility is up to 2.2E5&amp;nbsp;cm&lt;sup&gt;2&lt;/sup&gt;/Vs.

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  • Analysis of capacitance in bilayer graphene device by first-principles calculation

    Mori Yutaro, Minamitani Emi, Yasunobu Ando, Kasamatsu Shuusuke, Kanayama Kaoru, Nagashio Kosuke, Watanabe Satoshi

    Abstract of annual meeting of the Surface Science of Japan   35 ( 0 )   275 - 275   2015

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    二層グラフェンは電界印加によるバンドギャップ形成が可能なため、デバイス応用が期待されている。二層グラフェンのデバイス環境下での状態密度を知るために量子キャパシタンス測定が行われているが、バンド構造変化に起因する電位差が存在し、フェルミレベルシフトに必要な電位差を抽出できていないなど、その詳細は未解明である。そこで、本研究は第一原理計算により量子キャパシタンス測定の不明点を解析した。

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  • 19pCD-4 Electronic structure studies of LiTi_2O_4 thin films using scanning tunneling microscope (I)

    Okada Yoshinori, Ando Y, Shimizu R, Minamitani E, Shiraki S, Watanabe S, Hitosugi T

    Meeting Abstracts of the Physical Society of Japan   70 ( 0 )   2200 - 2200   2015

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    DOI: 10.11316/jpsgaiyo.70.2.0_2200

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  • 21pPSB-54 Analysis of capacitance of bilayer graphene device by theoretical calculation

    Mori Y., Minamitani E., Ando Yasunobu, Kasamatsu Shusuke, Kanayama Kaoru, Nagashio Kosuke, Watanabe Satoshi

    Meeting Abstracts of the Physical Society of Japan   70 ( 0 )   2580 - 2580   2015

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    DOI: 10.11316/jpsgaiyo.70.1.0_2580

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  • 21pPSB-17 Statistical Analysis of the Electrical-transport Simulations of Molecular Junctions

    Ando Yasunobu, Fujikake So, Watanabe Satoshi

    Meeting Abstracts of the Physical Society of Japan   70 ( 0 )   2544 - 2544   2015

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    DOI: 10.11316/jpsgaiyo.70.1.0_2544

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  • Analysis of the Molecular Electronic-Transport Simulation by Materials Informatics

    安藤康伸, 藤掛壮, 渡邉聡

    表面科学   36 ( 10 )   515-520 (J-STAGE) - 520   2015

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    By applying the informatics to the datasets of the materials simulation, we try to find the important factors and hidden relationship in the transmission spectra of molecular junction. We generated 600 molecular configurations between the electrodes randomly. Transmission spectra are simulated for each configuration by nonequilibrium Greenʼs function method based on semi-empirical extended H&amp;uuml;ckel method. We classify the simulated spectra according to the similarity around the Fermi level by hierarchical clustering. The relationship between the average spectrum shape and molecular configurations is determined for each cluster. The relationship can be understood from the coupling between the molecular orbitals and electronic states of electrodes, which is physically reasonable. The results of this study prove the usefulness of the informatics for analysis on materials simulations. Our scheme can be applied not only to the transmission spectra but also to other spectra in general.

    DOI: 10.1380/jsssj.36.515

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  • 実験・理論のインタープレイによる新規機能性電解液開発 次世代二次電池の実現に向けて 5 電位勾配存在下での電極界面ダイナミクスシミュレーション

    安藤康伸, 大谷実

    電気化学および工業物理化学   82 ( 12 )   1102 - 1107   2014.12

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  • SOFCのペロブスカイトカソードにおける酸素交換レートとバルクイオン伝導率・電子伝導率との相関に関する統計学的解析

    HWANG Jaekyun, 安藤康伸, 渡邉聡

    固体イオニクス討論会講演要旨集   40th   183 - 184   2014.11

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  • La0.75Ca0.25MnO3薄膜表面における構造・電子状態の第一原理計算

    中村俊也, 安藤康伸, 南谷英美, 清水亮太, 岩谷克也, 大澤健男, 一杉太郎, 渡邉聡

    応用物理学会秋季学術講演会講演予稿集(CD-ROM)   75th   ROMBUNNO.19P-A10-10   2014.9

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  • La0.7Ca0.3MnO3薄膜表面における構造・電子状態の原子スケール観察

    清水亮太, 岩谷克也, 大澤健男, 中村俊也, 安藤康伸, 南谷英美, 渡邉聡, 一杉太郎

    応用物理学会秋季学術講演会講演予稿集(CD-ROM)   75th   ROMBUNNO.19P-A10-9   2014.9

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  • STM/STSを用いたLa0.7Ca0.3MnO3薄膜表面の構造・電子状態評価 II(理論)

    中村俊也, 安藤康伸, 南谷英美, 清水亮太, 岩谷克也, 大澤健男, 一杉太郎, 渡邉聡

    日本物理学会講演概要集   69 ( 2 )   638   2014.8

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  • STM/STSを用いたLa0.7Ca0.3MnO3薄膜表面の構造・電子状態評価 I(実験)

    清水亮太, 岩谷克也, 大澤健男, 中村俊也, 安藤康伸, 南谷英美, 渡邉聡, 一杉太郎

    日本物理学会講演概要集   69 ( 2 )   638   2014.8

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  • 第一原理計算によるイオン液体分子の分解反応とFermi‐level pinningに関する研究

    安藤康伸, 河村芳海, 池庄司民夫, 大谷実

    日本物理学会講演概要集   69 ( 2 )   637 - 637   2014.8

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  • 5.電位勾配存在下での電極界面ダイナミクスシミュレーション

    安藤 康伸, 大谷 実

    電気化学および工業物理化学   82 ( 12 )   1102 - 1107   2014

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  • 9pPSA-144 Theoretical study of quantum capacitance in a bilayer graphene under electric fields

    Mori Yutaro, Minamitani Emi, Ando Yasunobu, Kasamatsu Shusuke, Kanayama Kaoru, Nagashio Kosuke, Watanabe Satoshi

    Meeting Abstracts of the Physical Society of Japan   69 ( 0 )   671 - 671   2014

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    DOI: 10.11316/jpsgaiyo.69.2.4.0_671_2

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  • 二層グラフェンのキャパシタンスの第一原理計算

    森雄太郎, 南谷英美, 安藤康伸, 金山薫, 笠松秀輔, 長汐晃輔, 渡邉聡

    表面科学学術講演会講演要旨集   34 ( 0 )   79 - 79   2014

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    DOI: 10.14886/sssj2008.34.0_79

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  • 9pPSA-144 Theoretical study of quantum capacitance in a bilayer graphene under electric fields

    Mori Yutaro, Minamitani Emi, Ando Yasunobu, Kasamatsu Shusuke, Kanayama Kaoru, Nagashio Kosuke, Watanabe Satoshi

    Meeting Abstracts of the Physical Society of Japan   69 ( 0 )   671 - 671   2014

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    DOI: 10.11316/jpsgaiyo.69.2.4.0_671_2

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  • 7pAS-4 Atomic and electronic structure investigation on La_<0.7>Ca_<0.3>MnO_3 thin film by STM/STS II (theory)

    Nakamura Shunya, Ando Yasunobu, Minamitani Emi, Shmizu Ryota, Iwaya Katsuya, Ohsawa Takeo, Hitosugi Taro, Watanabe Satoshi

    Meeting Abstracts of the Physical Society of Japan   69 ( 0 )   638 - 638   2014

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  • 7pAS-3 Atomic and electronic structure investigation on La_<0.7>Ca_<0.3>MnO_3 thin film by STM/STS I (experiment)

    Shimizu R, Iwaya K, Ohsawa T, Nakamura S, Ando Y, Minamitani E, Watanabe S, Hitosugi T

    Meeting Abstracts of the Physical Society of Japan   69 ( 0 )   638 - 638   2014

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  • 7pAS-1 First-principles study of the relation between decomposition of ionic molecules and Fermi-level pinning on charged electrodes

    Ando Yasunobu, Kawamura Yoshiumi, Ikeshoji Tamio, Otani Minoru

    Meeting Abstracts of the Physical Society of Japan   69 ( 0 )   637 - 637   2014

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  • 固液界面の電気二重層キャパシタンスに関する第一原理計算

    安藤康伸, 合田義弘, 常行真司

    日本物理学会講演概要集   67 ( 2 )   831 - 831   2012.8

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  • 20aFF-5 First-principles calculations for the electric double-layer capacitance on solid-liquid interfaces

    Ando Yasunobu, Gohda Yoshihiro, Tsuneyuki Shinji

    Meeting Abstracts of the Physical Society of Japan   67 ( 0 )   831 - 831   2012

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  • 水‐金属界面系の電気二重層キャパシタンスに関する第一原理計算

    安藤康伸, 合田義弘, 常行真司

    日本物理学会講演概要集   66 ( 2 )   909 - 909   2011.8

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  • How were the impacts of iPS cells shared with society?: the scientists, media, and public attention to the scientific researches

    蔦谷 匠, 安藤 康伸, 飯田 有希

    Japanese journal of science communication   ( 9 )   23 - 34   2011.6

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    Language:Japanese   Publisher:北海道大学 高等教育推進機構 高等教育研究部 科学技術コミュニケーション教育研究部門(CoSTEP)  

    Studies for iPS (induced Pluripotent Stem) cells are so important field for both basic science and regenerative medicine that they have attracted a great deal of attention and expectation from scientists, media and public. We revealed that unlike scientists, media and public had not paid attention to mouse iPS cell, the first achievement of the research, however, they were enthusiastic about human iPS cell. Our results suggest that the area of interest about iPS cells differed among scientists, media and public.

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  • 大学院生出張授業プロジェクト”BAP”によるロボット教育

    尾形邦裕, 宮武広直, 安藤康伸, 白川慶介

    日本ロボット学会誌   29 ( 2 )   144 - 147   2011.3

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    DOI: 10.7210/jrsj.29.144

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  • 固液界面の電気二重層に関する第一原理計算

    安藤康伸, 合田義弘, 常行真司

    日本物理学会講演概要集   66 ( 1 )   945 - 945   2011.3

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  • Robot Education with Back to Alma Mater Project

    OGATA Kunihiro, MIYATAKE Hironao, ANDO Yasunobu, SHIRAKAWA Keisuke

    Journal of the Robotics Society of Japan   29 ( 2 )   144 - 147   2011.2

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    DOI: 10.7210/jrsj.29.144

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  • 22aHA-11 First-principles study on the electric double layer capacitance at water-metal interfaces

    Ando Yasunobu, Gohda Yoshihiro, Tsuneyuki Shinji

    Meeting Abstracts of the Physical Society of Japan   66 ( 0 )   909 - 909   2011

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  • 28pTG-1 First-principles study on the electronic double layer at solid-liquid interfaces

    Ando Yasunobu, Gohda Yoshihiro, Tsuneyuki Shinji

    Meeting Abstracts of the Physical Society of Japan   66 ( 0 )   945 - 945   2011

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  • Al原子とSiON/SiC(0001)表面のSchottky接合に関する電子状態計算

    安藤康伸, 合田義弘, 常行真司

    日本物理学会講演概要集   65 ( 1 )   934 - 934   2010.3

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  • 大学院生出張授業プロジェクト“BAP”におけるロボット教育活動

    尾形邦裕, 宮武広直, 安藤康伸, 白川慶介

    日本ロボット学会学術講演会予稿集(CD-ROM)   28th   ROMBUNNO.3L1-5   2010

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  • 21aGL-6 First-principles study on Schottky contact at Al/SiON/SiC(0001) Interfaces

    Ando Yasunobu, Gohda Yoshihiro, Tsuneyuki Shinji

    Meeting Abstracts of the Physical Society of Japan   65 ( 0 )   934 - 934   2010

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  • 23aQK-1 平成22年度大学院生出張授業プロジェクト(BAP)の活動報告(23aQK 物理教育,領域13(物理教育,物理学史,環境物理))

    宮武 広直, 安藤 康伸, 白川 慶介, BAP Collaboration

    日本物理学会講演概要集   65 ( 0 )   345 - 345   2010

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  • 東京大学における大学院生出張授業支援プロジェクトの活動報告

    渡邉俊一, 音野瑛俊, 安藤康伸, 石川遼子, 岩崎渉, 榎戸輝揚, 生出秀行, 大録誠広, 河原弘樹, 喜多村茜, 貴舩永津子, 小寺千絵, 近藤菜穂, 猿谷友孝, 砂田麻里子, 手塚真樹, 豊田丈典, 中島迪子, 中村史一, 永村直佳, 葉山達也, 平沢達矢, 南崎梓, 宮武広直, 横山広美

    日本地震学会秋季大会講演予稿集   2009   126   2009.10

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  • Al原子を吸着させたSiON/SiC(0001)表面系の電子状態解析

    安藤康伸, 合田義弘, 常行真司

    日本物理学会講演概要集   64 ( 2 )   809 - 809   2009.8

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  • 28aVE-5 Report on the activity of Back to Alma-Mater Project at the University of Tokyo

    Ando Y, Kifune E, Saruya T, Kodera C, Kondo N, Sunada M, Tezuka M, Toyota T, Nakajima Y, Nakamura F, Nagamura N, Ishikawa R, Hirasawa T, Minamizaki A, Miyatake H, Watanabe S, Yokoyama H, Iwasaki W, Enoto T, Oide H, Oroku M, Otono H, Kawahara H, Kitamura A

    Meeting Abstracts of the Physical Society of Japan   64 ( 0 )   314 - 314   2009

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  • 26aYG-3 Analysis of the electronic properties on Al atom-adsorbed SiON/SiC(0001) surface system

    Ando Yasunobu, Gohda Yoshihiro, Tsuneyuki Shinji

    Meeting Abstracts of the Physical Society of Japan   64 ( 0 )   809 - 809   2009

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  • SiON/SiC(0001)表面での電子状態の深さ依存性とその起源

    安藤康伸, 藤原弘康, 赤木和人, 常行真司, 白澤徹郎, 栃原浩

    日本物理学会講演概要集   63 ( 2 )   848 - 848   2008.8

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  • SiNO/SiC(0001)表面系における電子状態の理論的解析

    安藤康伸, 藤原弘康, 赤木和人, 常行真司, 白澤徹郎, 栃原浩

    日本物理学会講演概要集   63 ( 1 )   893 - 893   2008.2

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  • 23aXA-9 Depth dependence and that origin of electronic states at SiON/SiC(0001) surface

    Ando Yasunobu, Fujiwara Hiroyasu, Akagi Kazuto, Tsuneyuki Shinji, Shirasawa Tetsuroh, Tochihara Hiroshi

    Meeting Abstracts of the Physical Society of Japan   63 ( 0 )   848 - 848   2008

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  • 25pTD-6 Theoretical Analysis of Electronic States at SiON/SiC(0001)

    Ando Yasunobu, Fujiwara Hiroyasu, Akagi Kazuto, Tsuneyuki Shinji, Shirasawa Tetsuroh, Tochihara Hiroshi

    Meeting Abstracts of the Physical Society of Japan   63 ( 0 )   893 - 893   2008

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Research Projects

  • イオン流の非平衡性と集団運動の理解による材料デザイン変革

    Grant number:24H02202  2024.4 - 2029.3

    日本学術振興会  科学研究費助成事業  学術変革領域研究(A)

    一杉 太郎, 小林 玄器, 近藤 剛弘, 中村 崇司, 山内 美穂, 林 晃敏, 石黒 志, 安藤 康伸, 清水 亮太

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    Grant amount:\106860000 ( Direct Cost: \82200000 、 Indirect Cost:\24660000 )

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  • イオン渋滞学の構築に向けた数理・計算シミュレーション解析

    Grant number:24H02203  2024.4 - 2029.3

    日本学術振興会  科学研究費助成事業  学術変革領域研究(A)

    安藤 康伸

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    Grant amount:\307840000 ( Direct Cost: \236800000 、 Indirect Cost:\71040000 )

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  • Developing the lightest functional material for smart societal infrastructure

    Grant number:21H05012  2021.7 - 2026.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (S)

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    Grant amount:\104390000 ( Direct Cost: \80300000 、 Indirect Cost:\24090000 )

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  • Elucidation of selection rules in nano-optics and development of new energy conversion pathways

    Grant number:21H04644  2021.4 - 2025.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (A)

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    Grant amount:\43680000 ( Direct Cost: \33600000 、 Indirect Cost:\10080000 )

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  • Electric double layer in nanospace: Integration of statistic analyses of experimental and simulation data

    Grant number:21H04697  2021.4 - 2025.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (A)

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    Grant amount:\42510000 ( Direct Cost: \32700000 、 Indirect Cost:\9810000 )

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  • 蓄電界面計測データ解析のためのデータ駆動イオン輸送モデリング手法の確立

    Grant number:20H05303  2020.4 - 2022.3

    日本学術振興会  科学研究費助成事業  新学術領域研究(研究領域提案型)

    安藤 康伸

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    Grant amount:\4680000 ( Direct Cost: \3600000 、 Indirect Cost:\1080000 )

    研究代表者がすでに発表した混合ガウス分布に対する「スペクトルに適したEMアルゴリズム」を発展させ、電気化学インピーダンス(EIS)測定の理論モデルに対する「スペクトルに適したEMアルゴリズム」を定式化した。(A)RC並列等価回路モデル(B)R-CPE(ConstantPhaseElement)並列等価回路モデルの二つに着目をする。RC並列等価回路モデルは最も基本的な等価回路であり、測定周波数の対数を横軸にとると、インピーダンスの実部はロジステ ィック関数、虚部は双曲線正割分布に一致し、実部・虚部を軸にとった場合は半円形状を描く。虚部が確率分布とみなせることを利用してまず 虚部に対して最尤法を定式化、それを発展させる形でEMアルゴリズムを完成させた。また、そのほか一般のスペクトル形状に対するEMアルゴリズムも定式化を完了し、論文として発表した。

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  • 高次元空間自由度のスパース化による反応シミュレーション解析

    Grant number:16H01535  2016.4 - 2018.3

    日本学術振興会  科学研究費助成事業  新学術領域研究(研究領域提案型)

    安藤 康伸

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    Grant amount:\4810000 ( Direct Cost: \3700000 、 Indirect Cost:\1110000 )

    本研究課題では以下の2テーマに取り組んだ。
    (1)スパースモデリングによる複雑イオン伝導モデリング手法の開発:第一原理計算の結果をニューラルネットワーク(NN)で学習(補間)することで、高精度な経験的ポテンシャルを作成する手法を利用してアモルファス材料内部のイオン拡散やアモルファス材料の特徴的構造を再現することに成功した。本成果は、課題の特徴に即して従来型の高次元NNを簡素化することで実施されており、計算コストや学習コストを下げることで実現された。またNNポテンシャルを利用することで効率的に金属原子の拡散経路を探索できたり、イオンの拡散係数を第一原理計算の精度を保ちながら見積もることが可能となった。本成果に関連した論文を2報、発表した。
    (2)化学反応座標のスパース化による自由エネルギー計算手法の開発:実験的に得られた収率は反応の自由エネルギーと強く関連している。計算シミュレーションで自由エネルギーを直接計算するのではなく、実験収率の結果を「学習」して計算シミュレーションによって得られたパラメータから触媒性能を予測することに成功した。これにより均一系触媒を合成する前にある程度の性能予測が行えるために効率的な実験計画を組むことができると期待される。本成果に関連した論文を1報、発表した。
    これらの成果を上げる過程で得た知見は関連研究者より高く評価され、H29年度には8件の招待貢献と1件の解説記事を発表した。これらにより、本研究成果は他研究者から高い注目を受けていると言える。

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  • Theoretical calculations on the effects of local high electric fields at interface atomic/molecular layers

    Grant number:15H03561  2015.4 - 2019.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (B)

    WATANABE Satoshi, KASAMATSU Shusuke, TOTSUKA Hideomi

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    Grant amount:\16510000 ( Direct Cost: \12700000 、 Indirect Cost:\3810000 )

    Changes of behaviors of electrons and atoms due to applied electric fields in the interface regions within the thickness of several atomic/molecular layers and atomic layers like bilayer graphene have been examined using several reliable computational methods. Various findings have been obtained such as the followings: charge density change in an organic molecular layer due to electric fields may be significant only in a part of the molecule; negative dielectric constant may emerge in a metal-ferroelectrics-paraelectrics-metal heterostructure; the region where significant ion distribution change due to electric fields is seen is within the thickness of nanometer scale; how the energy gap changes with electric fields.

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  • スパースモデリングによるナノデバイスシミュレーション解析

    Grant number:26120511  2014.4 - 2016.3

    日本学術振興会  科学研究費助成事業  新学術領域研究(研究領域提案型)

    安藤 康伸

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    Grant amount:\4550000 ( Direct Cost: \3500000 、 Indirect Cost:\1050000 )

    平成27年度は「ニューラルネットワークによる機械学習を用いたアモルファス中のイオン拡散経路の理論的同定」という課題に取り組んだ。アモルファスは周期的な原子構造を持たないため高次元の構造自由度を有しており、機能と構造に関する解析は非常に困難である。そのため、アモルファスが有する高次元構造自由度をスパース化し、機能と関連付けられる形でモデリングすることがデバイス・及び材料開発の現場では強く望まれている。我々は、アモルファスのイオン拡散機能と構造の関係性を明らかにするためイオン拡散ネットワークを理論的同定が必要であると考え、アモルファス中でCuイオンが感じる原子間力ポテンシャルのニューラルネットワークを用いたモデリングによる、拡散経路の高速探索手法を開発した。構成したポテンシャルモデルの性能を評価したところ、テストデータの誤差は0.1 eV程度であり、必要な精度を満たすモデルを構築することができた。そしてこのモデルを用いることで、一度のエネルギー評価にかかる時間を全てDFTで計算する場合に比べ数千分の一に削減することに成功した。学習データ作成に必要な計算コストがあるとはいえ、これはDFTであれば1年かかる計算をわずか数時間で実現できるほどのインパクトがある。Cuイオンは準安定配置をノードとしたネットワークの中を流れていくと考えられる。本モデルを用いることで、このネットワーク内をCuイオンが移動する際のエネルギーコストも高速に評価することに成功した。得られたネットワークの解析から今後、拡散機能と構造の関係性が明らかになると期待される。
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    本プロジェクトの成果として学会誌への解説記事1報、学会発表6件を行った。また本年度の成果をもとに2報の論文を執筆中である。また、本研究成果をもととして5件の共同研究に結びつけた。

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  • 電界印加密度汎関数計算による原子層デバイスのキャパシタンスの解析

    Grant number:26107514  2014.4 - 2016.3

    日本学術振興会  科学研究費助成事業  新学術領域研究(研究領域提案型)

    安藤 康伸

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    Grant amount:\4810000 ( Direct Cost: \3700000 、 Indirect Cost:\1110000 )

    平成27年度は平成26年度に引き続き複層グラフェンの電子ドープ時の電子状態変化についての研究、及び複層グラフェン以外の物質について基盤が原子層物質に与える影響や電界応答、電子状態の制御に関する研究を行った。成果課題として「新規層状物質群MXenesの表面原子吸着による電子状態制御の予測」が挙げられる。2011年に発表された新規二次元層状物質群MXenesは、遷移金属原子によるM siteと炭素または窒素からなるX siteからなる層状物質群であり、多様な組成を取るため物質設計の観点からも非常に重要な物質群である。我々は表面終端構造による当該物質の電子状態制御の可能性を第一原理計算によって検討した。表面吸着子にはH, Li, Naを採用した。その結果、MXene酸化物Ti2CO2は0.44 eVのバンドギャップを持っているが、表面にH, Li, Naを吸着させた原子モデルでは、安定吸着サイトや吸着種の違いによらず、金属的なバンド構造をもつことがわかった。この結果は、化学ドーピングや電界制御ドーピングより簡便なドープ量制御や吸着量による電気伝導性制御能性を示唆しており、今後の電子素子への応用可能性を大きく広げる結果だと言える。
    その他の成果として、
    (1)二層グラフェンへの電子ドープが与えるバンド構造変化の理論的見積もりに成功
    (2)単層Germaneneの電子特性を保つ原子層基盤の発見
    (3)SiC(0001)基板上のエピタキシャルGrapeheneの構造及び電子状態の理論評価
    があげられる。特に(1)の成果は当該新学術領域内の共同研究として進められた。これらの成果は連携研究者成果を含め論文3報, 学会発表7件の成果を上げた。また本プロジェクト研究成果物として1報の論文を現在作成中である。

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  • Nanoscale Non-Equilibrium Electric Transport Dynamics Based on Density Functional Theory

    Grant number:22104007  2010.4 - 2015.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

    WATANABE Satoshi, WATANABE Kazuyuki, SOUMA Satofumi, ONO Tomoya, SAKAI Akira, TADA Tomofumi, YAMAMOTO Takahiro, KONABE Satoru, HU Chunping, SASAOKA Kenji, ANDO Yasunobu, MINAMITANI Emi

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    Grant amount:\61100000 ( Direct Cost: \47000000 、 Indirect Cost:\14100000 )

    Aiming at deeper understanding on nanoscale electric transport phenomena, especially transport dynamics of various aspects, we conducted computational studies mainly based on the density functional theory. Main achievements are as follows. (1) We have got a unified picture of the AC response of nanostructures. (2) We have succeeded in proposing high-performance field-effect transistor using the locally strained graphene channel and a new type of pure spin current generation device utilizing the quantum pumping effect and the edge spin polarization. (3) We have clarified laser-assisted field emission behaviors from graphene nanoribbons and silicene nanoribbons. (4) New method has been developed for the consideration of bias voltage. (5) We have succeeded in drastically speeding up the first-principles transport calculation code for large systems by adopting a novel algorithm.

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