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2017.09.11
Cu Diffusion in Amorphous Ta2O5 Studied with a Simplified Neural Network Potential Wenwen Li1, Yasunobu Ando2, and Satoshi Watanabe J. Phys. Soc. Jpn. 86, 104004
2017.09.05
Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides Yoyo Hinuma, Hiroyuki Hayashi, Yu Kumagai, Isao Tanaka and Fumiyasu Oba Phys. Rev. B 96, 094102
2017.09.01
Electronic structure of boron based single and multi-layer two dimensional materials  Itsuki Miyazato and Keisuke Takahashi Journal of Applied Physics 122, 104302 (2017)
2017.09.01
第一原理計算による半導体の物性予測と物質探索 大場史康 日沼洋陽 熊谷悠 まてりあ 56巻_9号_554項
2017.08.17
Fast and scalable prediction of local energy at grain boundaries: machine-learning based modeling of first-principles calculations Tomoyuki Tamura, Masayuki Karasuyama, Ryo Kobayashi, Ryuichi Arakawa, Yoshinori Shiihara and Ichiro Takeuchi Modelling and Simulation in Materials Science and Engineering, Volume 25, Number 7
2017.08.04
Structural, Electronic, and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfaces Jakub D. Baran, Christopher Eames, Keisuke Takahashi, Marco Molinari, M. Saiful Islam, and Stephen C. Parker Chem. Mater., 2017, 29 (17), pp 7364–7370
2017.07.14
Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2from First Principles Yu Kumagai, Kou Harada, Hirofumi Akamatsu, Kosuke Matsuzaki, and Fumiyasu Oba Phys. Rev. Applied 8, 014015
2017.07.01
 リチウムイオン電池の量子材料設計 小山幸典 田中功 まてりあ 56巻_7号_430頁
2017.06.15
MDTS: automatic complex materials design using Monte Carlo tree search Thaer M. Dieba, Shenghong Ju, Kazuki Yoshizoe, Zhufeng Hou, Junichiro Shiomia and Koji Tsuda SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 2017 VOL. 18, NO. 1, 498–503
2017.06.15
 Control of p-type and n-type thermoelectric properties of bismuth telluride thin films by combinatorial sputter coating technology Masahiro Gotoa, Michiko Sasakib, Yibin Xu, Tianzhuo Zhan, Yukihiro Isoda and Yoshikazu Shinohara Applied Surface Science Volume 407, Pages 405–411
2017.05.31
 Formation of metallic cation-oxygen network for anomalous thermal expansion coefficients in binary phosphate glass Yohei Onodera, Shinji Kohara, Hirokazu Masai, Akitoshi Koreeda, Shun Okamura and Takahiro Ohkubo Nature Communications 8, Article number: 15449 (2017)
2017.05.26
 Virtual substrate method for nanomaterials characterization Bo Da, Jiangwei Liu, Mahito Yamamoto, Yoshihiro Ueda, Kazuyuki Watanabe, Nguyen Thanh Cuong, Songlin Li, Kazuhito Tsukagoshi, Hideki Yoshikawa, Hideo Iwai, Shigeo Tanuma, Hongxuan Guo, Zhaoshun Gao, Xia Sun and Zejun Ding Nature Communications 8, Article number: 15629 (2017)
2017.05.17
 Designing Nanostructures for Phonon Transport via Bayesian Optimization Shenghong Ju, Takuma Shiga, Lei Feng, Zhufeng Hou, Koji Tsuda, and Junichiro Shiomi Phys. Rev. X 7, 021024
2017.05.12
 Pore configuration landscape of granular crystallization M. Saadatfar, H. Takeuchi, V. Robins, N. Francois and Y. Hiraoka Nature Communications 8, Article number: 15082 (2017)
2017.05.01
 Descriptors for predicting the lattice constant of body centered cubic crystal Keisuke Takahashi, Lauren Takahashi, Jakub D. Baran and Yuzuru Tanaka The Journal of Chemical Physics 146, 204104 (2017)
2017.04.21
Study of optical and electronic properties of nickel from reflection electron energy loss spectra H.Xu, L.H.Yang, B.Da, J.Tóth, K.Tőkési and Z.J.Ding Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms Volume 406 Pages 475-481
2017.04.04
Proposal of novel measurement method for thermal diffusivity from infrared thermal movie Yoichi Okamoto, Shin Watanabe, Kento Ogata, Koji Hiramatsu, Hisashi Miyazaki and Jun Morimoto Japanese Journal of Applied Physics, Volume 56, Number 5
2017.04.01
 Bayesian molecular design with a chemical language model Hisaki Ikebata, Kenta Hongo, Tetsu Isomura, Ryo Maezono and Ryo Yoshida  Journal of Computer-Aided Molecular Design Volume 31, Issue 4, pp 379–391
2017.03.24
 Improper Ferroelectricity in Stuffed Aluminate Sodalites for Pyroelectric Energy Harvesting  Yusaku Maeda, Toru Wakamatsu, Ayako Konishi, Hiroki Moriwake, Chikako Moriyoshi, Yoshihiro Kuroiwa, Kenji Tanabe, Ichiro Terasaki, and Hiroki Taniguchi Phys. Rev. Applied 7, 034012
2017.03.14
 Theory of ionization potentials of nonmetallic solids Yu Kumagai, Keith T. Butler, Aron Walsh, and Fumiyasu Oba Phys. Rev. B 95, 125309
2017.03.01
 Structural stability and electronic properties of an octagonal allotrope of two dimensional boron nitride Lauren Takahashi and Keisuke Takahashi The Journal of Physical Chemistry C 2017, 46, 4259-4264
2017.03.01
 Structural stability and electronic properties of an octagonal allotrope of two dimensional boron nitride, Lauren Takahashi a and Keisuke Takahashi The Journal of Physical Chemistry C 2017, 46, 4259-4264
2017.02.01
 Prediction of positron-annihilation parameters for vacancy-type defects in ternary alloy semiconductors by data-scientific approach Shoji Ishibashi,Hiori Kino,Akira Uedono,Takashi Miyake and Kiyoyuki Terakura Journal of Physics: Conference Series, Volume 791, 012023 1-5 (2017).
2017.01.25
 Method for Estimating Spin-Spin Interactions from Magnetization Curves, Ryo Tamura and Koji Hukushima Physical Review B 95, 064407-1-8 (2017).
2017.01.14
 Unveiling descriptors for predicting the bulk modulus of amorphous carbon, Keisuke Takahashi Physical Review B 95, 054110 Vol. 95, Iss. 5  
2017.01.04
 "Role of descriptors in predicting the dissolution energy of embedded oxides and the bulk modulus of oxide-embedded iron" Keisuke Takahashi and Yuzuru Tanaka PHYSICAL REVIEW B Vol.95, 014101
2017.01.03
 Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation Yoyo Hinuma, Yu Kumagai, Isao Tanaka, and Fumiyasu Oba Phys. Rev. B 95, 075302

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