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2016.12.30
 Toward Two-Dimensional Superatomic Honeycomb Structures. Evaluation of [Ge9(Si(SiMe3))3]− as Source of Ge9−Cluster Building Blocks for Extended Materials, Alvaro Muñoz-Castro and  Keisuke Takahashi The Journal of Physical Chemistry  2017121 (3), pp 1934–1940
2016.11.22
 "Designing Mg7 cluster-assembled two dimensional crystal" Lauren Takahashia and Keisuke Takahashi FlatChem, Vol.1 (2017) pp.57–59
2016.11.14
 "Bayesian Approach to Effective Model of NiGa_2S_4 Triangular Lattice with Boltzmann Factor" Hikaru Takenaka, Kenji Nagata, Takashi Mizokawa and Masato Okada Journal of the Physical Society of Japan 85, 124003 (2016) pp.124003-1 - 124003-6
2016.10.24
 Machine learning for atomic forces in a crystalline solid: Transferability to various temperatures Teppei Suzuki, Ryo Tamura and Tsuyoshi Miyazaki INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY Vol 117, Iss 1 January 5, 2017 pp 33–39
2016.10.05
 "Recent advances in identifying the structure of liquid and glassy oxide an d chalcogenide materials under extreme conditions: a joint approach using" Shinji Kohara and Philip S. Salmon Advanced in Physics X, Vol.1 (2016) Iss.4
2016.09.15
 "情報統合型物質・材料開発イニシアティブ(MI^2I)の紹介" 山下智, 寺倉 清之  日本応用数理学会オンライン記事 Web
2016.09.01
 "スーパーコンピュータ「京」の産業展開" 伊藤 聡 月刊機能材料 2016年9月号 Vol.36 No.9
2016.09.01
"Data Science for Materials Research - Presents and Future Prospects" Ryo Yoshida 月刊機能材料 2016年9月号 Vol.36 No.9
2016.09.01
 "特集にあたって" 寺倉 清之 月刊機能材料 2016年9月号 Vol.36 No.9
2016.08.01
 "高効率熱電変換材料の現状と自動車応用" 篠原 嘉一 エネルギーデバイス 3巻6号 始頁39終頁42 
2016.08.01
 "Discovery of a novel Sn(II)-based oxide β-SnMoO4 for daylight-driven photocatalysis" Hiroyuki Hayashi, Shota Katayama, Takahiro Komura, Yoyo Hinuma, Tomoyasu Yokoyama, Ko Mibu, Fumiyasu Oba, Isao Tanaka Advanced Science  2016, 1600246
2016.07.27
 "Prediction of the dopant activity of chemical compounds against ammonia borane with key descriptors: electronegativity and crystal structures" Keisuke Takahashi, Yuki Nakagawa, Lauren Takahashic and Shigehito Isobe New Journal of Chemistry, Vol.40 (2016) pp.7303-7306
2016.07.01
 "Prediction of the fundamental properties of semiconductors and materials exploration based on cutting-edge computational science" Fumiyasu Oba 工業材料 64巻 7号 PP. 30 - 34 2016年7月
2016.06.22
 "Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids" Peter Scherpelz, Marco Govoni, Ikutaro Hamada and Giulia Galli JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2016, 12 (8), pp 3523–3544
2016.06.21
 "Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis" Yoyo Hinuma, Taisuke Hatakeyama, Yu Kumagai, Lee A. Burton, Hikaru Sato, Yoshinori Muraba, Soshi Iimura, Hidenori Hiramatsu, Isao Tanaka, Hideo Hosono and Fumiyasu Oba Nature Communications 7 Article number: 11962 (2016)
2016.05.13
 "Atomic-scale disproportionation in amorphous silicon monoxide" Akihiko Hirata, S. Kohara, T. Asada,  M. Arao,  C. Yogi,  T. Fujita and  M. Chen Nature Communications 7, Article number: 11591 (2016)
2016.05.01
 "Harmonic phonon theory for calculating thermal conductivity spectrum from first-principles dispersion relations. " Takuma Shiga, Daisuke Aketo, Lei Feng and Junichiro Shiomi Applied Physics Letters, Vol. 108, 201903 (2016)
2016.04.26
 "Persistence weighted Gaussian kernel for topological data analysis." Genki Kusano, Kenji Fukumizu and Yasuaki Hiraoka Proceedings of the 33rd International Conference on Machine Learning (ICML 2016) arXiv:1601.01741v2 
2016.04.01
 "ビッグデータ時代における新材料探索 - 現状と展望" 小口多美夫 マテリアルステージ(技術情報協会) 特集2 
2016.03.07
 "Acceleration of stable interface structure searching using a kriging approach" Shin Kiyohara, Hiromi Oda, Koji Tsuda and Teruyasu Mizoguchi Japanese Journal of Applied Physics Vol.55 No.4 (2016) pp.045502-1 - 045502-4
2016.03.01
 "Prediction Model of Band Gap for Inorganic Compounds by Combination of Density Functional Theory Calculations and Machine Learning Techniques." Joohwi Lee, Atsuto Seko, Kazuki Shitara, Keita Nakayama, and Isao Tanaka PHYSICAL REVIEW B, Vol. 93, Iss. 11-15 (2016)
2016.02.01
 "Categorization of surface polarity from a crystallographic approach" Yoyo Hinuma, Yu Kumagai, Fumiyasu Oba, Isao Tanaka Computational Materials Science Vol.113 (2016) pp.221-230
2016.01.08
 "Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites " Keith T. Butler, Fumiyasu Oba and Aron Walsh Journal of Materials Chemistry Vol.4 (2016) pp.1149-1158
2016.01.01
  "First-principles study of hydrogen-enhanced phosphorus diffusion in silicon" LE The Anh, T. L. Pham, M. Manoharan, H. Mizuta, H. Matsumura, N. Otsuka, H. C. Dam JOURNAL OF APPLIED PHYSICS, Vol.119 (2016) pp.045703-1-045703-7
2016.01.01
 "情報統合型物質・材料研究:解析型研究から開拓型研究へ" 寺倉 清之 マテリアルステージ(技術情報協会) 2016年1月号 巻頭

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