ここからサイトの主なメニューです

成果

ここからページの本文です
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
2016.12.20
 The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics Martin Callsen, Keitaro Sodeyama, Zdeněk Futera, Yoshitaka Tateyama and Ikutaro Hamada J. Phys. Chem. B, 2017, 121 (1), pp 180–188
2016.12.19
Cation Mixing Properties toward Co Diffusion at the LiCoO2 Cathode/Sulfide Electrolyte Interface in a Solid-State Battery Jun Haruyama, Keitaro Sodeyama and Yoshitaka Tateyama ACS Appl. Mater. Interfaces, 2017, 9 (1), pp 286–292
2016.12.01
 Surface sensitivity of secondary electrons emitted from amorphous solids: Calculation of mean escape depth by a Monte Carlo method  Y. B. Zou, S. F. Mao, B. Da, and Z. J. Ding Journal of Applied Physics 120, 235102 (2016)
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
2016.11.01
 First-principles study on stability and magnetism of NdFe11MNdFe11M and NdFe11MNdFe11MN for M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn Yosuke Harashima, Kiyoyuki Terakura, Hiori Kino,  Shoji Ishibashi and Takashi Miyake Journal of Applied Physics 120, 203904 (2016)
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
2016.10.10
 Energetics of native defects in anatase TiO2: a hybrid density functional study Adisak Boonchun, Pakpoom Reunchana and Naoto Umezawa Phys. Chem. Chem. Phys., 2016,18, 30040-30046 
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
2016.10.01
 Novel mixture model for the representation of potential energy surfaces Tien Lam Pham, Hiori Kino, Kiyoyuki Terakura, Takashi Miyake and Hieu Chi Dam The Journal of Chemical Physics 145, 154103 (2016)
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
2016.09.13
 Enhanced hydrogen desorption properties of LiAlH4 by doping lithium metatitanate Tengfei Zhang, Shigehito Isobe, Yongming Wang, Chaomei Liu, Naoyuki Hashimotoa and Keisuke Takahashia  Phys. Chem. Chem. Phys., 2016,18, 27623-27629 
2016.09.08
 Reactivity of Two-Dimensional Au9, Pt9, and Au18Pt18 against Common Molecules Lauren Takahashi and Keisuke Takahashi Inorg. Chem., 2016, 55 (18), pp 9410–9416
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
2016.08.26
 Hydrate-melt electrolytes for high-energy-density aqueous batteries Yuki Yamada, Kenji Usui, Keitaro Sodeyama, Seongjae Ko, Yoshitaka Tateyama and Atsuo Yamada, Nature Energy, Vol. 1, Article number: 16129 (2016)
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
 Anisotropic thermoelectric properties in layered complex nitrides with α-NaFeO2-type structure Isao Ohkubo and Takao Mori APL Materials 4, 104808 (2016) 
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
 A unifying definition for artifact and biological functions Riichiroa Mizoguchi , Yoshinobu Kitamura and Stefano Borgo Applied Ontology, vol. 11, no. 2, pp. 129-154, 2016
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

ページの先頭に戻る

ここからサイトの主なメニューです