成果

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  2017, 121 (3), pp 1934–1940

2016.12.30

Toward Two-Dimensional Superatomic Honeycomb Structures.Evaluation of [Ge₉(Si(SiMe₃))₃]− as Source of Ge₉−Cluster Building Blocks for Extended MaterialsAlvaro Muñoz-Castro and Keisuke Takahashi J. Phys. Chem. C, 2017, 121 (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

2016.12.09

Quantum transport localization through graphene Saurabh Srivastava, Hiori Kino, Shu Nakaharai, Elisseos Verveniotis, Yuji Okawa, Shinichi Ogawa, Christian Joachim and Masakazu Aono Nanotechnology, Volume 28, Number 3

2016.12.08

Control of friction force by light observed by friction force microscopy in a vacuum Michiko Sasaki, Yibin Xu and Masahiro Goto Appl. Phys. Express 10, 015201 (2017)

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)

2016.12.01

Development of Neural-Network Interatomic Potentials for Structural Materials Ryo KOBAYASHI, Tomoyuki TAMURA, Ichiro TAKEUCHI and Shuji OGATA Solid State Phenomena (Volume 258) 69-72

2016.11.30

First-principles study on stability and magnetism of NdFe₁₁M and NdFe₁₁MN for M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn Yosuke Harashima, Kiyoyuki Terakura, Hiori Kino, Shoji Ishibashi and Takashi Miyake J. Appl. Phys. 120, 203904 (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

2016.11.09

Typical performance of approximation algorithms for NP-hard problems Satoshi Takabe and Koji Hukushima Journal of Statistical Mechanics: Theory and Experiment, Volume 2016, November 2016

2016.11.05

Quantum half-adder Boolean logic gate with a nano-graphene molecule and graphene nano-electrodes Saurabh Srivastava, Hiori Kino and Christian Joachim Chemical Physics Letters Volume 667, January 2017, Pages 301-306

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)

2016.10.27

Role of Databases for Science and Technology (6) Tetsuya Baba, Erina Fujita and Yibin Xu 熱物性

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

2016.10.24

Nano-cross-junction effect on phonon transport in silicon nanowire cages Dengke Ma, Hongru Ding, Han Meng, Lei Feng, Yue Wu, Junichiro Shiomi and Nuo Yang Phys. Rev. B 94, 165434

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)

2016.10.01

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)

2016.09.29

Microscale spectroscopic thermal imaging of n-alkanes M. Ryu, M. Romano, J. C. Batsale, C. Pradere and J. Morikawa Quantitative InfraRed Thermography Journal Volume 14, 2017 - Issue 2

2016.09.28

Bayesian inversion analysis of nonlinear dynamics in surface heterogeneous reactions Toshiaki Omori, Tatsu Kuwatani, Atsushi Okamoto and Koji Hukushima Phys. Rev. E 94, 033305

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

2016.09.14

Low phonon conductivity of layered BiCuOS, BiCuOSe, and BiCuOTe from first principles Hyo Seok Ji, Atsushi Togo, Massoud Kaviany, Isao Tanaka, and Ji Hoon Shim Phys. Rev. B 94, 115203 

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 

2016.09.13

CellTree: an R/bioconductor package to infer the hierarchical structure of cell populations from single-cell RNA-seq data David A. duVerleEmail, Sohiya Yotsukura, Seitaro Nomura, Hiroyuki Aburatani and Koji Tsuda duVerle et al. BMC Bioinformatics (2016) 17:363

2016.09.12

Irreversible Simulated Tempering Yuji Sakai and Koji Hukushima J. Phys. Soc. Jpn. 85, 104002 (2016)

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)

2016.08.25

Phase transitions and ordering structures of a model of a chiral helimagnet in three dimensions Yoshihiko Nishikawa and Koji Hukushima Phys. Rev. B 94, 064428

2016.08.19

Experimental and first-principles DFT study on the electrochemical reactivity of garnet-type solid electrolytes with carbon R. Jalem, Y. Morishita, T. Okajima, H. Takeda, Y. Kondo, M. Nakayama and T. Kasuga J. Mater. Chem. A, 2016,4, 14371-14379

2016.08.12

Compressed Sensing in Scanning Tunneling Microscopy/Spectroscopy for Observation of Quasi-Particle Interference Yoshinori Nakanishi-Ohno, Masahiro Haze, Yasuo Yoshida, Koji Hukushima, Yukio Hasegawa and Masato Okada J. Phys. Soc. Jpn. 85, 093702 (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

2016.07.26

 Microscopic theory of the residual surface resistivity of Rashba electrons Juba Bouaziz, Samir Lounis, Stefan Blügel and Hiroshi Ishida Phys. Rev. B 94, 045433

2016.07.13

LAMPLINK: detection of statistically significant SNP combinations from GWAS data Aika Terada, Ryo Yamada, Koji Tsuda and Jun Sese Bioinformatics, Volume 32, Issue 22, 15 November 2016, Pages 3513–3515

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)

2016.06.03

Material Dependence of the Thermoelectric Figure of Merit Yukari Katsura MATERIALS TRANSACTIONS Volume 57 (2016) Issue 7 Pages 1035-1039

2016.05.25

 Machine-learning prediction of the d-band center for metals and bimetals Ichigaku Takigawa, Ken-ichi Shimizu, Koji Tsuda and Satoru Takakusagi RSC Adv., 2016,6, 52587-52595

2016.05.24

ω structure in steel: A first-principles study Yuji Ikeda and IsaoTanaka Journal of Alloys and Compounds Volume 684, 5 November 2016, Pages 624-627

2016.05.17

Harmonic phonon theory for calculating thermal conductivity spectrum from first-principles dispersion relations Takuma Shiga, Daisuke Aketo, Lei Feng and Junichiro Shiomi Appl. Phys. Lett. 108, 201903 (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 

2016.04.19

Eigenvalue analysis of an irreversible random walk with skew detailed balance conditions Yuji Sakai and Koji Hukushima Phys. Rev. E 93, 043318 

2016.04.11

Green's function theory of orbital magnetic moment of interacting electrons in solids F. Aryasetiawan, K. Karlsson and T. Miyake Phys. Rev. B 93, 161104(R)  

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 

2016.03.18

Stability of the ω structure of transition elements Yuji Ikeda and Isao Tanaka Phys. Rev. B 93, 09410

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 Phys. Rev. B 93, 115104

2016.03.01

Density functional studies of olivine-type LiFePO₄ and NaFePO₄ as positive electrode materials for rechargeable lithium and sodium ion batteries Masanobu Nakayama, Shohei Yamada, RandyJalem and Toshihiro Kasuga Solid State Ionics Volume 286 Pages 40-44

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 Phys. Rev. B 93, 115104

2016.02.17

Machine-learning-based selective sampling procedure for identifying the low-energy region in a potential energy surface: A case study on proton conduction in oxides Kazuaki Toyoura, Daisuke Hirano, Atsuto Seko, Motoki Shiga, Akihide Kuwabara, Masayuki Karasuyama, Kazuki Shitara, and Ichiro Takeuchi Phys. Rev. B 93, 054112 17

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