ここからサイトの主なメニューです
ここからページの本文です
- 2017.12.18
- Band structure diagram paths based on crystallography Yoyo Hinuma, Giovanni Pizzi, Yu Kumagai, Fumiyasu Oba snd IsaoTanaka Computational Materials Science Volume 128, 15 February 2017, Pages 140-184
- 2017.12.18
- Phonon-interference resonance effects by nanoparticles embedded in a matrix Lei Feng, Takuma Shiga, Haoxue Han, Shenghong Ju, Yuriy A. Kosevich and Junichiro Shiomi Phys. Rev. B 96, 220301(R)
- 2017.12.13
- Machine learning in materials informatics: recent applications and prospects Rampi Ramprasad, Rohit Batra, Ghanshyam Pilania, Arun Mannodi-Kanakkithodi and Chiho Kim npj Computational Materials (2017) 3:54
- 2017.12.01
- Anharmonic phonon and lattice thermal conductivity from first principles Terumasa Tadano and Shinji Tsuneyuki 固体物理 Vol.52/Number 11/Page 637~646
- 2017.11.24
- Growth of Black Phosphorus Nanobelts and Microbelts Jun Li, Zhaoshun Gao, Xiaoxing Ke, Yangyang Lv, Huili Zhang, Wei Chen, Wanghao Tian, Hancong Sun, Sai Jiang, Xianjing Zhou, Tingting Zuo, Liye Xiao, Manling Sui, Shengfu Tong, Daiming Tang, Bo Da, Kazunari Yamaura, Xuecou Tu, Yun Li, Yi Shi, Jian Chen, Biaobing Jin, Lin Kang, Weiwei Xu, Huabing Wang and Peiheng Wu SMALL Vol.14/Number 1/Page 1702501-1~1702501-5
- 2017.11.24
- ChemTS: an efficient python library for de novo molecular generation Xiufeng Yang, Jinzhe Zhang, Kazuki Yoshizoe, Kei Terayama and Koji Tsuda SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 2017 VOL. 18, NO. 1, 972–976
- 2017.11.21
- Effect of asymmetric morphology on coupling surface plasmon modes and generalized plasmon ruler K.J. Zhang, B. Da and Z.J. Ding Ultramicroscopy Volume 185, February 2018, Pages 55-64
- 2017.11.15
- Transfer Learning to Accelerate Interface Structure Searches Hiromi Oda, Shin Kiyohara, Koji Tsuda and Teruyasu Mizoguchi J. Phys. Soc. Jpn. 86, 123601 (2017)
- 2017.11.11
- Electronic structure of octagonal boron nitride nanotubes Lauren Takahashi, Tessui Nakagawa and Keisuke Takahashi Int J Quantum Chem. 2018;118:e25542.
- 2017.11.06
- RNA inverse folding using Monte Carlo tree search Xiufeng Yang, Kazuki Yoshizoe, Akito Taneda and Koji Tsuda Yang et al. BMC Bioinformatics (2017) 18:468
- 2017.11.03
- Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium Akira Takahashi, Atsuto Seko and Isao Tanaka Phys. Rev. Materials 1, 063801
- 2017.11.02
- Revealing the multi hydrogen bonding state within iron doped amorphous carbon Itsuki Miyazato and Keisuke Takahashi
- 2017.11.01
- Atomistic and electronic structures of functional disordered materials revealed by a combination of quantum-beam measurements and computer simulations Shinji KOHARA Journal of the Ceramic Society of Japan 125 [11] 799-807 2017
- 2017.11.01
- Thermal conductivity of type-I, type-II, and type-VIII pristine silicon clathrates: A first-principles study Payam Norouzzadeh, Jerzy S. Krasinski, and Terumasa Tadano Phys. Rev. B 96, 245201
- 2017.10.30
- Neural network potential for Al-Mg-Si alloys Ryo Kobayashi, Daniele Giofré, Till Junge, Michele Ceriotti, and William A. Curtin Phys. Rev. Materials 1, 069901 (2017)
- 2017.10.30
- Neural network potential for Al-Mg-Si alloys Ryo Kobayashi, Daniele Giofré, Till Junge, Michele Ceriotti and William A. Curtin Phys. Rev. Materials 1, 053604
- 2017.10.26
- 2017.10.18
- Computational and Experimental Investigation of the Electrochemical Stability and Li-Ion Conduction Mechanism of LiZr2(PO4)3 Yusuke Noda, Koki Nakano, Hayami Takeda, Masashi Kotobuki, Li Lu and Masanobu Nakayama Chem. Mater., 2017, 29 (21), pp 8983–8991
- 2017.10.14
- Emergence and magnetic-field variation of chiral-soliton lattice and skyrmion lattice in the strained helimagnet Cu2OSeO3 Y. Okamura, Y. Yamasaki, D. Morikawa, T. Honda, V. Ukleev, H. Nakao, Y. Murakami, K. Shibata, F. Kagawa, S. Seki, T. Arima and Y. Tokura PHYSICAL REVIEW B 96, 174417 (2017)
- 2017.10.12
- Indirect Four-Electron Oxygen Reduction Reaction on Carbon Materials Catalysts in Acidic Solutions Guo-Liang Chai, Mauro Boero, Zhufeng Hou, Kiyoyuki Terakura and Wendan Cheng ACS Catal., 2017, 7 (11), pp 7908–7916
- 2017.10.10
- Thermal rectification in restructured graphene with locally modulated temperature dependence of thermal conductivity Anuj Arora, Takuma Hori, Takuma Shiga and Junichiro Shiomi Phys. Rev. B 96, 165419
- 2017.10.10
- Thermal rectification in restructured graphene with locally modulated temperature dependence of thermal conductivity Anuj Arora, Takuma Hori, Takuma Shiga and Junichiro Shiomi Phys. Rev. B 96, 165419
- 2017.10.01
- 先進コーティング技術動向 後藤真宏 Yano E plus Number 10/ Page 71~74 2017
- 2017.09.29
- Novel Principles and Nanostructuring Methods for Enhanced Thermoelectrics Takao Mori SMALL Vol.13/Number 45/ Page 1702013-1~1702013-10
- 2017.09.11
- Cu Diffusion in Amorphous Ta2O5 Studied with a Simplified Neural Network Potential Wenwen Li, Yasunobu Ando and Satoshi Watanabe J. Phys. Soc. Jpn. 86, 104004 (2017)
- 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
- 極低熱伝導率を有する機能性熱遮蔽材料 徐(後藤)一彬 マイクロ・ナノスケールの次世代熱制御技術フォノンエンジニアリング Page 63~73
- 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
- 2017.08.02
- Prediction of thermal boundary resistance by the machine learning method Tianzhuo Zhan, Lei Fang and Yibin Xu Scientific REPORTS 7: 7109
- 2017.08.01
- 実験的熱電特性のデータベース化に向けた論文データ収集WebシステムStarry dataの開発 桂 ゆかり, 熊谷 将也, 郡司 咲子, 今井 庸二, 木村 薫 粉体および粉末冶金 2017 年 64 巻 8 号 p. 467-470
- 2017.07.21
- MI2I(情報統合型物質・材料開発イニシアティブ)チュートリアルセミナー第3回開催報告 石井 真史 JSIAM Online Magazine G1703B
- 2017.07.21
- MI2I(情報統合型物質・材料開発イニシアティブ)チュートリアルセミナー第2回開催報告 石井 真史 JSIAM Online Magazine G1703A
- 2017.07.21
- MI2I(情報統合型物質・材料開発イニシアティブ)チュートリアルセミナー第4回開催報告 石井 真史 JSIAM Online Magazine G1703C
- 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
- 2017.07.12
- Empirical interatomic potentials optimized for phonon properties Andrew Rohskopf, Hamid R. Seyf, Kiarash Gordiz, Terumasa Tadano and Asegun Henry npj Computational Materials (2017) 3:27
- 2017.07.05
- Combination of first-principles molecular dynamics and XANES simulations for LiCoO2-electrolyte interfacial reactions in a lithium-ion battery Tomoyuki Tamura, Masanori Kohyama and Shuji Ogata Phys. Rev. B 96, 035107
- 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
- 2017.06.13
- Comparative Study of Exchange–Correlation Functional and Potential for Evaluating Thermoelectric Transport Properties in d0 Perovskite Oxides Isao Ohkubo and Takao Mori J. Phys. Soc. Jpn. 86, 074705 (2017) [7 Pages]
- 2017.06.12
- Na-Excess Cation-Disordered Rocksalt Oxide: Na1.3Nb0.3Mn0.4O2 Kei Sato, Masanobu Nakayama, Alexey M. Glushenkov, Takahiro Mukai, Yu Hashimoto, Keisuke Yamanaka, Masashi Yoshimura, Toshiaki Ohta and Naoaki Yabuuchi Chem. Mater. 2017, 29, 5043−5047
- 2017.06.12
- Na-Excess Cation-Disordered Rocksalt Oxide: Na1.3Nb0.3Mn0.4O2 Kei Sato, Masanobu Nakayama, Alexey M. Glushenkov, Takahiro Mukai, Yu Hashimoto, Keisuke Yamanaka, Masashi Yoshimura, Toshiaki Ohta and Naoaki Yabuuchi Chem. Mater., 2017, 29 (12), pp 5043–5047
- 2017.06.08
- Two-Electron Oxygen Reduction on Carbon Materials Catalysts: Mechanisms and Active Sites Guo-Liang Chai, Zhufeng Hou, Takashi Ikeda and Kiyoyuki Terakura J. Phys. Chem. C, 2017, 121 (27), pp 14524–14533
- 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)
- 2017.05.30
- Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon Makito Takagi, Tetsuya Taketsugu, Hiori Kino, Yoshitaka Tateyama, Kiyoyuki Terakura and Satoshi Maeda Phys. Rev. B 95, 184110
- 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
- 2017.05.17
- 2017.05.16
- Absolute determination of optical constants by reflection electron energy loss spectroscopy H. Xu, B. Da, J. Tóth, K. Tőkési and Z. J. Ding Phys. Rev. B 95, 195417
- 2017.05.15
- Gaussian Markov Random Field Model without Boundary Conditions Shun Katakami, Hirotaka Sakamoto, Shin Murata and Masato Okada J. Phys. Soc. Jpn. 86, 064801 (2017)
- 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)
- 2017.05.10
- Experimental and Theoretical Investigation of the Structural Role of Titanium Oxide in CaO-P2O5−TiO2 Invert Glass Hirotaka Maeda, Tomoyuki Tamura and Toshihiro Kasuga J. Phys. Chem. B, 2017, 121 (21), pp 5433–5438
- 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
- 2017.04.19
- Representation of compounds for machine-learning prediction of physical properties Atsuto Seko, Hiroyuki Hayashi, Keita Nakayama, Akira Takahashi and Isao Tanaka Phys. Rev. B 95, 144110
- 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
- 2017.04.01
- Detailed Structure Analyses of Inhomogeneous Amorphous Silicon Monoxide Akihiko HIRATA, Shinji KOHARA, Hideto IMAI and Mingwei CHEN 日本結晶学会誌 59,159-165(2017)
- 2017.03.31
- Model-Mapped RPA for Determining the Effective Coulomb Interaction Hirofumi Sakakibara, Seung Woo Jang, Hiori Kino, Myung Joon Han, Kazuhiko Kuroki and Takao Kotani J. Phys. Soc. Jpn. 86, 044714 (2017) [5 Pages]
- 2017.03.29
- First-Principles Selection of Solute Elements for Er-Stabilized Bi2O3 Oxide-Ion Conductor with Improved Long-Term Stability at Moderate Temperatures Kazuki Shitara, Takafumi Moriasa, Akifumi Sumitani, Atsuto Seko, Hiroyuki Hayashi, Yukinori Koyama, Rong Huang, Donglin Han, Hiroki Moriwake and Isao Tanaka Chem. Mater., 2017, 29 (8), pp 3763–3768
- 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
- 2017.03.08
- 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
- Calculation of Surface Excitation Parameters by a Monte Carlo Method Zhe Zheng, Bo Da, Shi-feng Mao and Ze-jun Ding Chinese Journal of Chemical Physics 30, 83 (2017)
- 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).
- 2017.01.30
- Role of Databases for Science and Technology (7) Tetsuya Baba, Erina Fujita and Yibin Xu 熱物性
- 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
- 2017.01.14
- Unveiling descriptors for predicting the bulk modulus of amorphous carbon Keisuke Takahashi and Yuzuru Tanaka Phys. Rev. B 95, 054110
- 2017.01.13
- Mode decomposition based on crystallographic symmetry in the band-unfolding method Yuji Ikeda, Abel Carreras, Atsuto Seko, Atsushi Togo and Isao Tanaka Phys. Rev. B 95, 024305
- 2017.01.08
- Enhanced robustness of evolving open systems by the bidirectionality of interactions between elements Fumiko Ogushi, János Kertész, Kimmo Kaski and Takashi Shimada Scientific Reportsvolume 7, Article number: 6978 (2017)
- 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

ここからサイトの主なメニューです