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2019.12.02
Investigation of ferrimagnetism and ferroelectricity in AlxFe2-xO3 thin films Badari Narayana Rao, Shintaro Yasui, Tsukasa Katayama, Ayako Taguchi, Hiroki Moriwake, Yosuke Hamasaki e and Mitsuru Itoh J. Mater. Chem. C, 2020, 8, 706--714
2019.11.19
Stabilization of small polarons in BaTiO3 by local distortions Naoki Tsunoda, Yu Kumagai and Fumiyasu Oba PHYSICAL REVIEW MATERIALS 3, 114602 (2019)　
2019.11.05
iQSPR in XenonPy: A Bayesian Molecular Design Algorithm Stephen Wu, Guillaume Lambard, Chang Liu, Hironao Yamada and Ryo Yoshida Mol. Inf. 2020, 39, 1900107
2019.09.30
Predicting Materials Properties with Little Data Using Shotgun Transfer Learning Hironao Yamada, Chang Liu, Stephen Wu, Yukinori Koyama, Shenghong Ju, Junichiro Shiomi, Junko Morikawa and Ryo Yoshida ACS Cent. Sci.2019, XXXX, XXX, XXX-XXX
2019.09.09
Theoretical prediction of strain-induced carrier effective mass modulation in 4H-SiC and GaN Yuichiro Kuroiwa, Yu-ichiro Matsushita, Kou Harada and Fumiyasu Oba
2019.08.23
2019.08.20
Computational study of positron annihilation parameters for cation mono-vacancies and vacancy complexes in nitride semiconductor alloys Shoji Ishibashi, Akira Uedono, Hiori Kino, Takashi Miyake and Kiyoyuki Terakura J. Phys.: Condens. Matter 31 (2019) 475401 (12pp)
2019.08.12
2019.08.07
2019.08.07
2019.08.07
Efficient recommendation tool of materials by an executable file based on machine learning Kei Terayama, Koji Tsuda and Ryo Tamura Jpn. J. Appl. Phys. 58, 098001 (2019)
2019.08.06
Anomalously low thermal conductivity in superhard cubic Si3N4 Jing Liu, Shenghong Ju, Norimasa Nishiyama and Shiomi Junichiro Phys. Rev. B 100, 064303
2019.08.05
Linear Correlations between Adsorption Energies and HOMO Levels for the Adsorption of Small Molecules on TiO2 Surfaces Takashi Kamachi, Toshinobu Tatsumi, Takashi Toyao, Yoyo Hinuma, Zen Maeno, Satoru Takakusagi, Shinya Furukawa, Ichigaku Takigawa and Ken-ichi Shimizu J. Phys. Chem. C 2019, 123, 20988−20997
2019.07.07
2019.07.01
第一原理計算による無機材料の特性予測とデータ駆動型材料探索 大場 史康, 高橋 亮, 熊谷 悠 セラミックス 第54巻 7月号（2019年）
2019.06.25
Data Driven Determination of Reaction Conditions in Oxidative Coupling of Methane via Machine Learning Junya Ohyama, Shun Nishimura and Keisuke Takahashi ChemCatChem Early View
2019.06.21
Machine-learning-assisted discovery of polymers with high thermal conductivity using a molecular design algorithm Stephen Wu, Yukiko Kondo, Masa-aki Kakimoto, Bin Yang, Hironao Yamada, Isao Kuwajima, Guillaume Lambard,Kenta Hongo, Yibin Xu, Junichiro Shiomi, Christoph Schick, Junko Morikawa and Ryo Yoshida npj Computational Materials volume 5, Article number: 5 (2019) 
2019.06.17
β-sheet elasticity of peptide self-assembly mimic, PSAM, with a grafted sequence characterized by comprehensive analyses of isomorphous crystals Hideki Fujiwara, Kenta Hongo, Yuki Hori, Norio Yoshida, Koki Makabe Journal of Molecular Liquids Volume 290, 15 September 2019, 111161
2019.06.13
Automatic oxidation threshold recognition of XAFS data using supervised machine learning Itsuki Miyazato, Lauren Takahashi and Keisuke Takahashi Mol. Syst. Des. Eng., 2019, Advance Article
2019.06.05
Ab Initio Search of Polymer Crystals with High Thermal Conductivity Keishu Utimula, Tom Ichibha, Ryo Maezono and Kenta Hongo Chem. Mater. 2019, 31, 4649−4656
2019.06.04
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials Yukari Katsura, Masaya Kumagai, Takushi Kodani, Mitsunori Kaneshige, Yuki Ando, Sakiko Gunji, Yoji Imai, Hideyasu Ouchi, Kazuki Tobita, Kaoru Kimura and Koji Tsuda STAM 2019, VOL. 20, NO. 1, 511–520
2019.05.28
2019.05.22
First-Principles Study of Structural Transitions in LiNiO2 and High-Throughput Screening for Long Life Battery Tomohiro Yoshida, Kenta Hongo and Ryo Maezono J. Phys. Chem. C 2019, 123, 14126−14131
2019.05.11
Synthesis of Ba1-xSrxYSi2O5N and discussion based on structure analysisand DFT calculation  TakuyaYasunaga, Makoto Kobayashi, Kenta Hongo, Kotaro Fujii, Shunsuke Yamamoto, Ryo Maezono, Masatomo Yashima, Masaya Mitsuishi, Hideki Kato and Masato Kakihana Journal of Solid State Chemistry 276 (2019) 266–271267
2019.05.03
Monte Carlo tree search for materials design and discovery Thaer M. Dieb,  Shenghong Ju, Junichiro Shiomi and Koji Tsuda MRS Communications (2019), 9, 532–536
2019.04.23
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials Yukari Katsura, Masaya Kumagai, Takushi Kodani, Mitsunori Kaneshige, Yuki Ando, Sakiko Gunji, Yoji Imai, Hideyasu Ouchi, Kazuki Tobita, Kaoru Kimura and Koji Tsuda  Science and Technology of Advanced Materials
2019.04.17
2019.04.12
Improvements of measurement method for thermal diffusivity from infrared thermal movie Yoichi Okamoto, Takuya Matsumoto, Katsuyuki Miyata and Hisashi Miyazaki Jpn. J. Appl. Phys. 58, 056501 (2019)
2019.04.10
2019.04.10
Element-specific soft x-ray spectroscopy, scattering, and imaging studies of the skyrmion-hosting compound Co8Zn8Mn4 V. Ukleev, Y. Yamasaki, D. Morikawa, K. Karube, K. Shibata, Y. Tokunaga, Y. Okamura, K. Amemiya, M. Valvidares, H. Nakao, Y. Taguchi, Y. Tokura and T. Arima Phys. Rev. B 99, 144408
2019.04.09
Half-metallicity of the ferrimagnet Mn2 VAl revealed by resonant inelastic soft x-ray scattering in a magnetic field R.Y. Umetsu, H. Fujiwara, K. Nagai, Y. Nakatani, M. Kawada, A. Sekiyama, F. Kuroda, H. Fujii, T. Oguchi, Y. Harada, J. Miyawaki and S. Suga PHYSICAL REVIEW B 99, 134414 (2019)
2019.04.09
Half-metallicity of the ferrimagnet Mn2VAl revealed by resonant inelastic soft x-ray scattering in a magnetic field R.Y. Umetsu, H. Fujiwara, K. Nagai, Y. Nakatani, M. Kawada, A. Sekiyama, F. Kuroda, H. Fujii, T. Oguchi, Y. Harada, J. Miyawaki and S. Suga Phys. Rev. B 99, 134414
2019.04.09
First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs Tomoya Gake, Yu Kumagai and Fumiyasu Oba  PHYSICAL REVIEW MATERIALS 3, 044603 (2019)
2019.03.29
Automated estimation of materials parameter from X-ray absorption and electron energy-loss spectra with similarity measures Yuta Suzuki, Hideitsu Hino, Masato Kotsugi and Kanta Ono npj Computational Materialsvolume 5, Article number: 39 (2019) 
2019.03.19
2019.03.18
Machine-Learning-Assisted Development and Theoretical Consideration for the Al2Fe3Si3 Thermoelectric Material Zhufeng Hou, Yoshiki Takagiwa, Yoshikazu Shinohara, Yibin Xu and Koji Tsuda ACS Appl. Mater. Interfaces 2019, 11, 12, 11545-11554
2019.03.12
On Benchmarking of Automated Methods for Performing Exhaustive Reaction Path Search Satoshi Maeda and Yu Harabuchi J. Chem. Theory Comput. 2019, 15, 2111−2115
2019.03.12
On Benchmarking of Automated Methods for Performing Exhaustive Reaction Path Search Satoshi Maeda and Yu Harabuchi J. Chem. Theory Comput. 2019, 15, 2111−2115
2019.03.10
特集「データ駆動科学による表面・真空科学研究の新展開」に寄せて 渡邊聡 表面と真空 / 62 巻 (2019) 3 号p. 121
2019.03.10
パーシステントホモロジーを用いた迷路状磁区構造におけるトポロジカル欠陥の可視化 山田 拓洋, 鈴木 雄太, 三俣 千春, 小野 寛太, 上野 哲朗, 大林 一平, 平岡 裕章, 小嗣 真人 表面と真空2019年62巻3号p.153-160
2019.03.08
Efficient construction method for phase diagrams using uncertainty sampling Kei Terayama, Ryo Tamura, Yoshitaro Nose, Hidenori Hiramatsu, Hideo Hosono, Yasushi Okuno and Koji Tsuda Phys. Rev. Materials 3, 033802 
2019.03.07
Machine Learning Forces Trained by Gaussian Process in Liquid States: Transferability to Temperature and Pressure Ryo Tamura, Jianbo Lin and Tsuyoshi Miyazaki J. Phys. Soc. Jpn. 88, 044601 (2019) [10 Pages]
2019.03.05
2019.02.26
One-dimensionally extended oxygen vacancy states in perovskite oxides Naoki Tsunoda, Yu Kumagai, Masahiko Araki and Fumiyasu Oba Phys. Rev. B 99, 060103(R) 
2019.02.20
リチウムイオン電池 Solid Electrolyte Interphase (SEI) に関する第一原理計算研究 館山 佳尚 Journal of Computer Chemistry, Japan 2019 年 18 巻 1 号 p. 18-28
2019.02.19
Parametric Model to Analyze the Components of the Thermal Conductivity of a Cellulose-Nanofibril Aerogel Masanao Obori, Donguk Suh, Shunsuke Yamasaki, Takashi Kodama, Tsuguyuki Saito, Akira Isogai and Junichiro Shiomi PHYSICAL REVIEW APPLIED 11, 024044 (2019)
2019.02.19
Materials Informatics for Heat Transfer: Recent Progresses and Perspectives Shenghong Jua,b and Junichiro Shiomi NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING 2019, VOL. 23, NO. 2, 157–172
2019.02.18
A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu3Sn phase of the Cu–Sn alloy Tom Ichibha, Genki Prayogo, Kenta Hongo and Ryo Maezonoa Phys. Chem. Chem. Phys., 2019, 21, 5158-5164
2019.02.06
Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching Suzanne K. Wallace, Keith T. Butler, Yoyo Hinuma and Aron Walsh  J. Appl. Phys. 125, 055703 (2019)
2019.01.31
マテリアルズ・インフォマティクスを支えるデータベース 徐 一斌 マテリアルズ・インフォマティクスによる材料開発と活用集
2019.01.31
機械学習による特徴抽出と自動分類による局所状態密度解析 渡邉聡 マテリアルズ・インフォマティクスによる材料開発と活用集 第9章 第3節 ２
2019.01.31
情報科学と第一原理計算に基づくLiイオン電池用固体電解質の電気化学的安定性およびLiイオン伝導性の評価 野田祐輔 マテリアルズ・インフォマティクスによる材料開発と活用集 第7章 第3節
2019.01.31
第一原理計算と原子レベル構造解析連携によるリチウムイオン電池材料中の界面構造評価 森分博紀 マテリアルズ・インフォマティクスによる材料開発と活用集 第7章 第1節
2019.01.31
触媒インフォマティクスへの期待と課題 高橋啓介 マテリアルズ・インフォマティクスによる材料開発と活用集 第6章 第1節 ２
2019.01.31
計算科学と熱物性データベースを活用した高密度蓄熱材の探索  馬場哲也 マテリアルズ・インフォマティクスによる材料開発と活用集 第4章 第9節 
2019.01.31
コンビナトリアルスパッタをつかった伝熱制御・熱電材料の開発 後藤真宏 マテリアルズ・インフォマティクスによる材料開発と活用集 第4章 第8節
2019.01.31
熱電材料のマテリアルズ・インフォマティクス 桂ゆかり マテリアルズ・インフォマティクスによる材料開発と活用集 第4章 第6節
2019.01.31
局所エネルギー・局所応力第一原理計算法開発と金属粒界への適用 田村友幸 マテリアルズ・インフォマティクスによる材料開発と活用集 第4章 第4節 2
2019.01.31
第一原理計算とベイズ統計に基づく新規物質探索 本郷研太 マテリアルズ・インフォマティクスによる材料開発と活用集 第3章 第3節
2019.01.31
第一原理計算アプリケーションの利用について 徐一斌, 常行真司 マテリアルズ・インフォマティクスによる材料開発と活用集 第2章 第2節
2019.01.31
マテリアルズ・インフォマティクスとは何か 寺倉清之 マテリアルズ・インフォマティクスによる材料開発と活用集 第１章 第１節
2019.01.29
Ultrahigh-pressure form of SiO2 glass with dense pyrite-type crystalline homology M. Murakami, S. Kohara, N. Kitamura, J. Akola, H. Inoue, A. Hirata, Y. Hiraoka, Y. Onodera, I. Obayashi, J. Kalikka, N. Hirao, T. Musso, A. S. Foster, Y. Idemoto, O. Sakata and Y. Ohishi Phys. Rev. B 99, 045153
2019.01.28
Understanding CO oxidation on the Pt(111) surface based on a reaction route network Kanami Sugiyama, Yosuke Sumiya, Makito Takagi, Kenichiro Saita and Satoshi Maeda Phys. Chem. Chem. Phys.,2019, 21, 14366
2019.01.28
Understanding CO oxidation on the Pt(111) surface based on a reaction route network Kanami Sugiyama, Yosuke Sumiya, Makito Takagi, Kenichiro Saita and Satoshi Maeda Phys. Chem. Chem. Phys., 2019, 21, 14366-14375 
2019.01.26
Quantifying phonon particle and wave transport in siliconnanophononic metamaterial with cross junction D. Ma, A.Arora, S. Deng, G. Xie, J. Shiomic and N. Yang Materials Today Physics 8 (2019) 56-61
2019.01.24
A Theoretical Study on the Mechanism of the Oxidative Deborylation/C–C Coupling Reaction of Borepin Derivatives Cihan Özen, Yoshiaki Shoji, Takanori Fukushima and Satoshi Maeda J. Org. Chem. 2019, 84, 1941−1950
2019.01.24
A Theoretical Study on the Mechanism of the Oxidative Deborylation/C–C Coupling Reaction of Borepin Derivatives Cihan Özen, Yoshiaki Shoji, Takanori Fukushima and Satoshi Maeda J. Org. Chem. 2019, 84, 1941−1950
2019.01.22
Ultranarrow-Band Wavelength-Selective Thermal Emission with Aperiodic Multilayered Metamaterials Designed by Bayesian Optimization Atsushi Sakurai, Kyohei Yada, Tetsushi Simomura, Shenghong Ju, Makoto Kashiwagi, Hideyuki Okada, Tadaaki Nagao, Koji Tsuda and Junichiro Shiomi ;ACS Cent. Sci., 2019, 5 (2), pp 319-326
2019.01.22
Ultranarrow-Band Wavelength-Selective Thermal Emission with Aperiodic Multilayered Metamaterials Designed by Bayesian Optimization Atsushi Sakurai, Kyohei Yada, Tetsushi Simomura, Shenghong Ju, Makoto Kashiwagi, Hideyuki Okada, Tadaaki Nagao, Koji Tsuda and Junichiro Shiomi ;ACS Cent. Sci., 2019, 5 (2), pp 319-326
2019.01.14
Roles of Closed- and Open-Loop Conformations in Large-Scale Structural Transitions of L‑Lactate Dehydrogenase Kimichi Suzuki, Satoshi Maeda and Keiji Morokuma ACS Omega 2019, 4, 1178−1184
2019.01.14
Roles of Closed- and Open-Loop Conformations in Large-Scale Structural Transitions of l-Lactate Dehydrogenase Kimichi Suzuki, Satoshi Maeda and Keiji Morokuma ACS Omega 2019, 4, 1178−1184
2019.01.05
2019.01.04
Creating Machine Learning-Driven Material Recipes Based on Crystal Structure Keisuke Takahashi and  Lauren Takahashi J. Phys. Chem. Lett., 2019, 10 (2), pp 283–288
2019.01.04
A Systematic Study on Bond Activation Energies of NO, N2, and O2 on Hexamers of Eight Transition Metals Tomoya Ichino, Makito Takagi and Satoshi Maeda ChemCatChem Volume11, Issue4 February 20, 2019 Pages 1346-1353
2019.01.04
A Systematic Study on Bond Activation Energies of NO, N2, and O2 on Hexamers of Eight Transition Metals Tomoya Ichino, Makito Takagi, Satoshi Maeda ChemCatChem/Volume 11, Issue 4
2019.01.01
量子ビーム実験・計算機シミュレーションと先端数学の連携による非晶質物質の体系的な理解 小原真司 SPring-8/SACLA利用者情報 Volume 24, No.1 Pages 18 - 23

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