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2018.12.26
Polar metallic behavior of strained antiperovskites ACNi3 (A = Mg, Zn, and Cd) from first principles Yasuhide Mochizuki, Yu Kumagai, Hirofumi Akamatsu and Fumiyasu Oba Phys. Rev. Materials 2, 125004
2018.12.18
The Rise of Catalyst Informatics: Towards Catalyst Genomics Keisuke Takahashi, Lauren Takahashi, Itsuki Miyazato, Jun Fujima, Yuzuru Tanaka, Takeaki Uno, Hiroko Satoh, Koichi Ohno, Mayumi Nishida, Kenji Hirai, Junya Ohyama  Thanh Nhat Nguyen, Shun Nishimura, Toshiaki Taniike ChemCatChem 2019, 11,1146 –1152
2018.12.10
Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study Yoyo Hinuma, Yu Kumagai, Isao Tanaka and Fumiyasu Oba Phys. Rev. Materials 2, 124603
2018.12.07
Strain-engineered Peierls instability in layered perovskite La3Ni2O7 from first principles Yasuhide Mochizuki, Hirofumi Akamatsu, Yu Kumagai and Fumiyasu Oba Phys. Rev. Materials 2, 125001
2018.12.03
High-Pressure Synthesis, Crystal Structure, Chemical Bonding, and Ferroelectricity of LiNbO3-Type LiSbO3 Yoshiyuki Inaguma, Akihisa Aimi, Daisuke Mori, Tetsuhiro Katsumata, Masanari Ohtake, Masanobu Nakayama and Masao Yonemura Inorg. Chem., 2018, 57 (24), pp 15462–15473 
2018.11.30
Data‐Driven Materials Exploration for Li‐ion Conductive Ceramics by Exhaustive and Informatics‐Aided Computations Masanobu Nakayama, Kenta Kanamori  Koki Nakano, Randy Jalem, Ichiro Takeuchi ,Hisatsugu Yamasaki Chem. Rec. 2018, 18, 1–9 
2018.11.27
Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces Yoyo Hinuma, Takashi Toyao§, Takashi Kamachi, Zen Maeno, Satoru Takakusagi, Shinya Furukawa§, Ichigaku Takigawa and Ken-ichi Shimizu J. Phys. Chem. C, 2018, 122 (51), pp 29435–29444
2018.11.21
Nanotube-structured Na2V3O7 as a Cathode Material for Sodium-Ion Batteries with High-rate and Stable Cycle Performances Naoto Tanibata, Yuki Kondo, Shohei Yamada, Masaki Maeda, Hayami Takeda, Masanobu Nakayama, Toru Asaka, Ayuko Kitajou and Shigeto Okada Scientific Reportsvolume 8, Article number: 17199 (2018) 
2018.11.09
Thermal Boundary Conductance Across Heteroepitaxial ZnO/GaN Interfaces: Assessment of the Phonon Gas Model John T. Gaskins, George Kotsonis, Ashutosh Giri, Shenghong Ju, Andrew Rohskopf, Yekan Wang, Tingyu Bai, Edward Sachet, Christopher T. Shelton, Zeyu Liu, Zhe Cheng, Brian M. Foley, Samuel Graham, Tengfei Luo, Asegun Henry, Mark S. Goorsky, Junichiro Shiomi, Jon-Paul Maria and Patrick E. Hopkins Nano Lett. 2018, 18, 7469−7477
2018.11.07
Synthesis, crystal structure, and ionic conductivity of hydride ion-conducting Ln2LiHO3 (Ln = La, Pr, Nd) oxyhydrides Yuki Iwasaki, Naoki Matsui, Kota Suzuki, Yoyo Hinuma, Masao Yonemura, Genki Kobayashi,  Masaaki Hirayama, Isao Tanaka and Ryoji Kanno J. Mater. Chem. A, 2018, 6, 23457
2018.10.30
Committee machine that votes for similarity between materials Duong-Nguyen Nguyen, Tien-Lam Pham, Viet-Cuong Nguyen, Tuan-Dung Ho, Truyen Tran, Keisuke Takahashi and Hieu-Chi Dam IUCrJ (2018). 5, 830–840
2018.10.22
Understanding Colour Tuning Rules and Predicting Absorption Wavelengths of Microbial Rhodopsins by Data-Driven Machine-Learning Approach. Karasuyama M, Inoue K, Nakamura R, Kandori H and Takeuchi I Sci Rep. 2018 8:15580
2018.10.20
Rapid estimation of activation energy in heterogeneous catalytic reactions via machine learning Keisuke Takahashi and Itsuki Miyazato Journal of Computational Chemistry2018,39, 2405–2408
2018.10.16
2018.10.16
Molecular dynamics study on heat conduction in poly(3,4-ethylenedioxythiophene) Shunsuke Maeno, James J. Cannon, Takuma Shiga and Junichiro Shiomi  Japanese Journal of Applied Physics, Volume 57, Number 10
2018.10.10
Spectral Deconvolution through Bayesian LARS-OLS Yoh-ichi Mototake, Yasuhiko Igarashi, Hikaru Takenaka, Kenji Nagata and Masato Okada J. Phys. Soc. Jpn. 87, 114004 (2018) [8 Pages]
2018.10.05
Population-based De Novo Molecule Generation, Using Grammatical Evolution Naruki Yoshikawa, Kei Terayama, Masato Sumita, Teruki Homma, Kenta Oono and Koji Tsuda Chem. Lett. 2018, 47, 1431–1434
2018.09.06
Data-driven approach for the prediction and interpretation of core-electron loss spectroscopy Shin Kiyohara, Tomohiro Miyata, Koji Tsuda and Teruyasu Mizoguchi Scientific Reportsvolume 8, Article number: 13548 (2018) 
2018.09.06
Data-driven approach for the prediction and interpretation of core-electron loss spectroscopy Shin Kiyohara, Tomohiro Miyata, Koji Tsuda and Teruyasu Mizoguchi Scientific Reportsvolume 8, Article number: 13548 (2018) 
2018.08.30
2018.08.23
Molecular Dynamics Studies on the Lithium Ion Conduction Behaviors Depending on Tilted Grain Boundaries with Various Symmetries in Garnet-Type Li7La3Zr2O12 Hiromasa Shiiba, Nobuyuki Zettsu, Miho Yamashita, Hitoshi Onodera, Randy Jalem, Masanobu Nakayama, Katsuya Teshima J. Phys. Chem. C, 2018, 122 (38), pp 21755–21762
2018.08.02
Redesigning the Materials and Catalysts Database Construction Process Using Ontologies Lauren Takahashi, Itsuki Miyazato and Keisuke Takahashi J. Chem. Inf. Model. 2018,  58, 9, 1742-1754
2018.07.26
第一原理計算による半導体の系統的物性予測と in silicoスクリーニング 大場史康 日本化学会情報化学部会誌 2018 年 36 巻 1 号 p. 5- 
2018.07.10
Fine-grained optimization method for crystal structure prediction Kei Terayama, Tomoki Yamashita, Tamio Oguchi and Koji Tsuda npj Computational Materialsvolume 4, Article number: 32 (2018)
2018.07.09
Voltage-Controlled Magnetic Anisotropy in Fe1−xCox/Pd/MgO system Amit Kumar Shukla, Minori Goto, Xiandong Xu, Kohei Nawaoka, Joko Suwardy, TadakatsuOhkubo, Kazuhiro Hono, Shinji Miwa and Yoshishige Suzuki Scientific Reports volume 8, Article number: 10362 (2018)  
2018.07.01
 カー・パリネロ分子動力学(CPMD)ワークショップ 館山佳尚 固体物理 Vol.53/Number 7/ Page 401~406
2018.06.26
Research Update: Ca doping effect on the Li-ion conductivity in NASICON-type solid electrolyte LiZr2(PO4)3: A first-principles molecular dynamics study Yusuke Noda, Koki Nakano, Masanari Otake, Ryo Kobayashi, Masashi Kotobuki, Li Lu and Masanobu Nakayama APL Materials 6, 060702 (2018)
2018.06.26
Research Update: Ca doping effect on the Li-ion conductivity in NASICON-type solid electrolyte LiZr2(PO4)3: A first-principles molecular dynamics study Yusuke Noda, Koki Nakano, Masanari Otake, Ryo Kobayashi, Masashi Kotobuki, Li Lu and Masanobu Nakayama  APL Materials 6, 060702 (2018)
2018.06.22
Sparse Modeling of an Extended X-Ray Absorption Fine-Structure Spectrum Based on a Single-Scattering Formalism Ichiro Akai, Kazunori Iwamitsu, Yasuhiko Igarashi, Masato Okada, Hiroyuki Setoyama, Toshihiro Okajima and Yasuharu Hirai J. Phys. Soc. Jpn. 87, 074003 (2018) [7 Pages]
2018.06.21
Linearized machine-learning interatomic potentials for non-magnetic elemental metals: Limitation of pairwise descriptors and trend of predictive power Akira Takahashi, Atsuto Seko and Isao Tanaka J. Chem. Phys. 148, 234106 (2018)
2018.06.20
2018.06.19
High‐Mobility p‐Type and n‐Type Copper Nitride Semiconductors by Direct Nitriding Synthesis and In Silico Doping Design Kosuke Matsuzaki, Kou Harada, Yu Kumagai, Shogo Koshiya, Koji Kimoto,Shigenori Ueda, Masato Sasase, Akihiro Maeda, Tomofumi Susaki, Masaaki Kitano, Fumiyasu Oba and Hideo Hosono Adv. Mater. 2018, 1801968
2018.06.05
Aryl fluoride functionalized graphene oxides for excellent room temperature ammonia sensitivity/selectivity Farheen Khurshid, M. Jeyavelan, Keisuke Takahashi, M. Sterlin Leo Hudson and S. Nagarajan RSC Adv., 2018, 8, 20440 
2018.05.17
Tensile-Strain-Dependent Spin States in Epitaxial LaCoO3Thin Films Y. Yokoyama, Y. Yamasaki, M. Taguchi, Y. Hirata, K. Takubo, J. Miyawaki, Y. Harada, D. Asakura, J. Fujioka, M. Nakamura, H. Daimon, M. Kawasaki, Y. Tokura and H. Wadati Phys. Rev. Lett. 120, 206402
2018.05.04
2018.04.30
材料シミュレーション・多変量解析・遺伝的アルゴリズムによるペロブスカイト型酸化物の酸素拡散機構の解析  中山 将伸, 中村 友昭, 大城 隆之, 西井 克弥, 渡邉 健太郎, 伊藤 孝憲 燃料電池 Vol.17 No.4 2018
2018.04.26
Intercalation pseudocapacitance of amorphous titanium dioxide@nanoporous graphene for high-rate and large-capacity energy storage Jiuhui Hana, Akihiko Hirata, Jing Du,Yoshikazu Ito, Takeshi Fujita, Shinji Kohara,Toshiaki Ina and Mingwei Chen Nano Energy Volume 49 (2018) Pages 354-362
2018.04.20
Analysis of Coherent Phonon Signals by Sparsity-promoting Dynamic Mode Decomposition Shin Murata, Shingo Aihara, Satoru Tokuda, Kazunori Iwamitsu, Kohji Mizoguchi, Ichiro Akai and Masato Okada J. Phys. Soc. Jpn. 87, 054003 (2018) [5 Pages]
2018.04.11
Bayesian-Driven First-Principles Calculations for Accelerating Exploration of Fast Ion Conductors for Rechargeable Battery Application Randy Jalem, Kenta Kanamori, Ichiro Takeuchi, Masanobu Nakayama, Hisatsugu Yamasaki and Toshiya Saito Scientific Reportsvolume 8, Article number: 5845 (2018)
2018.03.27
Compositional descriptor-based recommender system for the materials discovery Atsuto Seko, Hiroyuki Hayashi and Isao Tanaka J. Chem. Phys. 148, 241719 (2018)
2018.03.25
Description of Thermal Vacancies in the CALPHAD Method Taichi Abe, Kiyoshi Hashimoto and Masato Shimono MATERIALS TRANSACTIONS Volume 59 (2018) Issue 4 Pages 580-584 
2018.03.23
Exhaustive Search for Sparse Variable Selection in Linear Regression Yasuhiko Igarashi, Hikaru Takenaka, Yoshinori Nakanishi-Ohno, Makoto Uemura, Shiro Ikeda and Masato Okada J. Phys. Soc. Jpn. 87, 044802 (2018) [8 Pages]
2018.03.19
Structure prediction of boron-doped graphene by machine learning Thaer M.Dieb, Zhufeng Hou and Koji Tsuda The Journal of Chemical Physics 148, 241716 (2018)
2018.03.15
Exploring a potential energy surface by machine learning for characterizing atomic transport Kenta Kanamori, Kazuaki Toyoura, Junya Honda, Kazuki Hattori, Atsuto Seko, Masayuki Karasuyama, Kazuki Shitara, Motoki Shiga, Akihide Kuwabara and Ichiro Takeuchi Phys. Rev. B 97, 125124
2018.03.14
Uncovering Periodicity and Hidden Trends Responsible for Predicting the Magnetic Moment of Body Centered Cubic Crystal Keisuke Takahashi Chem Phys Chem2018,19,1593–1598
2018.03.14
Unveiling Hidden Catalysts for the Oxidative Coupling of Methane based on Combining Machine Learning with Literature Data Dr. Keisuke Takahashi, Itsuki Miyazato, Dr. Shun Nishimura and Dr. Junya Ohyama 
2018.03.14
Uncovering Periodicity and Hidden Trends Responsible for Predicting the Magnetic Moment of Body Centered Cubic Crystal Keisuke Takahashi ChemPhysChem Volume 19, Issue 13
2018.03.07
Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles Terumasa Tadano and Shinji Tsuneyuki Phys. Rev. Lett. 120, 105901
2018.03.01
Unraveling diffraction from glass, liquid, and amorphous materials S. Kohara, Y. Onodera, S. Tahara, 1, A. Masuno, H. Inoue, K. Tsuchiya and O. Sakata NEW GLASS Vol. 33 No. 123 2018 
2018.02.28
2018.02.26
Investigation of Structure and Dynamics in Disordered Materials Using Containerless Techniques with In-Situ Quantum Beam and Thermophysical Property Measurements Shinji Kohara, Koji Ohara, Takehiko Ishikawa, Haruka Tamaru and Richard Weber Quantum Beam Sci. 2018 Vol.2/Number 1/Page 5-1~5-24
2018.02.23
Non-empirical identification of trigger sites in heterogeneous processes using persistent homology Masao Kimura, Ippei Obayashi, Yasuo Takeichi, Reiko Murao and Yasuaki Hiraoka Scientific Reportsvolume 8, Article number: 3553 (2018)
2018.02.16
Thickness dependence and dimensionality effects on charge and magnetic orderings in La1/3Sr2/3FeO3 thin films K. Yamamoto, Y. Hirata, M. Horio, Y. Yokoyama, K. Takubo, M. Minohara, H. Kumigashira, Y. Yamasaki, H. Nakao, Y. Murakami, A. Fujimori and H. Wadati Phys. Rev. B 97, 075134
2018.02.12
2018.02.09
Necessary conditions for superior thermoelectric power of Si/Au artificial superlattice thin-film Yoichi Okamoto, Shin Watanabe, Hisashi Miyazaki and Jun Morimoto Japanese Journal of Applied Physics, Volume 57, Number 3
2018.02.02
Understanding the ionic conductivity maximum in doped ceria: trapping and blocking Julius Koettgen,  Steffen Grieshammer, Philipp Hein, Benjamin O. H. Grope, Masanobu Nakayamacd  and  Manfred Martin Phys. Chem. Chem. Phys.,2018, 20, 14291
2018.01.31
Raman scattering study of the ferroelectric phase transition in BaTi2O5 Shinya Tsukada, Yasuhiro Fujii, Yasuhiro Yoneda, Hiroki Moriwake, Ayako Konishi and Yukikuni Akishige Phys. Rev. B 97, 024116
2018.01.26
First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals Terumasa Tadano and Shinji Tsuneyuki J. Phys. Soc. Jpn. 87, 041015 (2018) [11 Pages]
2018.01.18
Accelerating the discovery of hidden two-dimensional magnets using machine learning and first principle calculations Itsuki Miyazato, Yuzuru Tanaka and Keisuke Takahashi Journal of Physics: Condensed Matter, Volume 30, Number 6
2018.01.17
Accelerating the discovery of hidden two-dimensional magnets using machine learning and first principle calculations Itsuki Miyazato, Yuzuru Tanaka and Keisuke Takahashi J. Phys.: Condens. Matter 30 (2018) 06LT01
2018.01.16
Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds Atsuto Seko, Hiroyuki Hayashi, Hisashi Kashima and Isao Tanaka Phys. Rev. Materials 2, 013805 
2018.01.09
Crystal structure prediction accelerated by Bayesian optimization Tomoki Yamashita, Nobuya Sato, Hiori Kino, Takashi Miyake, Koji Tsuda and Tamio Oguchi Phys. Rev. Materials 2, 013803
2018.01.08
2018.01.07
Searching for Hidden Perovskite Materials for Photovoltaic Systems by Combining Data Science and First Principle Calculations Keisuke Takahashi, Lauren Takahashi, Itsuki Miyazato and Yuzuru Tanaka ACS Photonics 2018,  5, 3, 771-775
2018.01.06
Bayesian Spectroscopy of Admixed Photoluminescence Spectra with Exciton, Biexciton and Electron Hole Droplet States in a GaAs/AlAs Type-II Superlattice Kazunori Iwamitsu, Yoshiaki Furukawa, Masaaki Nakayama, Masato Okada and Ichiro Akai Journal of Luminescence Volume 197 2018, Pages 18-22
2018.01.01
Designing a tunable magnet using cluster-assembled iron Keisuke Takahashia Journal of Applied Physics 123, 015102 (2018)

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