Shanmugam Ramakrishnan, Subramanian Vijayapradeep, Selva Chandrasekaran Selvaraj, Jian Huang, S.C. Karthikeyan, Rambabu Gutru, Natarajan Logeshwaran, Tsuyoshi Miyazaki, Mohamed Mamlouk, Dong Jin Yoo. An efficient cathode electrocatalyst for anion exchange membrane water electrolyzer. Carbon. 220 (2024) 118816
DOI: 10.1016/j.carbon.2024.118816
Atsushi Tanaka, Atsuki Saito, Takashi Murata, Ayako Nakata, Tsuyoshi Miyazaki. Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields. Journal of Non-Crystalline Solids. 625 (2024) 122714
DOI: 10.1016/j.jnoncrysol.2023.122714
Wen Tong Geng, Jian Bo Lin, Vei Wang, Qiang Gu, Qing Peng, Takahisa Ohno, Jun Nara. Displacement vorticity as the origin of moiré potentials in twisted WSe2/MoSe2 bilayers. Matter. 6 [2] (2023) 493-505
DOI: 10.1016/j.matt.2022.11.014
Vikram Gavini, Stefano Baroni, Volker Blum, David R Bowler, Alexander Buccheri, James R Chelikowsky, Sambit Das, William Dawson, Pietro Delugas, Mehmet Dogan, Claudia Draxl, Giulia Galli, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Xavier Gonze, Marco Govoni, François Gygi, Andris Gulans, John M Herbert, Sebastian Kokott, Thomas D Kühne, Kai-Hsin Liou, Tsuyoshi Miyazaki, Phani Motamarri, Ayako Nakata, John E Pask, Christian Plessl, Laura E Ratcliff, Ryan M Richard, Mariana Rossi, Robert Schade, Matthias Scheffler, Ole Schütt, Phanish Suryanarayana, Marc Torrent, Lionel Truflandier, Theresa L Windus, Qimen Xu, Victor W-Z Yu, D Perez. Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering. 31 [6] (2023) 063301
DOI: 10.1088/1361-651x/acdf06
Jianbo Lin, Ryo Tamura, Yasunori Futamura, Tetsuya Sakurai, Tsuyoshi Miyazaki. Determination of hyper-parameters in the atomic descriptors for efficient and robust molecular dynamics simulations with machine learning forces. Physical Chemistry Chemical Physics. 25 [27] (2023) 17978-17986.
DOI: 10.1039/d3cp01922e
Kota Shiba, Chao Zhuang, Kosuke Minami, Gaku Imamura, Ryo Tamura, Sadaki Samitsu, Takumi Idei, Genki Yoshikawa, Luyi Sun, and David A. Weitz. Visualization of Flow‐Induced Strain Using Structural Color in Channel‐Free Polydimethylsiloxane Devices. Advanced Science. 10 [1] (2023) 2204310
DOI: 10.1002/advs.202204310
Ryo Tamura, Masato Sumita, Kei Terayama, Koji Tsuda, Fujio Izumi, Yoshitaka Matsushita, Kei Terayama. Automatic Rietveld refinement by robotic process automation with RIETAN-FP. Science and Technology of Advanced Materials: Methods. 2 [1] (2022) 435-444.
DOI: 10.1080/27660400.2022.2146470
Ryo Tamura, Guillaume Deffrennes, Kwangsik Han, Taichi Abe, Haruhiko Morito, Yasuyuki Nakamura, Masanobu Naito, Ryoji Katsube, Yoshitaro Nose, Kei Terayama, Haruhiko Morito, Ryoji Katsube, Yoshitaro Nose, Kei Terayama. Machine-Learning-Based phase diagram construction for high-throughput batch experiments. Science and Technology of Advanced Materials: Methods. 2 [1] (2022) 153-161.
DOI: 10.1080/27660400.2022.2076548
Kosuke Minami, Gaku Imamura, Ryo Tamura, Kota Shiba, Genki Yoshikawa. Recent Advances in Nanomechanical Membrane-Type Surface Stress Sensors towards Artificial Olfaction. Biosensors. 12 [9] (2022) 762.
DOI: 10.3390/bios12090762
Wei-Hsun Hu, Ta-Te Chen, Ryo Tamura, Kei Terayama, Siqian Wang, Ikumu Watanabe, Masanobu Naito, Kei Terayama. Topological alternation from structurally adaptable to mechanically stable crosslinked polymer. Science and Technology of Advanced Materials. 23 [1] (2022) 66-75.
DOI: 10.1080/14686996.2021.2025426
Takehiro Fujita, Kei Terayama, Masato Sumita, Ryo Tamura, Yasuyuki Nakamura, Masanobu Naito, Koji Tsuda, Kei Terayama, Masato Sumita, Koji Tsuda. Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring. Science and Technology of Advanced Materials. 23 [1] (2022) 352-360.
DOI: 10.1080/14686996.2022.2075240
Yuji Kaiya, Ryo Tamura, Koji Tsuda, Yuji Kaiya. Understanding Chemical Processes with Entropic Sampling. Organic Process Research & Development. 26 [12] (2022) 3276-3282.
DOI: 10.1021/acs.oprd.2c00254
Masato Sumita, Kei Terayama, Ryo Tamura, Koji Tsuda, Kei Terayama. QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization. Journal of Chemical Information and Modeling. 62 [18] (2022) 4427-4434.
DOI: 10.1021/acs.jcim.2c00812
Yuichi Motoyama, Ryo Tamura, Kazuyoshi Yoshimi, Kei Terayama, Tsuyoshi Ueno, Koji Tsuda, Yuichi Motoyama, Kazuyoshi Yoshimi, Kei Terayama, Tsuyoshi Ueno. Bayesian optimization package: PHYSBO. Computer Physics Communications. 278 (2022) 108405.
DOI: 10.1016/j.cpc.2022.108405
Jiawen Li, Jinzhe Zhang, Ryo Tamura, Koji Tsuda, Jiawen Li, Jinzhe Zhang. Self-learning entropic population annealing for interpretable materials design. Digital Discovery. 1 [3] (2022) 295-302.
DOI: 10.1039/d1dd00043h
Syun Izawa, Koki Kitai, Shu Tanaka, Ryo Tamura, Koji Tsuda, Syun Izawa, Koki Kitai, Shu Tanaka. Continuous black-box optimization with an Ising machine and random subspace coding. Physical Review Research. 4 [2] (2022) 023062.
DOI: 10.1103/physrevresearch.4.023062
Masato Sumita, Kei Terayama, Naoya Suzuki, Shinsuke Ishihara, Ryo Tamura, Mandeep K. Chahal, Daniel T. Payne, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama, Naoya Suzuki, Mandeep K. Chahal, Kazuki Yoshizoe. De novo creation of a naked eye–detectable fluorescent molecule based on quantum chemical computation and machine learning. Science Advances. 8 [10] (2022) eabj3906.
DOI: 10.1126/sciadv.abj3906
Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki. Large-Scale DFT Methods for Calculations of Materials with Complex Structures. Journal of the Physical Society of Japan. 91 [9] (2022) 091011.
DOI: 10.7566/jpsj.91.091011
Kang Xia, Takafumi Yatabe, Kentaro Yonesato, Tomohiro Yabe, Soichi Kikkawa, Seiji Yamazoe, Ayako Nakata, Kazuya Yamaguchi, Kosuke Suzuki, Kang Xia, Takafumi Yatabe, Kentaro Yonesato, Tomohiro Yabe, Soichi Kikkawa, Seiji Yamazoe, Kazuya Yamaguchi, Kosuke Suzuki. Supported Anionic Gold Nanoparticle Catalysts Modified Using Highly Negatively Charged Multivacant Polyoxometalates. Angewandte Chemie International Edition. 61 [34] (2022) e202205873.
DOI: 10.1002/anie.202205873
Akihiro Ohtake, Xu Yang, Jun Nara. Structure and morphology of 2H-MoTe2 monolayer on GaAs(111)B grown by molecular-beam epitaxy. npj 2D Materials and Applications. 6 [1] (2022) 35.
DOI: 10.1038/s41699-022-00310-y
Yoshiyuki Yamashita, Jun Nara, Efi Dwi Indari, Takahiro Yamasaki, Takahisa Ohno, Ryu Hasunuma. Experimental and theoretical studies on atomic structures of the interface states at SiO2/4H-SiC(0001) interface. Journal of Applied Physics. 131 [21] (2022) 215303.
DOI: 10.1063/5.0093267
Keisuke Sagisaka, Jun Nara, Jill K. Wenderott, Ryo Kadowaki, Akane Maruta, Tadashi Abukawa, Daisuke Fujita. Strong suppression of graphene growth by sulfur superstructure on a nickel substrate. Physical Review Materials. 6 [3] (2022) 034007.
DOI: 10.1103/physrevmaterials.6.034007
Katsunori Tagami, Jun Nara, Takahisa Ohno, Mamoru Usami. First-principles study of absolute XPS binding energy with PAW planewave pseudopotential method: application to tungsten disulfides. Japanese Journal of Applied Physics. 61 [2] (2022) 022003.
DOI: 10.35848/1347-4065/ac4464
Hiroya Ishikawa, Sho Yamaguchi, Ayako Nakata, Kiyotaka Nakajima, Seiji Yamazoe, Jun Yamasaki, Tomoo Mizugaki, Takato Mitsudome. Phosphorus-Alloying as a Powerful Method for Designing Highly Active and Durable Metal Nanoparticle Catalysts for the Deoxygenation of Sulfoxides: Ligand and Ensemble Effects of Phosphorus. JACS Au. 2 [2] (2022) 419-427.
DOI: 10.1021/jacsau.1c00461
Akira Takahashi, Yu Kumagai, Hirotaka Aoki, Ryo Tamura, Fumiyasu Oba. Adaptive sampling methods via machine learning for materials screening. Science and Technology of Advanced Materials: Methods. 2 [1] (2022) 55-66.
DOI: 10.1080/27660400.2022.2039573
Guillaume Deffrennes, Kei Terayama, Taichi Abe, Ryo Tamura. A machine learning–based classification approach for phase diagram prediction. Materials & Design. 215 (2022) 110497.
DOI: 10.1016/j.matdes.2022.110497 10.1016/j.matdes.2022.110497
Ryo Tamura, Momo Matsuda, Jianbo Lin, Yasunori Futamura, Tetsuya Sakurai, Tsuyoshi Miyazaki. Structural analysis based on unsupervised learning: Search for a characteristic low-dimensional space by local structures in atomistic simulations. Physical Review B. 105 [7] (2022) 075107.
DOI: 10.1103/physrevb.105.075107
Kei Terayama, Kwangsik Han, Ryoji Katsube, Ikuo Ohnuma, Taichi Abe, Yoshitaro Nose, Ryo Tamura. Acceleration of phase diagram construction by machine learning incorporating Gibbs' phase rule. Scripta Materialia. 208 (2022) 114335.
DOI: 10.1016/j.scriptamat.2021.114335
Xiaolin Sun, Ryo Tamura, Masato Sumita, Kenichi Mori, Kei Terayama, Koji Tsuda. Integrating Incompatible Assay Data Sets with Deep Preference Learning. ACS Medicinal Chemistry Letters. 13 [1] (2022) 70-75.
DOI: 10.1021/acsmedchemlett.1c00439
Ryo Tamura, Yuki Takei, Shinichiro Imai, Maki Nakahara, Satoshi Shibata, Takashi Nakanishi, Masahiko Demura. Experimental design for the highly accurate prediction of material properties using descriptors obtained by measurement. Science and Technology of Advanced Materials: Methods. 1 [1] (2021) 152-161.
DOI: 10.1080/27660400.2021.1963641
Ekaterina Gracheva, Guillaume Lambard, Sadaki Samitsu, Keitaro Sodeyama, Ayako Nakata. Prediction of the coefficient of linear thermal expansion for the amorphous homopolymers based on chemical structure using machine learning. Science and Technology of Advanced Materials: Methods. 1 [1] (2021) 213-224.
DOI: 10.1080/27660400.2021.1993729
Min Sheng, Sho Yamaguchi, Ayako Nakata, Seiji Yamazoe, Kiyotaka Nakajima, Jun Yamasaki, Tomoo Mizugaki, Takato Mitsudome. Hydrotalcite-Supported Cobalt Phosphide Nanorods as a Highly Active and Reusable Heterogeneous Catalyst for Ammonia-Free Selective Hydrogenation of Nitriles to Primary Amines. ACS Sustainable Chemistry & Engineering. 9 [33] (2021) 11238-11246.
DOI: 10.1021/acssuschemeng.1c03667
Nao Kadowaki, Masato Oda, Jun Nara. Theoretical study on adsorption state of chemisorbed oxygen molecule on partially oxidized Si(001) surface. Japanese Journal of Applied Physics. 60 [12] (2021) 125501.
DOI: 10.35848/1347-4065/ac24d9
Chen-Hao Yeh, Abdul Hannan Khan, Tsuyoshi Miyazaki, Jyh-Chiang Jiang. The investigation of methane storage at the Ni-MOF-74 material: a periodic DFT calculation. Physical Chemistry Chemical Physics. 23 (2021) 12270.
DOI: 10.1039/d1cp01276b
Takao Tsumuraya, Hitoshi Seo, Tsuyoshi Miyazaki. First-Principles Study on the Stability and Electronic Structure of the Charge-Ordered Phase in α-(BEDT-TTF)2I3. Crystals. 11 [9] (2021) 1109.
DOI: 10.3390/cryst11091109
Katsushige Inada, Hiroshi Kojima, Yukiko Cho-Isoda, Ryo Tamura, Gaku Imamura, Kosuke Minami, Takahiro Nemoto, and Genki Yoshikawa. Statistical Evaluation of Total Expiratory Breath Samples Collected throughout a Year: Reproducibility and Applicability toward Olfactory Sensor-Based Breath Diagnostics. Sensors 21 [14] (2021) 4742.
DOI: 10.3390/s21144742
Hanxiao Xu, Koki Kitai, Kosuke Minami, Makito Nakatsu, Genki Yoshikawa, Koji Tsuda, Kota Shiba, and Ryo Tamura. Determination of quasi-primary odors by endpoint detection. Scientific Reports. 11 (2021) 12070.
DOI: 10.1038/s41598-021-91210-6
W. T. Geng, V. Wang, J. B. Lin, T. Ohno, and J. Nara. Angle-Dependence of Interlayer Coupling in Twisted Transition Metal Dichalcogenide Heterobilayers. The Journal of Physical Chemistry C. 125 [1] (2021) 1048.
DOI: 10.1021/acs.jpcc.0c09372
Kei Terayama, Masato Sumita, Ryo Tamura, Koji Tsuda. Black-Box Optimization for Automated Discovery. Accounts of Chemical Research. 54 [6] (2021) 1334-1346.
DOI: 10.1021/acs.accounts.0c00713
Hongxin Wang, Han Zhang, Bo Da, Dabao Lu, Ryo Tamura, Kenta Goto, Ikumu Watanabe, Daisuke Fujita, Nobutaka Hanagata, Junko Kano, Tomoki Nakagawa, Masayuki Noguchi. Mechanomics Biomarker for Cancer Cells Unidentifiable through Morphology and Elastic Modulus. Nano Letters. 21 [3] (2021) 1538-1545.
DOI: 10.1021/acs.nanolett.1c00003
Ryo Tamura, Toshio Osada, Kazumi Minagawa, Takuma Kohata, Masashi Hirosawa, Koji Tsuda, Kyoko Kawagishi. Machine learning-driven optimization in powder manufacturing of Ni-Co based superalloy. Materials & Design. 198 (2021) 109290.
DOI: 10.1016/j.matdes.2020.109290
Waka Nakanishi, Ayako Nakata, Paola Perez, Masayuki Takeuchi, Christian Joachim, Keisuke Sagisaka. The Emergence of Multiple Coordination Numbers in Gold–Cyanoarene Complexes: A Study of the On-Surface Coordination Mechanism. The Journal of Physical Chemistry C. 125 [18] (2021) 9937-9946.
DOI: 10.1021/acs.jpcc.1c02456
Hiroya Ishikawa, Min Sheng, Ayako Nakata, Kiyotaka Nakajima, Seiji Yamazoe, Jun Yamasaki, Sho Yamaguchi, Tomoo Mizugaki, Takato Mitsudome. Air-Stable and Reusable Cobalt Phosphide Nanoalloy Catalyst for Selective Hydrogenation of Furfural Derivatives. ACS Catalysis. 11 [2] (2021) 750-757.
DOI: 10.1021/acscatal.0c03300
Haolun Li, Susumu Fujiwara, Hiroaki Nakamura, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki, Shinji Saito. Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field. Japanese Journal of Applied Physics. 60 (2021) SAAB06.
DOI: 10.35848/1347-4065/abbdc8
W. T. Geng, V. Wang, Y. C. Liu, T. Ohno, and J. Nara. Moire Potential, Lattice Corrugation, and Band Gap Spatial Variation in a Twist-Free MoTe2/MoS2 Heterobilayer. The Journal of Physical Chemistry Letters. 11 [7] (2020) 2637.
DOI: 10.1021/acs.jpclett.0c00605
Nobuo Tajima, Jun Nara, Taku Ozawa, Hiroya Nitta, Kosuke Ohata, and Takahisa Ohno. Interface of Hydrated Perfluorosulfonic Acid Electrolyte with a Platinum Catalyst Structural Analyses with Dissipative Particle Dynamics Simulations. Journal of The Electrochemical Society. 167 (2020) 064513.
DOI: 10.1149/1945-7111/ab7a0c
Ayako Nakata, Jack S. Baker, Shereif Y. Mujahed, Jack T. L. Poulton, Sergiu Arapan, Jianbo Lin, Zamaan Raza, Sushma Yadav, Lionel Truflandier, Tsuyoshi Miyazaki, and David R. Bowler. Large scale and linear scaling DFT with the CONQUEST code. The Journal of Chemical Physics. 152 [16] (2020) 164112.
DOI: 10.1063/5.0005074
Ryo Tamura, Makoto Watanabe, Hiroaki Mamiya, Kota Washio, Masao Yano, Katsunori Danno, Akira Kato, Tetsuya Shoji. Materials informatics approach to understand aluminum alloys. Science and Technology of Advanced Materials. 21 [1] (2020) 540-551.
DOI: 10.1080/14686996.2020.1791676
Ryoji Katsube, Kei Terayama, Ryo Tamura, Yoshitaro Nose. Experimental Establishment of Phase Diagrams Guided by Uncertainty Sampling: An Application to the Deposition of Zn–Sn–P Films by Molecular Beam Epitaxy. ACS Materials Letters. 2 [6] (2020) 571-575.
DOI: 10.1021/acsmaterialslett.0c00104
Ryo Tamura, Koji Hukushima, Akira Matsuo, Koichi Kindo, Masashi Hase. Data-driven determination of the spin Hamiltonian parameters and their uncertainties: The case of the zigzag-chain compound KCu4P3O12. Physical Review B. 101 [22] (2020) 224435.
DOI: 10.1103/physrevb.101.224435
Kei Terayama, Masato Sumita, Ryo Tamura, Daniel T. Payne, Mandeep K. Chahal, Shinsuke Ishihara, Koji Tsuda. Pushing property limits in materials discovery via boundless objective-free exploration. Chemical Science. 11 [23] (2020) 5959-5968.
DOI: 10.1039/d0sc00982b
Kenji Homma, Yu Liu, Masato Sumita, Ryo Tamura, Naoki Fushimi, Junichi Iwata, Koji Tsuda, Chioko Kaneta. Optimization of a Heterogeneous Ternary Li3PO4–Li3BO3–Li2SO4 Mixture for Li-Ion Conductivity by Machine Learning. The Journal of Physical Chemistry C. 124 [24] (2020) 12865-12870.
DOI: 10.1021/acs.jpcc.9b11654
Masatomo Sumiya, Masato Sumita, Yuya Asai, Ryo Tamura, Akira Uedono, Akitaka Yoshigoe. Dynamic Observation and Theoretical Analysis of Initial O2 Molecule Adsorption on Polar and m-Plane Surfaces of GaN. The Journal of Physical Chemistry C. 124 [46] (2020) 25282-25290.
DOI: 10.1021/acs.jpcc.0c07151
Xiaolin Sun, Zhufeng Hou, Masato Sumita, Shinsuke Ishihara, Ryo Tamura, Koji Tsuda. Data integration for accelerated materials design via preference learning. New Journal of Physics. 22 [5] (2020) 055001.
DOI: 10.1088/1367-2630/ab82b9
Jack S Baker, Tsuyoshi Miyazaki, David R Bowler. The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO3 perovskites. Electronic Structure. 2 [2] (2020) 025002.
DOI: 10.1088/2516-1075/ab950e
Teruo Hirakawa, David R. Bowler, Tsuyoshi Miyazaki, Yoshitada Morikawa, Lionel A. Truflandier. Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs. Journal of Computational Chemistry. 41 [22] (2020) 1973-1984.
DOI: 10.1002/jcc.26367
Edhuan Ismail, Nurul Hakimah Lazim, Ayako Nakata, Ayumi Iwasawa, Risako Yamanaka, Izumi Ichinose. Plasma-induced Interfacial Crosslinking of Liquid Polydimethylsiloxane Films and Their Organic Solvent Permeation Performance. Chemistry Letters. 49 [11] (2020) 1286-1290.
DOI: 10.1246/cl.200504
Didrik R. Småbråten, Ayako Nakata, Dennis Meier, Tsuyoshi Miyazaki, Sverre M. Selbach. First-principles study of topologically protected vortices and ferroelectric domain walls in hexagonal YGaO3. Physical Review B. 102 [14] (2020) 144103.
DOI: 10.1103/physrevb.102.144103
Takato Mitsudome, Min Sheng, Ayako Nakata, Jun Yamasaki, Tomoo Mizugaki, Koichiro Jitsukawa. A cobalt phosphide catalyst for the hydrogenation of nitriles. Chemical Science. 11 [26] (2020) 6682-6689.
DOI: 10.1039/d0sc00247j
Koki Kitai, Jiang Guo, Shenghong Ju, Shu Tanaka, Koji Tsuda, Junichiro Shiomi, and Ryo Tamura, "Designing metamaterials with quantum annealing and factorization machines", Physical Review Research, 2 (2020) 013319.
DOI: 10.1103/PhysRevResearch.2.013319
Hiroaki Nakamura, Hisanori Miyanishi, Takuo Yasunaga, Susumu Fujiwara, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki, Takao Otsuka, Takahiro Kenmotsu, Yuji Hatano, and Shinji Saito, Molecular dynamics study on DNA damage by tritium disintegration, Japanese Journal of Applied Physics 59 (2020) SAAE01.
DOI: 10.7567/1347-4065/ab460d
Takao Tsumuraya, Hitoshi Seo, and Tsuyoshi Miyazaki, First-principles study of the charge ordered phase in κ−D3(Cat-EDT-TTF/ST)2: Stability of π-electron deuterium coupled ordering in hydrogen-bonded molecular conductors, Phys. Rev. B 101 (2020) 045114.
DOI: 10.1103/PhysRevB.101.045114
David R. Bowler, Jack S. Baker, Jack T. L. Poulton, Shereif, Y. Mujahed, Jianbo Lin, Sushma Yadav, Zamaan Raza, Tsuyoshi Miyazaki, Highly accurate local basis sets for large-scale DFT calculations in conquest, Japanese Journal of Applied Physics. 58 (2019) 100503.
DOI: 10.7567/1347-4065/ab45af
Yueqi Li, Marius Buerkle, Guangfeng Li, Ali Rostamian, Hui Wang,Zixiao Wang, David R. Bowler, Tsuyoshi Miyazaki, Limin Xiang, YoshihiroAsai, Gang Zhou, Nongjian Tao, Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport, Nature Materials. 18 (2019) 357-363.
DOI: 10.1038/s41563-018-0280-5
Y. Kagoyama, M. Okamoto, T. Yamasaki, N. Tajima, J. Nara, T. Ohno, H. Yano, S. Harada, and T. Umeda, Anomalous carbon clusters in 4H-SiC/SiO2 interfaces, Journal of Applied Physics 125 (2019) 065302.
DOI: 10.1063/1.5066356
Sota Hida, Takumi Morita, Takahiro Yamasaki, Jun Nara, Takahisa Ohno, and Kentaro Kinoshita, Repeatable and reproducible formation/rupture of oxygen vacancy filaments in the vicinity of a polycrystalline HfO2 surface, AIP Advances 9 (2019) 035309
DOI: 10.1063/1.5085443
Nobuo Tajima, Jun Nara, Takahiro Yamasaki, Taku Ozawa, Hiroya Nitta, Kosuke Ohata, and Takahisa Ohno, Interface of Hydrated Perfluorosulfonic Acid Electrolyte and Platinum Catalyst: Construction of a Dissipative Particle Dynamics Simulation Model, J. Electrochem. Soc. 166 [9] (2019) B3156-B3162.
DOI: 10.1149/2.0201909jes
Takahiro Yamasaki, Akiyoshi Kuroda, Toshihiro Kato, Jun Nara, Junichiro Koga, Tsuyoshi Uda, Kazuo Minami, and Takahisa Ohno, Multi-axis Decomposition of Density Functional Program for Strong Scaling up to 82,944 Nodes on the K Computer: Compactly Folded 3D-FFT Communicators in the 6D Torus Network, Computer Physics Communications 244 (2019) 264.
DOI: 10.1016/j.cpc.2019.04.008
Ryo Tamura, Jianbo Lin, Tsuyoshi Miyazaki, Machine learning forces trained by Gaussian process in liquid states: Transferability to temperature and pressure, Journal of the Physical Society of Japan 88 (2019) 044601.
DOI: 10.7566/JPSJ.88.044601
Kei Terayama, Ryo Tamura, Yoshitaro Nose, Hidenori Hiramatsu, Hideo Hosono, Yasushi Okuno, and Koji Tsuda, Efficient construction method for phase diagrams using uncertainty sampling, Physical Review Materials 3 (2019) 033802.
DOI: 10.1103/PhysRevMaterials.3.033802
Masato Sumita, Ryo Tamura, Kenji Homma, Chioko Kaneta, and Koji Tsuda, Li-ion conductive Li3PO4-Li3BO3-Li2SO4 mixture: Prevision through density functional molecular dynamics and machine learning, Bulletin of the Chemical Society of Japan 92 (2019) 1100.
DOI: 10.1246/bcsj.20190041
Kei Terayama, Koji Tsuda, and Ryo Tamura, Efficient recommendation tool of materials by an executable file based on machine learning, Japanese Journal of Applied Physics 58 (2019) 098001.
DOI: 10.7567/1347-4065/ab349b
Carlos Romero-Muñiz, Ayako Nakata, Pablo Pou, David R Bowler, Tsuyoshi Miyazaki, Rubén Pérez, High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene-metal interfaces, J. Phys.: Cond. Matter 30 (2018) 505901.
DOI: 10.1088/1361-648X/aaec4c
Conn O’Rourke, Shereif Y Mujahed, Chathurangi Kumarasinghe, Tsuyoshi Miyazaki, David R Bowler, Structural properties of silicon–germanium and germanium–silicon core–shell nanowires, J. Phys.: Cond. Matter 30 (2018) 465303.
DOI: 10.1088/1361-648X/aae617
Tsuyoshi Miyazaki, Large-Scale DFT Study of Ge/Si 3D Nanoislands and Core-Shell Nanowires, ECS trans. 86 (2018)269.
DOI: 10.1149/08607.0269ecst
Ryo Tamura and Koji Hukushima. Bayesian optimization for computationally extensive probability distributions. PLOS ONE. 13 [3] (2018) e0193785-1.
DOI: 10.1371/journal.pone.0193785
Kota Shiba, Ryo Tamura, Takako Sugiyama, Yuko Kameyama, Keiko Koda, Eri Sakon, Kosuke Minami, Huynh Thien Ngo, Gaku Imamura, Koji Tsuda, Genki Yoshikawa. Functional Nanoparticles-Coated Nanomechanical Sensor Arrays for Machine Learning-Based Quantitative Odor Analysis. ACS Sensors. 3 (2018) 1592.
DOI: 10.1021/acssensors.8b00450
Masato Sumita, Xiufeng Yang, Shinsuke Ishihara, Ryo Tamura, and Koji Tsuda, Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies. ACS Cent. Sci. 4 (2018) 1126.
DOI: 10.1021/acscentsci.8b00213
So Takamoto, Takahiro Yamasaki, Jun Nara, Takahisa Ohno, Chioko Kaneta, Asuka Hatano, and Satoshi Izumi, Atomistic mechanism of graphene growth on a SiC substrate: Large-scale molecular dynamics simulations based on a new charge-transfer bond-order type potential, Phys. Rev. B 97 (2018) 125411.
DOI: 10.1103/PhysRevB.97.125411
Nobuo Tajima, Tomoaki Kaneko, Takahiro Yamasaki, Jun Nara, Tatsuo Schimizu, Koichi Kato, Takahisa Ohno. First-principles study on C=C defects near SiC/SiO2 interface: Defect passivation by double-bond saturation. JAPANESE JOURNAL OF APPLIED PHYSICS. 57 [4S] (2018) 04FR09-1.
DOI: 10.7567/jjap.57.04fr09
Tomoaki Kaneko, Nobuo Tajima, Takahiro Yamasaki, Jun Nara, Tatsuo Schimizu, Koichi Kato, Takahisa Ohno. Hybrid density functional analysis of distribution of carbon-related defect levels at 4H-SiC(0001)/SiO2 interface. APPLIED PHYSICS EXPRESS. 11 [1] (2018) 011302-1.
DOI: 10.7567/apex.11.011302
Tomoaki Kaneko, Nobuo Tajima, Takahiro Yamasaki, Jun Nara, Tatsuo Schimizu, Koichi Kato, and Takahisa Ohno, First-principles modeling of defect-free abrupt SiC/SiO2 interfaces on a- and m-face 4H-SiC, Applied Physics Express 11 (2018) 101304.
DOI: 10.7567/apex.11.011302
Teruo Hirakawa,Teppei Suzuki, David R Bowler, Tsuyoshi Miyazaki. Canonical-ensemble extended Lagrangian Born - Oppenheimer molecular dynamics for the linear scaling density functional theory. JOURNAL OF PHYSICS-CONDENSED MATTER. 29 [40] (2017) 405901-1.
DOI: 10.1088/1361-648x/aa810d
宮崎 剛. 地球深部物質の構造と物性の解明に向けた超大規模第一原理分子動力学法の開発. THE REVIEW OF HIGH PRESSURE SCIENCE AND TECHNOLOGY. 27 [3] (2017) 189.
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柴 弘太, 田村 亮, 今村 岳, 吉川 元起. ニオイって実は超複雑で超有用 ～ニオイに秘められた情報に迫る新たなアプローチ～. Academist Journal. web (2017) 1.
新井 亮祐, 田村 亮, 馬場 浩司, 福田 英史, 中込 秀樹, 沼澤 健則． 室温磁気冷凍における最適冷凍サイクル探索. TRANSACTIONS OF THE JAPAN SOCIETY OF REFRIGERATING AND AIR CONDITIONING ENGINEERS(日本冷凍空調学会論文集). 34 [3] (2017) 147.
DOI: 10.11322/tjsrae.17-05_oa
A. Nakata, Y. Futamura, T. Sakurai, and T. Miyazaki : "Efficient calculation of electronic structure using O(N) density functional theory" J. Chem. Theory Comput. 13 (2017) 4146.
DOI: 10.1021/acs.jctc.7b00385
T. Tsuneda, R. K. Singh, and A. Nakata : "On low-lying excited states of extended nanographenes" J. Comput. Chem. 38 (2017) 2020.
DOI: 10.1002/jcc.24846
K. Shiba, R. Tamura, G. Imamura, and G. Yoshikawa : "Data-driven nanomechanical sensing: Specific information extraction from a complex system" Sci. Rep. 7, (2017) 3661.
DOI: 10.1038/s41598-017-03875-7
S. Tanaka, R. Tamura, B. K. Chakrabarti : "Quantum spin glasses, annealing and computation" (Cambridge University Press, 2017).
ISBN: 9781107113190
R. Kato, H. Cui, T. Tsumuraya, T. Miyazaki, Y. Suzumura : "Emergence of the Dirac Electron System in a Single-Component Molecular Conductor under High Pressure" J. Am. Chem. Soc. 139 (2017) 1770.
DOI:10.1021/jacs.6b12187
R. Tamura, K. Hukushima : "Method for Estimating Spin-Spin Interactions from Magnetization Curves" Phys. Rev. B 95 (2017) 064407.
DOI:10.1103/PhysRevB.95.064407
K. Sagisaka, J. Nara, D. Bowler : "Importance of bulk states for the electronic structure of semiconductor surfaces: implications for finite slabs" J. Phys.: Condes. Matter 29 (2017) 145502.
DOI:10.1088/1361-648X/aa5f91
T. Suzuki, R. Tamura, T. Miyazaki : "Machine Learning for Atomic Forces in a Crystalline Solid: Transferability to Various Temperatures" Int. J. Quantum Chem. 117 (2017) 33.
DOI:10.1002/qua.25307
T. Otsuka, M. Taiji, D. R. Bowler and T. Miyazaki, "Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code" Jpn. J. Appl. Phys. 55, (2016) 1102B1.
DOI:10.7567/JJAP.55.1102B1
C. Romero-Muñiz, R. Tamura, S. Tanaka, V. Franco : "Applicability of Scaling Behavior and Power Laws in the Analysis of the Magnetocaloric Effect in Second-Order Phase Transition Materials" Phys. Rev. B 94, (2016) 134401.
DOI:10.1103/PhysRevB.94.134401
T. Tsuneda, R. K. Singh, and A. Nakata : "Relationship Between Orbital Energy Gaps and Excitation Energies for Long-Chain Systems" J. Comput. Chem. 37 (2016) 1451.
DOI:10.1002/jcc.24357
宮崎剛 : “百万原子系に対する第一原理分子動力学シミュレーションの実現：オーダーN法第一原理計算プログラムCONQUESTの最近の発展” 分子シミュレーション研究会会誌「アンサンブル」 18 (2016) 74.
Y. Ono, J. Nara, T. Ohno : "Structural Stability and Electronic Structures of a Curved Graphene Sheet on Stepped SiC(0001) Surface" J. Phys. Soc. Jpn. 85 (2016) 034707.
DOI:10.7566/JPSJ.85.034707
N. Tajima, T. Kaneko, J. Nara, T. Ohno : "A first principles study on the CVD graphene growth on copper surfaces: A carbon atom incorporation to graphene edges" Surf. Sci. 653 (2016) 123.
DOI:10.1016/j.susc.2016.06.012
T. Yamasaki, N. Tajima, T. Kaneko, N. Nishikawa, J. Nara, T. Schimizu, K. Kato, T. Ohno : "4H-SiC Surface Structures and Oxidation Mechanism Revealed by Using First-Principles and Classical Molecular Dynamics Simulations" ICSCRM-2015 MATERIALS SCIENCE FORUM 858 (2016) 429.
DOI:10.4028/www.scientific.net/MSF.858.429
A. Nakata, D. Bowler, T. Miyazaki : "Optimized multi-site local orbitals in the large-scale DFT program CONQUEST" Phys. Chem. Chem. Phys. 17 (2015) 31427.
DOI:10.1039/c5cp00934k
M. Arisawa, M. Al-amin, T. Honma, Y. Tamenori, S. Arai, N. Hoshiya, T. Sato, M. Yokoyama, A. Ishii, M. Takeguchi, T. Miyazaki, M. Takeuchi, T. Maruko, S. Shuto : "Formation of Self-assembled Multi-layer Stable Palladium Nanoparticle for Ligand-free Coupling Reactions" RSC ADVANCES 5 (2015) 676.
DOI:10.1039/c4ra11215f
H. Seo, T. Tsumuraya, M. Tsuchiizu, T. Miyazaki, R. Kato : "Fragment Model Study of Molecular Multi-Orbital System X[Pd(dmit)2]2" J. Phys. Soc. Jpn. 84 (2015) 044716.
DOI:10.7566/JPSJ.84.044716
T. Tsumuraya, H. Seo, R. Kato, T. Miyazaki : "First-principles study of hydrogen-bonded molecular conductor κ-H3(Cat-EDT-TTF/ST)2" Phys. Rev. B 92 (2015) 035102.
DOI:10.1103/PhysRevB.92.035102
R. Arai, R. Tamura, H. Fukuda, J Li, Akiko Saito, Shiori Kaji, Hideki Nakagome, T. Numazawa : “Estimation of magnetocaloric properties by using Monte Carlo method for AMRR cycle” CEC/ICMC 2015 IOP Conf. Series: Materials Science and Engineering 101 (2015) 012118.
DOI:10.1088/1757-899X/101/1/012118
M. Hase, H. Kuroe, V. Yu, L. Keller, R. Tamura, N. Terada, Y. Matsushita, A. Denni, T. Sekine : "Magnetic structure of the spin-1/2 frustrated quasi-one-dimensional antiferromagnet Cu3Mo2O9: Appearance of a partially disordered state" Phys. Rev. B 92 (2015) 054425.
DOI:10.1103/PhysRevB.92.054425
S. Toyoizumi, H. Kitazawa, Y. Kawamura, H. Mamiya, N. Terada, R. Tamura, A. Denni, K. Morita, A. Tamaki : “Sample dependence of giant magnetocaloric effect in a cluster-glass system Ho5Pd2” J. Appl. Phys. 117 (2015) 17D101.
DOI:10.1063/1.4906296
Q. Q. Ge, H. C. Xu, X. P. Shen, M. Xia, B. P. Xie, F. Chen, Y. Zhang, R. Kato, T. Tsumuraya, T. Miyazaki, M. Matsunami, S. Kimura, D. L. Feng : "Angle-resolved photoemission study of the electronic structure of the quantum spin liquid EtMe3Sb[Pd(dmit)2]2" Phys. Rev. B 89 (2014) 075105.
DOI:10.1103/PhysRevB.89.075105
H-B Cui, T. Tsumuraya, T. Miyazaki, Y. Okano, R. Kato : "Pressure-Induced Metallic Conductivity in the Single Component Molecular Crystal [Ni(dmit)2]" Eur. J. Inorg. Chem. 2014 (2014) 3837.
DOI:10.1002/ejic.201400130
M. Arita, S. Arapan, D. Bowler, T. Miyazaki : "Large-scale DFT simulations with a linear-scaling DFT code Conquest on K-computer" JOURNAL OF ADVANCED SIMULATION IN SCIENCE AND ENGINEERING 1 (2014) 87.
DOI:10.15748/jasse.1.87
A. Nakata, D. Bowler, T. Miyazaki : "Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST" J. Chem. Theory Comput 10 (2014) 4813.
DOI:10.1021/ct5004934
M. Arita, D. Bowler, T. Miyazaki : "Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms" J. Chem. Theory Comput 10 (2014) 5419.
DOI:10.1021/ct500847y
N. Tajima, T. Kaneko, J. Nara, T. Ohno : "A first principles study on CVD graphene growth on copper surface: C-C bonding reactions at graphene edges" SSDM2014 EXTENDED ABSTRACT OF SOLID STATE DEVICE MATERIALS USB (2014) 346.
N. Tajima, T. Kaneko, J. Nara, T. Ohno : "Carbon atom reactions in the initial stage of CVD graphene growth on copper: a first principles study" Jpn. J. Appl. Phys 53 (2014) 05FD08.
DOI:10.7567/JJAP.53.05FD08