Publications | Quantum Materials Simulation Group

2026

Hiroyuki Ishihara, Masato Oda, Tsuyoshi Miyazaki Stable structures of (V_GaV_N)_n defects in bulk GaN Applied Physics Letters 129 (8), 081908 (2026). DOI: 10.1063/5.0331898
Miyu Onishi, Ayako Nakata, Hiromi Nakai First-principles prediction of supported metal nanoparticle structures based on Wulff–Winterbottom construction Chemical Physics Letters 897 142957 (2026). DOI: 10.1016/j.cplett.2026.142957
Anh Khoa Augustin Lu, Naoki Maekawa, Akane Ikeda, Koji Shimizu, Hiroshi Masuda, Hidehiro Yoshida, Satoshi Watanabe Study of the ion mobility in defect-laden ZrO₂ under an electric field using neural network with predictions for Born effective charges Physical Review Materials 10 (6), 066001 (2026). DOI: 10.1103/jcsd-dbl2
Shih-Huang Pan, Minoru Otani, Tsuyoshi Miyazaki, Jyh-Chiang Jiang Unraveling the nitrogen fixation and electrochemical reduction to ammonia on IrO₂ (1 1 0): DFT, ESM-RISM, and microkinetic simulation Journal of Catalysis 453, 116566 (2026). DOI: 10.1016/j.jcat.2025.116566
Ibuki Masuda, Yasunori Futamura, Jianbo Lin, Anh Khoa Augustin Lu, Ryo Tamura, Tsuyoshi Miyazaki, Tetsuya Sakurai Modularity Regularized Locality Preserving Projection Communications in Computer and Information Science 2754, 528–539 (2026). DOI: 10.1007/978-981-95-4091-4_36
Masato Oda, Tsuyoshi Miyazaki Stabilities and electronic states of Mg layers in the polarity inversion layer at GaN(0001) interfaces Japanese Journal of Applied Physics 65 (1), 011001 (2026). DOI: 10.35848/1347-4065/ae2a87
Yoshiki Sakuma, Keisuke Atsumi, Takanobu Hiroto, Jun Nara, Akihiro Ohtake, Yuki Ono, Takashi Matsumoto, Yukihiro Muta, Kai Takeda, Emi Kano, Toshiki Yasuno, Xu Yang, Nobuyuki Ikarashi, Asato Suzuki, Michio Ikezawa, Shuhong Li, Tomonori Nishimura, Kaito Kanahashi, Kosuke Nagashio Self-aligned and self-limiting van der Waals epitaxy of monolayer MoS₂ for scalable 2D electronics Nature Communications 17 (1), 602 (2026). DOI: 10.1038/s41467-026-68320-8
Akihiro Ohtake, Jun Nara, Yoshiki Sakuma Epitaxial configuration of unidirectionally aligned MoS₂ monolayer on sapphire Journal of Applied Physics 139 (2), 024303 (2026). DOI: 10.1063/5.0303598

2025

Makoto Naka, Yukitoshi Motome, Tsuyoshi Miyazaki, Hitoshi Seo Nonrelativistic Piezomagnetic Effect in an Organic Altermagnet Journal of the Physical Society of Japan 94 (8), 083702 (2025). DOI: 10.7566/jpsj.94.083702
Saeko Yamaguchi, Peidong Hu, Hanlong Ya, Peipei Xiao, Ayako Nakata, Tsuyoshi Miyazaki, Yoshitada Morikawa, Junko N. Kondo, Kotaro Tange, Kenichi Tonokura, Masanori Takemoto, Yasuo Yonezawa, Toshiyuki Yokoi, Kenta Iyoki, Tatsuya Okubo, Toru Wakihara Adsorption behavior of low-concentration nitrous oxide on natural mordenite zeolite Microporous and Mesoporous Materials 388, 113550 (2025). DOI: 10.1016/j.micromeso.2025.113550
Vei Wang, Jianbo Lin, E.Z. Liang, Takahisa Ohno, Jun Nara, Wen Tong Geng Effect of direct interlayer coupling on the moiré potentials in twisted WSe₂/MoSe₂ heterobilayers Physica B: Condensed Matter 699, 416873 (2025). DOI: 10.1016/j.physb.2024.416873
Emi Kano, Jun Nara, Koki Takenaka, Toshiki Yasuno, Keisuke Atsumi, Shuhong Li, Tomonori Nishimura, Kaito Kanahashi, Jun Uzuhashi, Kosuke Nagashio, Yoshiki Sakuma, Nobuyuki Ikarashi Direct observation of atomic configuration of a highly oriented MoS₂ film/α-Al₂O₃ (0001) using atomic resolution electron microscopy Applied Physics Letters 127 (25), 252102 (2025). DOI: 10.1063/5.0295643

2024

Kuan-Yu Lin, Rui-Tong Kuo, Tsuyoshi Miyazaki, Bing Joe Hwang, Jyh-Chiang Jiang Unveiling dendrite-suppressing potential of alkali metal-based alloys in lithium metal batteries Journal of Energy Storage 88, 111674 (2024). DOI: 10.1016/j.est.2024.111674
Takao Tsumuraya, Tsuyoshi Miyazaki, Hitoshi Seo Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation Journal of the Physical Society of Japan 93 (12), 123704 (2024). DOI: 10.7566/jpsj.93.123704
Yugo Oshima, Yasuyuki Ishii, Francis L. Pratt, Isao Watanabe, Hitoshi Seo, Takao Tsumuraya, Tsuyoshi Miyazaki, Reizo Kato Quasi-One-Dimensional Spin Dynamics in a Molecular Spin Liquid System Physical Review Letters 133 (23), 236702 (2024). DOI: 10.1103/physrevlett.133.236702
Kuan-Yu Lin, Mei-Ru Lai, Minoru Otani, Tsuyoshi Miyazaki, Jyh-Chiang Jiang Assessing Ni₂(dobpdc) Anchoring for Mitigating Lithium Polysulfide Dissolution in Lithium–Sulfur Batteries The Journal of Physical Chemistry C 128 (39), 16334-16342 (2024). DOI: 10.1021/acs.jpcc.4c03165
Barun Kumar Barman, David Hernández-Pinilla, Thang Duy Dao, Kenzo Deguchi, Shinobu Ohki, Kenjiro Hashi, Atsushi Goto, Tsuyoshi Miyazaki, Karuna Kar Nanda, Tadaaki Nagao Bioinspired Carbonized Polymer Microspheres for Full-Color Whispering Gallery Mode Emission for White Light Emission, Unclonable Anticounterfeiting, and Chemical Sensing Applications ACS Applied Materials & Interfaces 16 (17), 22312-22325 (2024). DOI: 10.1021/acsami.3c18035
Anh Khoa Augustin Lu, Jianbo Lin, Yasunori Futamura, Tetsuya Sakurai, Ryo Tamura, Tsuyoshi Miyazaki Extraction of local structure differences in silica based on unsupervised learning Physical Chemistry Chemical Physics 26 (15), 11657-11666 (2024). DOI: 10.1039/d3cp06298h
Kang Xia, Takafumi Yatabe, Kentaro Yonesato, Soichi Kikkawa, Seiji Yamazoe, Ayako Nakata, Ryo Ishikawa, Naoya Shibata, Yuichi Ikuhara, Kazuya Yamaguchi, Kosuke Suzuki Ultra-stable and highly reactive colloidal gold nanoparticle catalysts protected using multi-dentate metal oxide nanoclusters Nature Communications 15 (1), 851 (2024). DOI: 10.1038/s41467-024-45066-9
Miyu ONISHI, Shota OHNO, Ayako NAKATA, Hiromi NAKAI Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First Principles Calculation Journal of Computer Chemistry, Japan 23 (3), 59-61 (2024). DOI: 10.2477/jccj.2024-0023
Hiroaki Nakamura, Kento Ishiguro, Ayako Nakata, Shunsuke Usami, Seiki Saito, Susumu Fujiwara Reactive molecular dynamics simulation on DNA double-strand breaks induced by hydrogen elimination Japanese Journal of Applied Physics 63 (12), 12SP09 (2024). DOI: 10.35848/1347-4065/ad8b54
Shengzhou Li, Tsuyoshi Miyazaki, Ayako Nakata Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study Physical Chemistry Chemical Physics 26 (30), 20251-20260 (2024). DOI: 10.1039/d4cp01094a
Shengzhou Li, Ayako Nakata CSIML: a cost-sensitive and iterative machine-learning method for small and imbalanced materials data sets Chemistry Letters 53 (5), upae090 (2024). DOI: 10.1093/chemle/upae090
Katsunori Tagami, Takahisa Ohno, Jun Nara, Mamoru Usami Magnetic structures and magnetic anisotropy of Mn_3−xFe_xSn studied by first-principles calculations Japanese Journal of Applied Physics 63 (2), 023001 (2024). DOI: 10.35848/1347-4065/ad2303
Takahisa Ohno, Nobuo Tajima, Jun Nara First-principles investigation on potential profile induced in graphene by surface and edge metal contacts Japanese Journal of Applied Physics 63 (5), 051004 (2024). DOI: 10.35848/1347-4065/ad3ed2
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, 118816 (2024). 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, 122714 (2024). DOI: 10.1016/j.jnoncrysol.2023.122714

2023

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), 493-505 (2023). 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), 063301 (2023). 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), 17978-17986 (2023). DOI: 10.1039/d3cp01922e
Kota Shiba, Chao Zhuang, Kosuke Minami, Gaku Imamura, Ryo Tamura, Sadaki Samitsu, Takumi Idei, Genki Yoshikawa, Luyi Sun, David A. Weitz Visualization of Flow‐Induced Strain Using Structural Color in Channel‐Free Polydimethylsiloxane Devices Advanced Science 10 (1), 2204310 (2023). DOI: 10.1002/advs.202204310

2022

Ryo Tamura, Masato Sumita, Kei Terayama, Koji Tsuda, Fujio Izumi, Yoshitaka Matsushita Automatic Rietveld refinement by robotic process automation with RIETAN-FP Science and Technology of Advanced Materials: Methods 2 (1), 435-444 (2022). 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 Machine-Learning-Based phase diagram construction for high-throughput batch experiments Science and Technology of Advanced Materials: Methods 2 (1), 153-161 (2022). 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), 762 (2022). DOI: 10.3390/bios12090762
Wei-Hsun Hu, Ta-Te Chen, Ryo Tamura, Kei Terayama, Siqian Wang, Ikumu Watanabe, Masanobu Naito Topological alternation from structurally adaptable to mechanically stable crosslinked polymer Science and Technology of Advanced Materials 23 (1), 66-75 (2022). DOI: 10.1080/14686996.2021.2025426
Takehiro Fujita, Kei Terayama, Masato Sumita, Ryo Tamura, Yasuyuki Nakamura, Masanobu Naito, Koji Tsuda Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring Science and Technology of Advanced Materials 23 (1), 352-360 (2022). DOI: 10.1080/14686996.2022.2075240
Yuji Kaiya, Ryo Tamura, Koji Tsuda Understanding Chemical Processes with Entropic Sampling Organic Process Research & Development 26 (12), 3276-3282 (2022). DOI: 10.1021/acs.oprd.2c00254
Masato Sumita, Kei Terayama, Ryo Tamura, Koji Tsuda QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization Journal of Chemical Information and Modeling 62 (18), 4427-4434 (2022). DOI: 10.1021/acs.jcim.2c00812
Yuichi Motoyama, Ryo Tamura, Kazuyoshi Yoshimi, Kei Terayama, Tsuyoshi Ueno, Koji Tsuda Bayesian optimization package: PHYSBO Computer Physics Communications 278, 108405 (2022). DOI: 10.1016/j.cpc.2022.108405
Jiawen Li, Jinzhe Zhang, Ryo Tamura, Koji Tsuda Self-learning entropic population annealing for interpretable materials design Digital Discovery 1 (3), 295-302 (2022). DOI: 10.1039/d1dd00043h
Syun Izawa, Koki Kitai, Shu Tanaka, Ryo Tamura, Koji Tsuda Continuous black-box optimization with an Ising machine and random subspace coding Physical Review Research 4 (2), 023062 (2022). 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 De novo creation of a naked eye–detectable fluorescent molecule based on quantum chemical computation and machine learning Science Advances 8 (10), eabj3906 (2022). 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), 091011 (2022). DOI: 10.7566/jpsj.91.091011
Kang Xia, Takafumi Yatabe, Kentaro Yonesato, Tomohiro Yabe, Soichi Kikkawa, Seiji Yamazoe, Ayako Nakata, Kazuya Yamaguchi, Kosuke Suzuki Supported Anionic Gold Nanoparticle Catalysts Modified Using Highly Negatively Charged Multivacant Polyoxometalates Angewandte Chemie International Edition 61 (34), e202205873 (2022). 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), 35 (2022). 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), 215303 (2022). 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), 034007 (2022). 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), 022003 (2022). 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), 419-427 (2022). 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), 55-66 (2022). 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, 110497 (2022). DOI: 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), 075107 (2022). 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, 114335 (2022). 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), 70-75 (2022). DOI: 10.1021/acsmedchemlett.1c00439

2021

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), 152-161 (2021). 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), 213-224 (2021). 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), 11238-11246 (2021). 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), 125501 (2021). 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 (21), 12270-12279 (2021). 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), 1109 (2021). DOI: 10.3390/cryst11091109
Katsushige Inada, Hiroshi Kojima, Yukiko Cho-Isoda, Ryo Tamura, Gaku Imamura, Kosuke Minami, Takahiro Nemoto, 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), 4742 (2021). DOI: 10.3390/s21144742
Hanxiao Xu, Koki Kitai, Kosuke Minami, Makito Nakatsu, Genki Yoshikawa, Koji Tsuda, Kota Shiba, Ryo Tamura Determination of quasi-primary odors by endpoint detection Scientific Reports 11 (1), 12070 (2021). DOI: 10.1038/s41598-021-91210-6
Wen Tong Geng, Vei Wang, Jianbo Lin, Takahisa Ohno, Jun Nara Angle Dependence of Interlayer Coupling in Twisted Transition Metal Dichalcogenide Heterobilayers The Journal of Physical Chemistry C 125 (1), 1048-1053 (2021). 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), 1334-1346 (2021). 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), 1538-1545 (2021). 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, 109290 (2021). 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), 9937-9946 (2021). 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), 750-757 (2021). 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 (SA), SAAB06 (2021). DOI: 10.35848/1347-4065/abbdc8

2020

Wen Tong Geng, Vei Wang, Y. C. Liu, Takahisa Ohno, Jun Nara Moiré Potential, Lattice Corrugation, and Band Gap Spatial Variation in a Twist-Free MoTe₂/MoS₂ Heterobilayer The Journal of Physical Chemistry Letters 11 (7), 2637-2646 (2020). DOI: 10.1021/acs.jpclett.0c00605
Nobuo Tajima, Jun Nara, Taku Ozawa, Hiroya Nitta, Kosuke Ohata, 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 (6), 064513 (2020). 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, David R. Bowler Large scale and linear scaling DFT with the CONQUEST code The Journal of Chemical Physics 152 (16), 164112 (2020). 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), 540-551 (2020). 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), 571-575 (2020). 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), 224435 (2020). 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), 5959-5968 (2020). 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), 12865-12870 (2020). 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), 25282-25290 (2020). 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), 055001 (2020). 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), 025002 (2020). 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), 1973-1984 (2020). 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), 1286-1290 (2020). 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), 144103 (2020). 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), 6682-6689 (2020). DOI: 10.1039/d0sc00247j
Koki Kitai, Jiang Guo, Shenghong Ju, Shu Tanaka, Koji Tsuda, Junichiro Shiomi, Ryo Tamura Designing metamaterials with quantum annealing and factorization machines Physical Review Research 2 (1), 013319 (2020). 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, Shinji Saito Molecular dynamics study on DNA damage by tritium disintegration Japanese Journal of Applied Physics 59 (SA), SAAE01 (2020). DOI: 10.7567/1347-4065/ab460d
Takao Tsumuraya, Hitoshi Seo, 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 Physical Review B 101 (4), 045114 (2020). DOI: 10.1103/PhysRevB.101.045114

2019

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 (10), 100503 (2019). 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, Yoshihiro Asai, Gang Zhou, Nongjian Tao Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport Nature Materials 18 (4), 357-363 (2019). DOI: 10.1038/s41563-018-0280-5
Y. Kagoyama, M. Okamoto, T. Yamasaki, N. Tajima, Jun Nara, Takahisa Ohno, H. Yano, S. Harada, T. Umeda Anomalous carbon clusters in 4H-SiC/SiO₂ interfaces Journal of Applied Physics 125 (6), 065302 (2019). DOI: 10.1063/1.5066356
Sota Hida, Takumi Morita, Takahiro Yamasaki, Jun Nara, Takahisa Ohno, Kentaro Kinoshita Repeatable and reproducible formation/rupture of oxygen vacancy filaments in the vicinity of a polycrystalline HfO₂ surface AIP Advances 9 (3), 035309 (2019). DOI: 10.1063/1.5085443
Nobuo Tajima, Jun Nara, Takahiro Yamasaki, Taku Ozawa, Hiroya Nitta, Kosuke Ohata, Takahisa Ohno Interface of Hydrated Perfluorosulfonic Acid Electrolyte and Platinum Catalyst: Construction of a Dissipative Particle Dynamics Simulation Model Journal of The Electrochemical Society 166 (9), B3156-B3162 (2019). DOI: 10.1149/2.0201909jes
Takahiro Yamasaki, Akiyoshi Kuroda, Toshihiro Kato, Jun Nara, Junichiro Koga, Tsuyoshi Uda, Kazuo Minami, 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, 264-276 (2019). 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 (4), 044601 (2019). DOI: 10.7566/JPSJ.88.044601
Kei Terayama, Ryo Tamura, Yoshitaro Nose, Hidenori Hiramatsu, Hideo Hosono, Yasushi Okuno, Koji Tsuda Efficient construction method for phase diagrams using uncertainty sampling Physical Review Materials 3 (3), 033802 (2019). DOI: 10.1103/PhysRevMaterials.3.033802
Masato Sumita, Ryo Tamura, Kenji Homma, Chioko Kaneta, 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 (6), 1100-1106 (2019). DOI: 10.1246/bcsj.20190041
Kei Terayama, Koji Tsuda, Ryo Tamura Efficient recommendation tool of materials by an executable file based on machine learning Japanese Journal of Applied Physics 58 (9), 098001 (2019). DOI: 10.7567/1347-4065/ab349b

2018

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 Journal of Physics: Condensed Matter 30 (50), 505901 (2018). 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 Journal of Physics: Condensed Matter 30 (46), 465303 (2018). DOI: 10.1088/1361-648X/aae617
Tsuyoshi Miyazaki (Invited) Large-Scale DFT Study of Ge/Si 3D Nanoislands and Core-Shell Nanowires ECS Transactions 86 (7), 269-279 (2018). DOI: 10.1149/08607.0269ecst
Ryo Tamura, Koji Hukushima Bayesian optimization for computationally extensive probability distributions PLOS ONE 13 (3), e0193785 (2018). 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 (8), 1592-1600 (2018). DOI: 10.1021/acssensors.8b00450
Masato Sumita, Xiufeng Yang, Shinsuke Ishihara, Ryo Tamura, Koji Tsuda Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies ACS Central Science 4 (9), 1126-1133 (2018). DOI: 10.1021/acscentsci.8b00213
So Takamoto, Takahiro Yamasaki, Jun Nara, Takahisa Ohno, Chioko Kaneta, Asuka Hatano, 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 Physical Review B 97 (12), 125411 (2018). 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), 04FR09 (2018). 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), 011302 (2018). DOI: 10.7567/apex.11.011302
Tomoaki Kaneko, Nobuo Tajima, Takahiro Yamasaki, Jun Nara, Tatsuo Schimizu, Koichi Kato, Takahisa Ohno First-principles modeling of defect-free abrupt SiC/SiO₂ interfaces on a- and m-face 4H-SiC Applied Physics Express 11 (10), 101304 (2018). DOI: 10.7567/APEX.11.101304

2017

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), 405901 (2017). DOI: 10.1088/1361-648x/aa810d
Tsuyoshi MIYAZAKI Development of Large-scale First-Principles Molecular Dynamics Method for the Study of Structural and Physical Properties of Materials in the Earth's Deep Interior THE REVIEW OF HIGH PRESSURE SCIENCE AND TECHNOLOGY 27 (3), 189-197 (2017). DOI: 10.4131/jshpreview.27.189
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, 1 (2017).
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 34 (3), 147–153 (2017). DOI: 10.11322/tjsrae.17-05_oa
Ayako Nakata, Yasunori Futamura, Tetsuya Sakurai, David R Bowler, Tsuyoshi Miyazaki Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory Journal of Chemical Theory and Computation 13 (9), 4146-4153 (2017). DOI: 10.1021/acs.jctc.7b00385
Takao Tsuneda, Raman K. Singh, Ayako Nakata On low‐lying excited states of extended nanographenes Journal of Computational Chemistry 38 (23), 2020-2029 (2017). DOI: 10.1002/jcc.24846
Kota Shiba, Ryo Tamura, Gaku Imamura, Genki Yoshikawa Data-driven nanomechanical sensing: specific information extraction from a complex system Scientific Reports 7 (1), 3661 (2017). DOI: 10.1038/s41598-017-03875-7
Shu Tanaka, Ryo Tamura, Bikas K. Chakrabarti Quantum Spin Glasses, Annealing and Computation Cambridge University Press ISBN 9781107113190 (2017).
Reizo Kato, HengBo Cui, Takao Tsumuraya, Tsuyoshi Miyazaki, Yoshikazu Suzumura Emergence of the Dirac Electron System in a Single-Component Molecular Conductor under High Pressure Journal of the American Chemical Society 139 (5), 1770-1773 (2017). DOI: 10.1021/jacs.6b12187
Ryo Tamura, Koji Hukushima Method for estimating spin-spin interactions from magnetization curves Physical Review B 95 (6), 064407 (2017). DOI: 10.1103/PhysRevB.95.064407
Keisuke Sagisaka, Jun Nara, David Bowler Importance of bulk states for the electronic structure of semiconductor surfaces: implications for finite slabs Journal of Physics: Condensed Matter 29 (14), 145502 (2017). DOI: 10.1088/1361-648X/aa5f91
Teppei Suzuki, Ryo Tamura, Tsuyoshi Miyazaki Machine learning for atomic forces in a crystalline solid: Transferability to various temperatures International Journal of Quantum Chemistry 117 (1), 33-39 (2017). DOI: 10.1002/qua.25307

2016

Takao Otsuka, Makoto Taiji, David R. Bowler, Tsuyoshi Miyazaki Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code Japanese Journal of Applied Physics 55 (11), 1102B1 (2016). DOI: 10.7567/JJAP.55.1102B1
Carlos Romero-Muñiz, Ryo Tamura, Shu Tanaka, Victorino Franco Applicability of scaling behavior and power laws in the analysis of the magnetocaloric effect in second-order phase transition materials Physical Review B 94 (13), 134401 (2016). DOI: 10.1103/PhysRevB.94.134401
Takao Tsuneda, Raman K. Singh, Ayako Nakata Relationship between orbital energy gaps and excitation energies for long‐chain systems Journal of Computational Chemistry 37 (16), 1451-1462 (2016). 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, 74 (2016).
Youky Ono, Jun Nara, Takahisa Ohno Structural Stability and Electronic Structures of a Curved Graphene Sheet on Stepped SiC(0001) Surface Journal of the Physical Society of Japan 85 (3), 034707 (2016). DOI: 10.7566/JPSJ.85.034707
Nobuo Tajima, Tomoaki Kaneko, Jun Nara, Takahisa Ohno A first principles study on the CVD graphene growth on copper surfaces: A carbon atom incorporation to graphene edges Surface Science 653, 123-129 (2016). DOI: 10.1016/j.susc.2016.06.012
Takahiro Yamasaki, Nobuo Tajima, Tomoaki Kaneko, Nobutaka Nishikawa, Jun Nara, Tatsuo Schimizu, Koichi Kato, Takahisa Ohno 4H-SiC Surface Structures and Oxidation Mechanism Revealed by Using First-Principles and Classical Molecular Dynamics Simulations Materials Science Forum 858, 429-432 (2016). DOI: 10.4028/www.scientific.net/MSF.858.429

2015

Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki Optimized multi-site local orbitals in the large-scale DFT program CONQUEST Physical Chemistry Chemical Physics 17 (47), 31427-31433 (2015). DOI: 10.1039/c5cp00934k
Mitsuhiro Arisawa, Mohammad Al-Amin, Tetsuo Honma, Yusuke Tamenori, Satoshi Arai, Naoyuki Hoshiya, Takatoshi Sato, Mami Yokoyama, Akira Ishii, Masaki Takeguchi, Tsuyoshi Miyazaki, Masashi Takeuchi, Tomohiro Maruko, Satoshi Shuto Formation of self-assembled multi-layer stable palladium nanoparticles for ligand-free coupling reactions RSC Advances 5 (1), 676-683 (2015). DOI: 10.1039/c4ra11215f
Hitoshi Seo, Takao Tsumuraya, Masahisa Tsuchiizu, Tsuyoshi Miyazaki, Reizo Kato Fragment Model Study of Molecular Multiorbital System X[Pd(dmit)₂]₂ Journal of the Physical Society of Japan 84 (4), 044716 (2015). DOI: 10.7566/JPSJ.84.044716
Takao Tsumuraya, Hitoshi Seo, Reizo Kato, Tsuyoshi Miyazaki First-principles study of hydrogen-bonded molecular conductor κ-H₃(Cat-EDT-TTF/ST)₂ Physical Review B 92 (3), 035102 (2015). DOI: 10.1103/PhysRevB.92.035102
R Arai, R Tamura, H Fukuda, J Li, A T Saito, S Kaji, H Nakagome, T Numazawa Estimation of magnetocaloric properties by using Monte Carlo method for AMRR cycle IOP Conference Series: Materials Science and Engineering 101, 012118 (2015). DOI: 10.1088/1757-899X/101/1/012118
Masashi Hase, Haruhiko Kuroe, Vladimir Yu. Pomjakushin, Lukas Keller, Ryo Tamura, Noriki Terada, Yoshitaka Matsushita, Andreas Dönni, Tomoyuki Sekine Magnetic structure of the spin-1/2 frustrated quasi-one-dimensional antiferromagnet Cu₃Mo₂O₉: Appearance of a partially disordered state Physical Review B 92 (5), 054425 (2015). DOI: 10.1103/PhysRevB.92.054425
Saori Toyoizumi, Hideaki Kitazawa, Yukihiko Kawamura, Hiroaki Mamiya, Noriki Terada, Ryo Tamura, Andreas Dönni, Kengo Morita, Akira Tamaki Sample dependence of giant magnetocaloric effect in a cluster-glass system Ho₅Pd₂ Journal of Applied Physics 117 (17), 17D101 (2015). DOI: 10.1063/1.4906296

2014

Q. Q. Ge, H. C. Xu, X. P. Shen, M. Xia, B. P. Xie, F. Chen, Y. Zhang, R. Kato, T. Tsumuraya, Tsuyoshi 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 Physical Review B 89 (7), 075105 (2014). DOI: 10.1103/PhysRevB.89.075105
Hengbo Cui, Takao Tsumuraya, Tsuyoshi Miyazaki, Yoshinori Okano, Reizo Kato Pressure‐Induced Metallic Conductivity in the Single‐Component Molecular Crystal [Ni(dmit)₂] European Journal of Inorganic Chemistry 2014 (24), 3837-3840 (2014). DOI: 10.1002/ejic.201400130
Michiaki Arita, Sergiu Arapan, David R. Bowler, Tsuyoshi Miyazaki Large-scale DFT simulations with a linear-scaling DFT code CONQUEST on K-computer Journal of Advanced Simulation in Science and Engineering 1 (1), 87-97 (2014). DOI: 10.15748/jasse.1.87
Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST Journal of Chemical Theory and Computation 10 (11), 4813-4822 (2014). DOI: 10.1021/ct5004934
Michiaki Arita, David R. Bowler, Tsuyoshi Miyazaki Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms Journal of Chemical Theory and Computation 10 (12), 5419-5425 (2014). DOI: 10.1021/ct500847y
Nobuo Tajima, Tomoaki Kaneko, Jun Nara, Takahisa 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 346 (2014).
Nobuo Tajima, Tomoaki Kaneko, Jun Nara, Takahisa Ohno Carbon atom reactions in the initial stage of CVD graphene growth on copper: A first principles study Japanese Journal of Applied Physics 53 (5S1), 05FD08 (2014). DOI: 10.7567/JJAP.53.05FD08