2022

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


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] (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


2020

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


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 (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


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, 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


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] (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.
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 (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


2016

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


2015

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


2014

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