2024
1. Tamotsu Hashimoto, Hiroshi Nakano, Hisao Nakamura, and Takehide Miyazaki
"Effect of F- on Mn dissolution from Li2MnO3 (010) in solution: Solvation effects and electronic origin"
Phys. Rev. B 110, 195127 (2024)
DOI: 10.1103/PhysRevB.110.195127
2. Ziyang Lu, Huijun Yang, Jianming Sun, Jun Okagaki, Yoongkee Choe, and Eunjoo Yoo
"Conformational isomerism breaks the electrolyte solubility limit and stabilizes 4.9 V Ni-rich layered cathodes"
Nat. Commun. 15, 9108 (2024)
DOI: 10.1038/s41467-024-53570-1
3. Fumiki Takano, Masaki Hiratsuka, and Kazuaki Z. Takahashi
"Distinguish microphase-separated structures of diblock copolymers using local order parameters"
Sci. Rep. 14, 23908 (2024)
DOI: 10.1038/s41598-024-74525-y
4. Satoshi Hagiwara, Shoji Ishibashi, and Minoru Otani
"Bias-dependent surface stress by density functional theory combined with the effective screening medium method"
Phys. Rev. B 110, 155409 (2024)
DOI: 10.1103/PhysRevB.110.155409
5. Kazuaki Z. Takahashi
"Numerical evidence for the existence of three different stable liquid water structures as indicated by local order parameter"
J. Chem. Phys. 161, 134507 (2024)
DOI: 10.1063/5.0205804
6. Tetsuya Morishita, Megumi Kayanuma, and Tomohisa Kato
"Ab Initio Molecular Dynamics Approach for Oxidation of SiC Surface in Contact with Aqueous H2O2 Solutions"
J. Phys. Chem. C 128, 16943 (2024)
DOI: 10.1021/acs.jpcc.4c03112
7. Masahiro Kondo, Sui Satomi, Ryo Yokoyama, Shunichi Suzuki, and Kentaro Akasaki
"Sand flow model based on the MPH-I method for reaching the static state"
Comput. Geotech. 176, 106759 (2024)
DOI: 10.1016/j.compgeo.2024.106759
8. E. Asai, S. Iizuka, J. Hattori, K. Fukuda, T. Ikegami, H. Oka, K. Inaba, S. Shimokata, K. Kato, T. Nakayama, and T. Mori
"Effect of Interface Trap Charge on Coulomb Oscillation in MOS-type Quantum Dots"
Extended Abstract of the 2024 Int. Conf. on Solid State Devices and Materials, 821 (2024)
DOI: 10.7567/SSDM.2024.PS-09-08
9. Yuika Kobayashi, Hidehiro Asai, Shota Iizuka, Junichi Hattori, Tsutomu Ikegami, Koichi Fukuda, Tetsuro Nikuni, and Takahiro Mori
"TCAD analysis of conditions for DIBL parameter misestimation in cryogenic MOSFETs"
Jpn. J. Appl. Phys. 63, 094001 (2024)
DOI: 10.35848/1347-4065/ad606d
10. Atta ul Haq, Marius Buerkle, Bruno Alessi, Vladimir Svrcek, Paul Maguire, and Davide Mariotti
"Cluster-doping in Silicon Nanocrystals"
Nanoscale Horiz. 11, 245780 (2024)
DOI: 10.1039/D4NH00235K
11. Tarojiro Matsumura, Naoka Nagamura, Shotaro Akaho, Kenji Nagata, and Yasunobu Ando
"Maximum a posteriori estimation for high-throughput peak fitting in X-ray photoelectron spectroscopy"
Sci. Tech. Adv. Mater. Methods 4, 2373046 (2024)
DOI: 10.1080/27660400.2024.2373046
12. Yang Yang, Wuhai Yang, Ruijie Zhu, Gang Wu, Yoong-Kee Choe, Kitano Sho, Huijun Yang, and Eunjoo Yoo
"Universal electrolyte cooling strategy realizes high reversibility of zinc metal anodes"
Energy Storage Mater. 72, 103691 (2024)
DOI: 10.1016/j.ensm.2024.103691
13. Keishi Sunami, Sachio Horiuchi, Shoji Ishibashi, and Jun'ya Tsutsumi
"Unveiling High Electro-Optic Performance in a Proton-π-Electron-Coupled Ferroelectric Crystal"
Adv. Electron. Mater. 2400346 (2024)
(volume number to be allocated)
DOI: 10.1002/aelm.202400346
14. Akira Uedono, Claudia Fleischmann, Jean-Philippe Soulié, Mustafa Ayyad, Jeroen E. Scheerder, Christoph Adelmann, Jun Uzuhashi, Tadakatsu Ohkubo, Koji Michishio, Nagayasu Oshima, and Shoji Ishibashi
"Vacancy-Type Defects and Oxygen Incorporation in NiAl for Advanced Interconnects Probed by Monoenergetic Positron Beams and Atom Probe Tomography"
ACS Appl. Electron. Mater. 6, 5894 (2024)
DOI: 10.1021/acsaelm.4c00877
15. Shota Iizuka, Kimihiko Kato, Atsushi Yagishita, Hidehiro Asai, Tetsuya Ueda, Hiroshi Oka, Junichi Hattori, Tsutomu Ikegami, Koichi Fukuda, and Takahiro Mori
"Integration of buried nanomagnet and silicon spin qubits in a one-dimensional fin structure"
Jpn. J. Appl. Phys. 63, 074001 (2024)
DOI: 10.35848/1347-4065/ad59ea
16. Takumi Sato, Hiroaki Tsujinoue, Noriyoshi Arai, and Kazuaki Z. Takahashi
"Coarse-grained molecular simulation of the effect of liquid crystal molecular pitch on structure in cylindrical confinement"
Phys. Rev. E 110, 014701(2024)
DOI: 10.1103/PhysRevE.110.014701
17. Katsuhiro Endo, Yoshiki Matsuda, Shu Tanaka, and Mayu Muramatsu
"Novel real number representations in Ising machines and performance evaluation: Combinatorial random number sum and constant division"
PLoS ONE 19, e0304594 (2024)
DOI: 10.1371/journal.pone.0304594
18. Tarojiro Matsumura, Tomoko Takahashi, Kenji Nagata, Yasunobu Ando, Akira Yada, Blair Thornton, and Tatsu Kuwatani
"High-Throughput Calibration-Free Laser-Induced Breakdown Spectroscopy"
ACS Earth Space Chem. 8, 1259 (2024)
DOI: 10.1021/acsearthspacechem.4c00067
19. Tetsuya Morishita and Masashige Shiga
"Ab Initio Characterization of the CO2-Water Interface Using Unsupervised Machine Learning for Dimensionality Reduction"
J. Phys. Chem. B 128, 5781 (2024)
DOI: 10.1021/acs.jpcb.4c01526
20. Yusuke Yasuda and Hiroshi Morita
"Structural Analysis of the Linear Elasticity of End-Cross-Linked Star Elastomers with a Number of Trapped Entanglements via Coarse-Grained Molecular Dynamics Simulations"
Macromolecules 57, 4804 (2024)
DOI: 10.1021/acs.macromol.3c02489
21. Shigefusa F. Chichibu, Kohei Shima, Akira Uedono, Shoji Ishibashi, Hiroko Iguchi, Tetsuo Narita, Keita Kataoka, Ryo Tanaka, Shinya Takashima, Katsunori Ueno, Masaharu Edo, Hirotaka Watanabe, Atsushi Tanaka, Yoshio Honda, Jun Suda, Hiroshi Amano, Tetsu Kachi, Toshihide Nabatame, Yoshihiro Irokawa, and Yasuo Koide
"Impacts of vacancy complexes on the room-temperature photoluminescence lifetimes of state-of-the-art GaN substrates, epitaxial layers, and Mg-implanted layers"
J. Appl. Phys. 135, 185701 (2024)
DOI: 10.1063/5.0201931
22. Masashige Shiga, Tetsuya Morishita, Naoki Nishiyama, Masao Sorai, Masaatsu Aichi, and Ayaka Abe
"Atomic-Scale Insights into the Phase Behavior of Carbon Dioxide and Water from 313 to 573 K and 8 to 30 Mpa"
ACS Omega 9, 20976 (2024)
DOI: 10.1021/acsomega.4c00133
23. Junichi Hattori, Koichi Fukuda, Tsutomu Ikegami, and Yoshihiro Hayashi
"Effects of Electron Quantum Confinement on Velocity Overshoot in Si Nanosheet Gate-All-Around FETs"
IEEE Trans. Electron Devices 71, 3498 (2024)
DOI: 10.1109/TED.2024.3389633
24. K. Shima, K. Kurimoto, Q. Bao, Y. Mikawa, M. Saito, D. Tomida, A. Uedono, S. Ishibashi, T. Ishiguro, and S. F. Chichibu
"Improved midgap recombination lifetimes in GaN crystals grown by the low-pressure acidic ammonothermal method"
Appl. Phys. Lett. 124, 181103 (2024)
DOI: 10.1063/5.0208853
25. Marius Buerkle, Dilli babu Padmanaban, Ruairi McGlynn, Davide Mariotti, and Vladimir Svrcek
"Unexpected electronic features of NiO quantum dots produced by fs pulsed laser ablation in water."
J. Phys. Chem. Lett. 15, 4185 (2024)
DOI: 10.1021/acs.jpclett.4c00458
26. Yuichi Tanaka, Hirofumi Sato, and Hiroshi Nakano
"Computational dielectric spectroscopy on solid-solution interface by time-dependent voltage applied molecular dynamics simulation"
J. Chem. Phys. 160, 144103 (2024)
DOI: 10.1063/5.0189977
27. Kengo Nishio
"Liquidus curve of a Lennard-Jones mixture"
Phys. Rev. E 109, 044110 (2024)
DOI: 10.1103/PhysRevE.109.044110
28. Takenobu Nakamura
"Derivation of the Invariant Free-Energy Landscape Based on Langevin Dynamics"
Phys. Rev. Lett. 132, 137101 (2024)
DOI: 10.1103/PhysRevLett.132.137101
29. Hiroki Kodama, Hiroshi Morita, and Motoko Kotani
"A mathematical model of thermoplastic elastomers for analysing the topology of microstructures and mechanical properties during elongation"
Proc. R. Soc. A 480, 20230389 (2024)
DOI: 10.1098/rspa.2023.0389
30. Hideyo Negishi, Masahiro Kondo, Hidenao Takahashi, Hiroaki Amakawa, Shingo Obara, and Ryoichi Kurose
"Fluid-rigid body coupling simulations with the passively moving solid model based on a physically consistent particle method"
Phys. Fluids 36, 033327 (2024)
DOI: 10.1063/5.0190167
31. Yukiko Osawa, Taro Fukazawa, and Masayuki Murata
"Surface Roughness Identification Based on Heat Flow Sensing Using One-Point Robot Finger Pad"
Proceedings of the 10th IEEJ international workshop on Sensing, Actuation, Motion Control, and Optimization (SAMCON2024), pp.507-512
DOI: N/A
32. Akira Uedono, Ryo Tanaka, Shinya Takashima, Katsunori Ueno, Masaharu Edo, Kohei Shima, Shigefusa F. Chichibu, Jun Uzuhashi, Tadakatsu Ohkubo, Shoji Ishibashi, Kacper Sierakowski, and Michal Bockowski
"Vacancy-Type Defects and Their Trapping/Detrapping of Charge Carriers in Ion-Implanted GaN Studied by Positron Annihilation"
Phys. Status Solidi B 261, 2400060 (2024)
DOI: 10.1002/pssb.202400060
33. Shinobu Ohya, Shun Tsuruoka, Masaya Kaneda, Hikari Shinya, Tetsuya Fukushima, Takahito Takeda, Yuriko Tadano, Tatsuro Endo, Le Duc Anh, Akira Masago, Hiroshi Katayama-Yoshida, Masaaki Tanaka
"Colossal Magnetoresistive Switching Induced by d0 Ferromagnetism of MgO in a Semiconductor Nanochannel Device with Ferromagnetic Fe/MgO Electrodes"
Adv. Mater. 36, 2307389 (2024)
DOI: 10.1002/adma.202307389
34. Dmitri G. Fedorov
"Analysis of Site Energies and Excitonic Couplings: The Role of Symmetry and Polarization"
J. Phys. Chem. A 128, 1154 (2024)
DOI: 10.1021/acs.jpca.3c06293
35. Ryubu Hosoki,Toshio Endo, Takahiro Hirofuchi, and Tsutomu Ikegami
"AshPipe: Asynchronous Hybrid Pipeline Parallel for DNN Training"
Proceedings of the International Conference on High Performance Computing in Asia-Pacific Region (HPC Asia '24), pp.117-126
DOI: 10.1145/3635035.3635045
36. Dmitri G. Fedorov
"Quantum-chemical analyses of interactions for biochemical applications"
V. Poongavanam and V. Ramaswamy (Eds.), Computational Drug Discovery: Methods and Applications (Wiley-VCH, 2024) Vol.1, pp.183-210
DOI: N/A
37. Takahiro Ohkubo, Atsunobu Masuno, Eiji Tsuchida, and Shinobu Ohki
"Theoretical Insights into the 27Al NMR Parameters of Binary Aluminosilicate Glass and Their Relationship to the Atomic and Electronic Structure"
J. Phys. Chem. C 128, 1298 (2024)
DOI: 10.1021/acs.jpcc.3c06292
38. Ho Ngoc Nam, Quan Manh Phung, Katsuhiro Suzuki, Hikari Shinya, Akira Masago, Tetsuya Fukushima, and Kazunori Sato
"Exploring finite-temperature electronic transport in CoSi alloys with transition metals (Cr, Mn, Fe, and Ni) using the KKR-CPA method"
J. Mater. Chem. A 12, 451 (2024)
DOI: 10.1039/D3TA06259G
2023
1. Wuhai Yang, Gang Wu, Ruijie Zhu, Yoong-Kee Choe, Jianming Sun, Yang Yang, Huijun Yang, and Eunjoo Yoo
"Synergistic Cation Solvation Reorganization and Fluorinated Interphase for High Reversibility and Utilization of Zinc Metal Anode"
ACS Nano 17, 25335 (2023)
DOI: 10.1021/acsnano.3c08749
2. Ryo Yokoyama, Masahiro Kondo, Shunichi Suzuki, Christophe Journeau, Marco Pellegrini, and Koji Okamoto
"Evaluation of Molten Corium Spreading and Sedimentation Behaviors within Primary Containment Vessel in Unit 3 of Fukushima Daiichi Nuclear Power Plants towards the Best Prediction of Fuel Debris Distribution"
Nucl. Technol. 210, 884 (2023)
DOI: 10.1080/00295450.2023.2262255
3. Hikari Shinya, Tetsuya Fukushima, Kazunori Sato, Shinobu Ohya, and Hiroshi Katayama-Yoshida
"Theoretical study on the origin of anomalous temperature-dependent electric resistivity of ferromagnetic semiconductor"
APL Mater. 11, 111114 (2023)
DOI: 10.1063/5.0165352
4. Chenyu Wang, Toshio Endo, Takahiro Hirofuchi, and Tsutomu Ikegami
"Pyramid Swin Transformer for Multi-task: Expanding to More Computer Vision Tasks"
Proceedings of the Advanced Concepts for Intelligent Vision Systems: 21st International Conference (ACIVS 2023), pp.53-65
DOI: 10.1007/978-3-031-45382-3_5
5. Hideyo Negishi, Masahiro Kondo, Hiroaki Amakawa, Shingo Obara, and Ryoichi Kurose
"Bingham fluid simulations using a physically consistent particle method"
J. Fluid Sci. Technol. 18, JFST0035 (2023)
DOI: 10.1299/jfst.2023jfst0035
6. Katsuhiro Endo, Yuki Sato, Rudy Raymond, Kaito Wada, Naoki Yamamoto, and Hiroshi C. Watanabe
"Optimal parameter configurations for sequential optimization of the variational quantum eigensolver"
Phys. Rev. Res. 5, 043136 (2023)
DOI: 10.1103/PhysRevResearch.5.043136
7. Kengo Nishio and Anh Khoa Augustin Lu
"Unveiling a medium-range structural commonality of amorphous alloys"
J. Non Cryst. Solids 624, 122696 (2023)
DOI: 10.1016/j.jnoncrysol.2023.122696
8. Ken-ichi Amano, Kentaro Tozawa, Maho Tomita, Riko Takagi, Rieko Iwayasu, Hiroshi Nakano, Makoto Murata, Yousuke Abe, Toru Utsunomiya, Hiroyuki Sugimura, and Takashi Ichii
"Interaction between the substrate and probe in liquid metal Ga: experimental and theoretical analysis"
RSC Adv. 13, 30615 (2023)
DOI: 10.1039/D3RA04459A
9. Masashige Shiga, Tetsuya Morishita, Masaatsu Aichi, Naoki Nishiyama, and Masao Sorai
"Correlation between Contact Angle and Water Film Energetics in Carbon Dioxide-Water-Clay Mineral Interfacial Systems: A Molecular Dynamics Study"
Energy & Fuels 37, 16688 (2023)
DOI: 10.1021/acs.energyfuels.3c02471
10. Slavia Deeksha Dsouza, Marius Buerkle, Bruno Alessi, Paul Brunet, Alessio Morelli, Amir Farokh Payam, Paul Maguire, Davide Mariotti, and Vladimir Svrcek
"Synthesis of water-stable and highly luminescent graphite quantum dots"
Nanotechnol. 34, 505601 (2023)
DOI: 10.1088/1361-6528/acf7cc
11. Dmitri G. Fedorov
"Site-Specific Ionization Potentials and Electron Affinities in Large Molecular Systems at Coupled Cluster Level"
J Phys. Chem. A 127, 9357 (2023)
DOI: 10.1021/acs.jpca.3c04847
12. Toshiaki Miura, Maki Funada, Yukihiro Shimoi, and Hiroshi Morita
"Simulation Study of the Effect of Nanoporous Surfaces on the Adhesion Properties of Cross-Linked Polymer Networks"
J. Phys. Chem. B 127, 8496 (2023)
DOI: 10.1021/acs.jpcb.3c03310
13. Yusuke Yasuda, Shintaro Nakagawa, Hirohiko Houjou, Naoko Yoshie, and Hiroshi Morita
"Coarse-Grained Molecular Dynamics Simulations of Dynamic Bond Elastomers Using Interbead Potentials for Entropy- and Enthalpy-Driven Mechanisms in Their Dynamics and Mechanical Properties"
Macromolecules 56, 7432 (2023)
DOI: 10.1021/acs.macromol.3c00221
14. Ho Ngoc Nam, Quan Manh Phung, Katsuhiro Suzuki, Akira Masago, Hikari Shinya, Tetsuya Fukushima, and Kazunori Sato
"Insight into Scattering Mechanisms and Transport Properties of AgCuS for Flexible Thermoelectric Applications"
ACS Appl. Mater. Interfaces 15, 43871 (2023)
DOI: 10.1021/acsami.3c09437
15. Junichi Hattori, Koichi Fukuda, Tsutomu Ikegami, Yoshihiro Hayashi
"Relationship between Electron Velocity Overshoot and Quantum Confinement in Si Nanosheet Gate-All-Around Field-Effect Transistors"
Extended Abstract of the 2023 Int'l Conf. on Solid State Devices and Materials, pp.269-270
DOI: N/A
16. Shigeru Kobayashi, Ryota Shimizu, Yasunobu Ando, and Taro Hitosugi
"Autonomous Exploration of an Unexpected Electrode Material for Lithium Batteries"
ACS Mater. Lett. 5, 2711 (2023)
DOI: 10.1021/acsmaterialslett.3c00350
17. Hiroshi Teramoto, Takuya Saito, Masamitsu Aoki, Burai Murayama, Masato Kobayashi, Takenobu Nakamura, and Tetsuya Taketsugu
"Reproducing the Reaction Route Map on the Shape Space from Its Quotient by the Complete Nuclear Permutation-Inversion Group"
J. Chem. Theory Comput. 19, 5886 (2023)
DOI: 10.1021/acs.jctc.3c00500
18. Yuki Sato, Hiroshi C. Watanabe, Rudy Raymond, Ruho Kondo, Kaito Wada, Katsuhiro Endo, Michihiko Sugawara, and Naoki Yamamoto
"Variational quantum algorithm for generalized eigenvalue problems and its application to the finite-element method"
Phys. Rev. A 108, 022429 (2023)
DOI: 10.1103/PhysRevA.108.022429
19. Ryohei Hosoya and Hiroshi Morita
"Machine Learning for Analyzing Phase-Separated Structures of ABA Triblock Copolymer Blends in Elongation"
Macromolecules 56, 6692 (2023)
DOI: 10.1021/acs.macromol.3c00532
20. Kazuaki Z. Takahashi
"Mapping positron annihilation lifetime spectroscopy data of a polymer to classical molecular dynamics simulations without shifting the glass transition temperature"
J. Chem. Phys. 159, 084903 (2023)
DOI: 10.1063/5.0160034
21. Ryohei Hosoya and Hiroshi Morita
"Stress Chain Analysis for an ABA Triblock Copolymer Using Principal Component Scores"
J. Phys. Chem. B 127, 7035 (2023)
DOI: 10.1021/acs.jpcb.3c01846
22. Eiji Tsuchida
"Revisiting the minimum image locus method for calculating the radial distribution functions"
Comput. Theor. Chem. 1227, 114256 (2023)
DOI: 10.1016/j.comptc.2023.114256
23. Yoong-Kee Choe, Eiji Tsuchida, Kazuya Tokuda, Jun Otsuka, and Yoshihiro Saito
"First-principles molecular dynamics simulation study on Ti/Mn ions in aqueous sulfuric acid for use in redox flow battery"
J. Energy Storage 72, 108398 (2023)
DOI: 10.1016/j.est.2023.108398
24. Kouki Akaike, Yukihiro Shimoi, Toshiaki Miura, Hiroshi Morita, Haruhisa Akiyama, and Shin Horiuchi
"Disentangling Origins of Adhesive Bonding at Interfaces between Epoxy/Amine Adhesive and Aluminum"
Langmuir 39, 10625 (2023)
DOI: 10.1021/acs.langmuir.3c01218
25. Masahiro Kondo, Junichi Matsumoto, and Tomohiro Sawada
"A scalable physically consistent particle method for high-viscous incompressible flows"
Comput. Part. Mech.
DOI: 10.1007/s40571-023-00636-4
26. Burai Murayama, Masato Kobayashi, Masamitsu Aoki, Suguru Ishibashi, Takuya Saito, Takenobu Nakamura, Hiroshi Teramoto, and Tetsuya Taketsugu
"Characterizing Reaction Route Map of Realistic Molecular Reactions Based on Weight Rank Clique Filtration of Persistent Homology"
J. Chem. Theory Comput. 19, 5007 (2023)
DOI: 10.1021/acs.jctc.2c01204
27. Guoming Ling, Junichi Matsumoto, and Kazuo Kashiyama
"A two-way coupling 2D-3D hybrid finite element numerical model using overlapping method for tsunami simulation"
Int. J. Numer. Methods Fluids 95, 1732 (2023)
DOI: 10.1002/fld.5220
28. Ken Takahashi, Hirofumi Sato, and Hiroshi Nakano
"Iterative constant voltage molecular dynamics simulation on electrochemical interface at desired electrode potential"
Chem. Phys. Lett. 826, 140668 (2023)
DOI: 10.1016/j.cplett.2023.140668
29. K. Shima, R. Tanaka, S. Takashima, K. Ueno, M. Edo, A. Uedono, S. Ishibashi, and S. F Chichibu
"Temporary and spatially resolved luminescence studies of p-GaN segments fabricated by vacancy-guided redistribution of Mg using sequential ion implantation of Mg and N"
Proceedings of the 2023 21st International Workshop on Junction Technology (IWJT), pp. 1-4
DOI: 10.23919/IWJT59028.2023.10175182
30. Shoji Ishibashi, Reiji Kumai, and Sachio Horiuchi
"A straightforward method using the sign of the piezoelectric coefficient to identify the ferroelectric switching mechanism"
Sci. Rep. 13, 8810 (2023)
DOI: 10.1038/s41598-023-34923-0
31. Kazuaki Z. Takahashi and Masaki Hiratsuka
"Local Order Parameters Classifying Water Networks of Ice and Cyclopropane Clathrate Hydrates"
Cryst. Growth Des. (2023)
DOI: 10.1021/acs.cgd.2c01519
32. Mickaël Lozac’h, Marius Bürkle, Calum McDonald, Tetsuhiko Miyadera, Tomoyuki Koganezawa, Davide Mariotti, and Vladimir Švrček
"Stability of silicon-tin alloyed nanocrystals with high tin concentration synthesized by femtosecond laser plasma in liquid media"
Sci. Rep. 13, 7958 (2023)
DOI: 10.1038/s41598-023-33808-6
33. Han Xu, Ryo Nakayama, Takefumi Kimura, Ryota Shimizu, Yasunobu Ando, Shigeru Kobayashi, Nobuaki Yasuo, Masakazu Sekijima, and Taro Hitosugi
"Tuning Bayesian optimization for materials synthesis: simulating two- and three-dimensional cases"
Sci. Technol. Adv. Mater.: Methods 3, 2210251 (2023)
DOI: 10.1080/27660400.2023.2210251
34. Yoshiaki Shoji, Ryo Komiyama, Miki Kobayashi, Atsuko Kosaka, Takashi Kajitani, Rie Haruki, Reiji Kumai, Shin-ichi Adachi, Tomofumi Tada, Naoyuki Karasawa, Hiroshi Nakano, Hisao Nakamura, Hidehiro Sakurai, and Takanori Fukushima
"Collective bending motion of a two-dimensionally correlated bowl-stacked columnar liquid crystalline assembly under a shear force"
Sci. Adv. 9, eadg8202 (2023)
DOI: 10.1126/sciadv.adg8202
35. Yoshiyuki Miyamoto
"Polarization Dependence of Laser-Induced Dynamics on Non-Flat Metal Surfaces: A Time-Dependent Density Functional Theory Approach"
J. Phys. Chem. A 127, 4338 (2023)
DOI: 10.1021/acs.jpca.3c00189
36. Hideyo Negishi, Masahiro Kondo, Hiroaki Amakawa, Shingo Obara and Ryoichi Kurose
"A fluid lubrication analysis including negative pressure using a physically consistent particle method"
Comp. Part. Mech. (2023)
DOI: 10.1007/s40571-023-00584-z
37. Sachio Horiuchi, Hiromi Minemawari, and Shoji Ishibashi
"Competition of polar and antipolar states hidden behind a variety of polarization switching modes in hydrogen-bonded molecular chains"
Mater. Horiz. 10, 2149 (2023)
DOI: 10.1039/D2MH01530G
38. Marius Buerkle, Mickaël Lozac'h, Davide Mariotti, and Vladimir Švrček
"Quasi-band structure of quantum-confined nanocrystals"
Sci. Rep. 13, 4684 (2023)
DOI: 10.1038/s41598-023-31989-8
39. Akira Uedono, Hideki Sakurai, Jun Uzuhashi, Tetsuo Narita, Kacper Sierakowski, Shoji Ishibashi, Shigefusa F. Chichibu, Michal Bockowski, Jun Suda, Tadakatsu Ohokubo, Nobuyuki Ikarashi, Kazuhiro Hono, and Tetsu Kachi
"Annealing properties of vacancy-type defects in ion implanted GaN during ultra-high-pressure annealing studied by using a monoenergetic positron beam"
Proc. SPIE 12421, Gallium Nitride Materials and Devices XVIII, 124210C 1-7 (2023).
DOI: 10.1117/12.2646233
40. Hidehiro Asai, Shota Iizuka, Tohru Mogami, Junichi Hattori, Koichi Fukuda, Tsutomu Ikegami, Kimihiko Kato, Hiroshi Oka, and Takahiro Mori
"Device structure and fabrication process for silicon spin qubit realizing process-variation-robust SWAP gate operation"
Jpn. J. Appl. Phys. 62, SC1088 (2023)
DOI: 10.35848/1347-4065/acbcdd
41. T. Hashimoto and H. Moriwake
"Domain structures in dielectric polarization vortex of BaTiO3 nanoclusters: A shell model molecular dynamics study"
Physica B: Condens. Matter 656, 414768 (2023)
DOI: 10.1016/j.physb.2023.414768
42. Yasuyuki Narita, Peng Wang, Keita Ikeda, Kazuki Oba, Yoshiyuki Miyamoto, Takashi Taniguchi, Shinobu Onoda, Mutsuko Hatano, and Takayuki Iwasaki
"Multiple Tin-Vacancy Centers in Diamond with Nearly Identical Photon Frequency and Linewidth"
Phys. Rev. Applied 19, 024061 (2023)
DOI: 10.1103/PhysRevApplied.19.024061
43. Haruka Yasuoka, Kazuaki Z. Takahashi, and Takeshi Aoyagi
"Impact of molecular architectures on mesogen reorientation relaxation and post-relaxation stress of liquid crystal elastomers under electric fields"
Polymer 271, 125789 (2023)
DOI: 10.1016/j.polymer.2023.125789
44. Wang Chenyu, Toshio Endo, Takahiro Hirofuchi, and Tsutomu Ikegami
"Pyramid Swin Transformer: more windows and higher resolution Swin Transformer for object detection"
Proceedings of the 18th International Joint Conference on Computer Vision, Imaging and Computer Graphics Theory and Applications (VISAPP2023), pp.583-590
DOI: 10.5220/0011675800003417
45. Minh-Quyet Ha, Duong-Nguyen Nguyen, Viet-Cuong Nguyen, Hiori Kino, Yasunobu Ando, Takashi Miyake, Thierry Denœux, Van-Nam Huynh, and Hieu-Chi Dam
"Evidence-based data mining method to reveal similarities between materials based on physical mechanisms"
J. Appl. Phys. 133, 053904 (2023)
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2022
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Workshop on innovative nanoscale devices and systems, Book of Abstracts, pp.27-28
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"Theoretical Investigation into a Possibility of Formation of Propylene Oxide Homochirality in Space"
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2021
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4. Ryu Yukawa, Masaki Kobayashi, Daisuke Shiga, Kohei Yoshimatsu, Shoji Ishibashi, Makoto Minohara, Miho Kitamura, Koji Horiba, Andres Santander-Syro, Hiroshi Kumigashira
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2020
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"Structure and properties of densified silica glass:characterizing the order within disorder"
NPG Asia Mater. 12, 85 (2020)
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2. Hisao Nakamura, Johannes Hofmann, Nobuki Inoue, Sebastian Koelling, Paul M. Koenraad, Gregor Mussler, Detlev Grützmacher, and Vijay Narayan
"Probing embedded topological modes in bulk-like GeTe-Sb2Te3 heterostructures"
Sci. Rep. 20, 21806 (2020)
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3. A. K. A. Lu, K. Nishio, T. Morishita, K. Ohara, Z. Lu, and A. Hirata
"Frank-Kasper Z16 local structures in Cu-Zr metallic glasses"
Phys. Rev. B 102, 184201 (2020)
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4. Mariko I. Ito, Sadato Yamanaka, Takeshi Aoyagi and Takaaki Ohnishi
"Quantification of microphase separated structures from the viewpoint of multifractal"
Proceedings of the 2020 International Symposium on Nonlinear Theory and its Applications (NOLTA2020), p. 480 (2020).
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5. Yuh-ichi Mototake, Sadato Yamanaka, Takeshi Aoyagi, Takaaki Ohnishi and Kenji Fukumizu
"Topological data analysis for microdomain patterns of block copolymer"
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6. Ryota Shimizu, Shigeru Kobayashi, Yuki Watanabe, Yasunobu Ando, and Taro Hitosugi
"Autonomous materials synthesis by machine learning and robotics"
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7. Dmitri G. Fedorov
"Partition Analysis for Density-Functional Tight-Binding"
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"Effects of density and composition on the properties of amorphous alumina: A high-dimensional neural network potential study"
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9. S. Inoue, T. Higashino, S. Arai, R. Kumai, H. Matsui, S. Tsuzuki, S. Horiuchi, and T. Hasegawa
"Regioisomeric Control of Layered Crystallinity in Solution-Processable Organic Semiconductors"
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J. Fluor. Chem. 239, 109637 (2020)
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20. Tomohisa Miyazawa, Yusuke Tanabe, Isao Nakamura, Yu Shinke, Misao Hiza, Yoong-Kee Choe, and Tadahiro Fujitani
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Catal. Sci. Technol. 10, 7531 (2020)
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21. Tongshuai Wang, Junyoung Han, Kihyun Kim, Andreas Münchinger, Yuechen Gao, Alain Farchi, Yoong-Kee Choe, Klaus-Dieter Kreuer, Chulsung Bae, and Sangil Kim
"Suppressing vanadium crossover using sulfonated aromatic ion exchange membranes for high performance flow batteries"
Mater. Adv. 1, 2206 (2020)
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22. Akira Uedono, Kanako Shojiki, Kenjiro Uesugi, Shigefusa F. Chichibu, Shoji Ishibashi, Marcel Dickmann, Werner Egger, Christoph Hugenschmidt, and Hideto Miyake
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J. Appl. Phys. 128, 085704 (2020)
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23. Hiroya Nakata and Dmitri G. Fedorov
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Int. J. Quantum Chem. 120, e26414 (2020)
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24. Yoshihiro Kikkawa, Mayumi Nagasaki, Emiko Koyama, Seiji Tsuzuki, Thierry Fouquet, and Kazuhisa Hiratani
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Nanoscale Adv. 2, 4895 (2020)
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25. Yusuke Yasuda, Takeyoshi Masumoto, Koichi Mayumi, Masatoshi Toda, Hideaki Yokoyama, Hiroshi Morita, and Kohzo Ito
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ACS Macro Lett. 9, 1280 (2020)
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26. Yoriko Sonoda, Norimitsu Tohnai , and Yukihiro Shimoi
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ChemPlusChem 85, 1968 (2020)
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Macromolecules 53, 6163 (2020)
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29. A. K. A. Lu, T. Yayama, T. Morishita, and T. Nakanishi
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31. Shigefusa F. Chichibu, Akira Uedono, Kazunobu Kojima, Kazuto Koike, Mitsuaki Yano, Shun-ichi Gonda, and Shoji Ishibashi
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Phys. Status Solidi B 257, 2000100 (2020)
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37. Dmitri G. Fedorov
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Chem. Sci. 11, 6183 (2020)
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55. Marius Buerkle, Mickael Lozac'h, Calum McDonald, Manuel Macias-Montero, Bruno Alessi, and Davide Mariotti, Vladimir Svrcek
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Appl. Phys. Express 13, 041004 (2020)
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"Annealing Behaviours of Open Spaces in Thin Al2O3 Films Deposited on Semiconductors Studied Using Monoenergetic Positron Beams"
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"Hydrogen-Bonded Small-Molecular Crystals Yielding Strong Ferroelectric and Antiferroelectric Polarizations"
J. Phys. Soc. Jpn. 89, 051009 (2020)
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62. S. Tsuzuki, T. Nakamura, T. Morishita, W. Shinoda, S. Seki, Y. Umebayashi, K. Ueno, K. Dokko, and M. Watanabe
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Batter. Supercaps 3, 658 (2020)
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63. Shoji Ishibashi, Yuji Ikeda, Fritz Körmann, Blazej Grabowski, and Jörg Neugebauer
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Phys. Rev. Mater. 4, 023608 (2020)
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64. Alexander Heifetz, Inaki Morao, M. Madan Babu, Tim James, Michelle W. Y. Southey, Dmitri G. Fedorov, Matteo Aldeghi, Michael J. Bodkin, and Andrea Townsend-Nicholson
"Characterizing Inter-helical Interactions of G Protein-Coupled Receptors with the Fragment Molecular Orbital Method"
J. Chem. Theory Comput. 16, 2814 (2020)
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65. Shigefusa F. Chichibu, Kohei Shima, Kazunobu Kojima, Shoji Ishibashi, and Akira Uedono
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Proc. SPIE 11280, Gallium Nitride Materials and Devices XV, 112800B (2020)
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Proc. SPIE 11280, Gallium Nitride Materials and Devices XV, 112800C (2020)
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68. Atta Ul Haq, Buerkle Ernst Marius, S. Askari, C. Rocks, C.S. Ni, Svrcek Vladimir, P. Maguire, J. T. S. Irvine, D. Mariotti
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"Accurate Scoring in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods"
Quantum Mechanics in Drug Discovery, edited by A. Heifetz (Springer, 2020), pp. 143-148.
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2019
1. Akira Uedono, Werner Egger, Christoph Hugenschmidt and Shoji Ishibashi
"Effect of illumination on positron states in wide bandgap semiconductors"
AIP Conf. Proc. 2182, 050006 (2019)
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2. Akiko Kitajima, Hiroshi Ogawa, Tohru Kawamoto, Takeshi Kobayashi, Tatsuya Kawasaki, Yoshiaki Kawatsu, and Hisashi Tanaka
"Cesium Uptake Ability of a Nonwoven Fabric Supporting Iron Hexacyanoferrate Nanoparticles from Solutions of Coexisting Alkali Metal Ions"
Inorg. Chim. Acta 503, 119401 (2019)
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3. Jun Haruyama, Ken-ichi Okazaki, Yoshiyuki Morita, Hirofumi Nakamoto, Eiichiro Matsubara, Tamio Ikeshoji, and Minoru Otani
"Two-Phase Reaction Mechanism for Fluorination and Defluorination in Fluoride-Shuttle Batteries: A First-Principles Study"
ACS Appl. Mater. Interfaces 12, 428 (2019)
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4. T. Ideue, M. Hirayama, H. Taiko, T. Takahashi, M. Murase, T. Miyake, S. Murakami, T. Sasagawa and Y. Iwasa
"Signature of pressure-induced topological phase transition in non-centrosymmetric elemental Tellurium"
Proc. Natl. Acad. Sci. 116, 25530 (2019)
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5. Sachio Horiuchi, Shoji Ishibashi, Kensuke Kobayashi and Reiji Kumai
"Coexistence of normal and inverse deuterium isotope effects in a phase-transition sequence of organic ferroelectrics"
RSC Adv. 9, 39662 (2019)
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6. Hideo Doi, Kazuaki Z. Takahashi, Kenji Tagashira, Jun-ichi Fukuda, and Takeshi Aoyagi
"Machine learning-aided analysis for complex local structure of liquid crystal polymers"
Sci. Rep. 9, 16370 (2019)
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"Sliding Dynamics of Ring on Polymer in Rotaxane: a Coarse-Grained Molecular Dynamics Simulation Study"
Macromolecules 52, 3787 (2019)
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"The tetraalkylammonium-accelerated Norrish-Yang photocyclization of 2-substituted acetophenones"
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"Application of Protic Ionic Liquids to CO2 Separation in a Sulfonated Polyimide-Derived Ion Gel Membrane"
ACS Appl. Mater. 1, 1579 (2019)
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"Effect of Electrolyte Composition on Performance and Stability of Lithium-Sulfur Batteries"
Energy. Technol. 7, 1900197 (2019)
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J. Chem. Theory Comput. 15, 3008 (2019)
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Chem. Commun. 55, 3955 (2019)
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54. Yohsuke Nikawa A, Seiji Tsuzuki B, Hiroyuki Ohno, and Kyoko Fujita
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IEEE T. Magn. 55, 2101305 (2019)
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"Non-thermal Lattice Dynamics in α-Quartz Induced by Femtosecond Laser Pulses: An Ab Initio Study"
AIP Adv. 9, 025217 (2019)
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Nat. Commun. 10, 850 (2019)
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Phys. Rev. E 99, 022121 (2019)
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Chem. Commun. 55, 3327 (2019)
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J. Chem. Eng. Data 64, 433 (2019)
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"[Pd(4-R3Si-IPr)(allyl)Cl], A Family of Silyl-substituted Pd-NHC Complexes: Catalytic Systems for the Buchwald-Hartwig Amination"
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2018
1. Hiroaki Saito, Tetsuya Morishita, Taku Mizukami, Ken-ichi Nishiyama, Kazutomo Kawaguchi, and Hidemi Nagao
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"Model Development and Analysis of the Mechanical Properties of a Polyimide Using Coarse-grained Molecular Dynamics Simulation"
J. Imag. Soc. Jpn. 57, 706 (2018)
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"Rubber Elasticity of Realizable Ideal Networks"
AIP Advances 8, 125005 (2018)
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4. Wenwen Li and Yasunobu Ando
"Comparison of Different Machine-Learning Models for Prediction of Forces in Copper and Silicon Dioxide"
Phys. Chem. Chem. Phys. 20, 30006 (2018)
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5. Kaoru Dokko, Daiki Watanabe, Yosuke Ugata, Morgan L. Thomas, Seiji Tsuzuki, Wataru Shinoda, Kei Hashimoto, Kazuhide Ueno, Yasuhiro Umebayashi, and Masayoshi Watanabe
"Direct Evidence for Li Ion Hopping Conduction in Highly Concentrated Sulfolane-Based Liquid Electrolytes"
J. Phys. Chem. B 122, 10736 (2018)
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"Important descriptors and descriptor groups of Curie temperatures of rare-earth transition-metal binary alloys"
J. Phys. Soc. Jpn. 87, 113801 (2018)
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"Effect of R-site substitution and pressure on stability of RFe12: A first-principles study"
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"How To Probe the Limits of the Wiedemann-Franz Law at Nanoscale"
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2017
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"Tin-Vacancy Quantum Emitters in Diamond"
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"Detection of coherent electron dynamics in benzene and polycyclic aromatic hydrocarbons by two antiphase pulses: An ab initio study"
Appl. Phys. Lett. 111, 253301 (2017)
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"Computational modeling of carbohydrate recognition in protein complex"
AIP Conf. Proc. 1906, 030021 (2017)
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6. Yoong-Kee Choe, Eiji Tsuchida, Kazuya Tokuda, Jun Ootsuka, Yoshihiro Saito, Atsunobu Masuno, and Hiroyuki Inoue
"First-principles Molecular Dynamics Simulation Study on Electrolytes for Use in Redox Flow Battery"
AIP Conf. Proc. 1906, 030031 (2017)
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7. Chikara Sato, Masaaki Kawata, Masataka Ohashi, Mitsuru Ikeda, Masanori Koshino, Toshiko Yamazawa, Tatsuhiko Ebihara, Mari Sato, and Nassirhadjy Memtily
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Microscopy 66, i38 (2017)
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8. S. Ishibashi
"Two-component density functional study of positron-vacancy interaction in metals and semiconductors"
Acta Phys. Pol. A 132, 1602 (2017)
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9. Tien Lam Pham, Hiori Kino, Kiyoyuki Terakura, Takashi Miyake, Koji Tsuda, Ichigaku Takigawa, and Hieu Chi Dam
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Sci. Tech. Adv. Mater. 18, 756 (2017)
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10. T. Yayama, Y. Gao, S. Okada, and T. Chikyow
"Polarization modulation of nanotrenches in GaN (0001)/(000-1) by surface hydrogenation"
Jpn. J. Appl. Phys. 56, 111002 (2017)
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11. Pascal Delange, Silke Biermann, Takashi Miyake, and Leonid Pourovskii
"Crystal-field splittings in rare-earth-based hard magnets: an ab initio approach"
Phys. Rev. B 96, 155132 (2017)
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12. Shiro SEKI, Nobuyuki SERIZAWA, Katsuhito TAKEI, Yasuhiro UMEBAYASHI, Seiji TSUZUKI, and Masayoshi WATANABE
"Long-cycle-life Lithium-sulfur Batteries with Lithium Solvate Ionic Liquids"
Electrochemistry 85, 680 (2017)
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13. Koichiro Sadakane, Kenta Fujii, Seiji Tsuzuki, Hikari Watanabe, and Yasuhiro Umebayashi
"Solvation state of sodium tetraphenylborate in 3-methylpyridine and its aqueous solutions"
J. Mol. Liq. 248, 53 (2017)
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14. Christer B. Aakeröy, Saman Alavi, Paul D. Beer, Ngong Kodiah Beyeh, Lee Brammer, David L. Bryce, Timothy Clark, Simon J. Cottrell, Janet E. Del Bene, Alison J. Edwards, Catharine Esterhuysen, Tomislav Friščić, Tayur N. Guru Row, Pierre Kennepohl, Gareth O. Lloyd, Angshuman Roy Choudhury, Steve Scheiner, Scott A. Southern, Mark S. Taylor, Seiji Tsuzuki, and Ignacio Vargas-Baca
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Faraday Discuss. 203, 227 (2017)
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15. Christer B. Aakeröy, Saman Alavi, Ngong Kodiah Beyeh, Lee Brammer, Mathieu Branca, David L. Bryce, Jan-Constantin Christopherson, Timothy Clark, Simon J. Cottrell, Janet E. Del Bene, Valentina Dichiarante, Alison J. Edwards, Mate Erdelyi, Catharine Esterhuysen, Marc Fourmigué, Tomislav Friščić, Pierre Kennepohl, Anthony C. Legon, Gareth O. Lloyd, Jane S. Murray, Chantal L. Mustoe, William T. Pennington, Sergiy V. Rosokha, Angshuman Roy Choudhury, Steve Scheiner, Patrick M. J. Szell, Mark S. Taylor, and Seiji Tsuzuki
"Solid-state chemistry and applications: general discussion"
Faraday Discuss. 203, 459 (2017)
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16. Christer B. Aakeröy, Saman Alavi, Lee Brammer, David L. Bryce, Timothy Clark, Janet E. Del Bene, Alison J. Edwards, Catharine Esterhuysen, Tayur N. Guru Row, Pierre Kennepohl, Anthony C. Legon, Gareth O. Lloyd, Jane S. Murray, William T. Pennington, Peter Politzer, Kevin E. Riley, Sergiy V. Rosokha, Steve Scheiner, Seiji Tsuzuki, and Ignacio Vargas-Baca
"Computational approaches and sigma- hole interactions: general discussion"
Faraday Discuss. 203, 131 (2017)
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17. Christer B. Aakeröy, Paul D. Beer, Ngong Kodiah Beyeh, Lee Brammer, Mathieu Branca, David L. Bryce, Janet E. Del Bene, Alison J. Edwards, Mate Erdelyi, Catharine Esterhuysen, Marc Fourmigué, Pierre Kennepohl, Lucia Myongwon Lee, Marta E. G. Mosquera, Jane S. Murray, Chantal L. Mustoe, William T. Pennington, Peter Politzer, Kevin E. Riley, Sergiy V. Rosokha, Steve Scheiner, Mark S. Taylor, Seiji Tsuzuki, Ignacio Vargas-Baca, and Yijue Xu
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Faraday Discuss. 203, 347 (2017)
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18. Yoshiyuki Miyamoto, Hong Zhang, Xinlu Cheng, and Angel Rubio
"Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory"
Phys. Rev. B 96, 115451 (2017)
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19. Kazuaki Z. Takahashi, Ryuto Nishimura, Nobuyoshi Yamato, Kenji Yasuoka, and Yuichi Masubuchi
"Onset of static and dynamic universality among molecular models of polymers"
Sci. Rep. 7, 12379 (2017)
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20. Dmitri G. Fedorov and Kazuo Kitaura
"Modeling and Visualization for the Fragment Molecular Orbital Method with the Graphical User Interface FU, and Analyses of Protein-Ligand Binding"
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems, edited by Mark S. Gordon (Wiley, 2017), pp. 119-139.
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21. S. Nishihara and M. Otani
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"Many-body expansion of the Fock matrix in the fragment molecular orbital method"
J. Chem. Phys. 147, 104106 (2017)
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23. Wenwen Li, Yasunobu Ando, and Satoshi Watanabe
"Cu Diffusion in Amorphous Ta2O5 Studied with a Simplified Neural Network Potential"
J. Phys. Soc. Jpn. 86, 104004 (2017)
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24. Junji Tominaga, Yuta Saito, Kirill Mitrofanov, Nobuki Inoue, Paul Fons, Alexander V. Kolobov, Hisao Nakamura, and Noriyuki Miyata
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Adv. Funct. Mater. 27, 1702243 (2017)
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25. Zeyuan Ni, Emi Minamitani, Yasunobu Ando, and Satoshi Watanabe
"Germanene and stanene on two-dimensional substrates: Dirac cone and Z(2) invariant"
Phys. Rev. B 96, 075427 (2017)
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26. Gentoku Kido, Mikihiro Takasaki, Kimitaka Minami, Hisashi Tanaka, Hiroshi Ogawa, Tohru Kawamoto, and Kazunori Yoshino
"Analysis of Cs-adsorption behavior using a column filled with microcapsule beads of potassium copper hexacyanoferrate"
J. Nucl. Sci. Technol. 54, 1157 (2017)
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27. Akira Uedono, Taketoshi Tanaka, Norikazu Ito, Ken Nakahara, Werner Egger, Christoph Hugenschmidt, Shoji Ishibashi, and Masatomo Sumiya
"Electron capture by vacancy-type defects in carbon-doped GaN studied using monoenergetic positron beams"
Thin Solid Films 639, 78 (2017)
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28. Seiji Tsuzuki, Tadafumi Uchimaru and Taizo Ono
"Origin of attraction in p-benzoquinone complexes with benzene and p-hydroquinone"
Phys. Chem. Chem. Phys. 19, 23260 (2017)
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29. Marius Bürkle, Mickaël Lozac’h, Calum McDonald, Davide Mariotti, Koji Matsubara, and Vladimir Švrček
"Bandgap engineering in OH-functionalized silicon nanocrystals: Interplay between surface functionalization and quantum confinement"
Adv. Funct. Mater. 27, 1701898 (2017)
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30. Taro Fukazawa, Hisazumi Akai, Yosuke Harashima, and Takashi Miyake
"First-principles study of intersite magnetic couplings in NdFe12 and NdFe12X (X=B, C, N, O, F)"
J. Appl. Phys. 122, 053901 (2017)
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"Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory"
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32. Jia-He Lin, Hong Zhang, Xin-Lu Cheng, and Yoshiyuki Miyamoto
"Single-layer group IV-V and group V-IV-III-VI semiconductors: structural stability, electronic structures, optical properties, and photocatalysis"
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33. Udo Schwingenschlögl, Jiajie Zhu, Tetsuya Morishita, Michelle J. S. Spencer, Paola De Padova, Amanda Generosi, Barbara Paci, Carlo Ottaviani, Claudio Quaresima, Bruno Olivieri, Eric Salomon, Thierry Angot, Guy Le Lay, Harold J. W. Zandvliet, and L. C. Lew Yan Voon
"Elemental Two-Dimensional Materials Beyond Graphene"
Phys. Sci. Rev. 2, 20160111 (2017)
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34. Hirotaka Kitoh-Nishioka, Kai Welke, Yoshio Nishimoto, Dmitri G. Fedorov, and Stephan Irle
"Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach"
J. Phys. Chem. C 121, 17712 (2017)
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35. Jomon Mathew, Katsuya Eguchi, Yumiko Nakajima, Kazuhiko Sato, Shigeru Shimada, and Yoong-Kee Choe
"Tris(pentafluorophenyl) borane-Catalyzed Reactions of Siloxanes: A Combined Experimental and Computational Study"
Eur. J. Org. Chem. 2017, 4922 (2017)
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36. Seiji Tsuzuki, Toshihiko Mandai, Soma Suzuki, Wataru Shinoda, Takenobu Nakamura, Tetsuya Morishita, Kazuhide Ueno, Shiro Seki, Yasuhiro Umebayashi, Kaoru Dokko, and Masayoshi Watanabe
"Effect of the cation on the stability of cation-glyme complexes and their interactions with the [TFSA]- anion"
Phys. Chem. Chem. Phys. 19, 18262 (2017)
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37. Inaki Morao, Dmitri G. Fedorov, Roger Robinson, Michelle Southey, Andrea Townsend-Nicholson, Mike J. Bodkin, and Alexander Heifetz
"Rapid and Accurate Assessment of GPCR-Ligand Interactions Using the Fragment Molecular Orbital-Based Density-Functional Tight-Binding Method"
J. Comput. Chem. 38, 1987 (2017)
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"Scanning tunnelling spectroscopy of superconductivity on surfaces of LiTi2O4(111) thin films"
Nat. Commun. 8, 15975 (2017)
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39. Akira Uedono, Masayuki Imanishi, Mamoru Imade, Masashi Yoshimura, Shoji Ishibashi, Masatomo Sumiya, and Yusuke Mori
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J. Cryst. Growth 475, 261 (2017)
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40. Hisao Nakamura, Ivan Rungger, Stefano Sanvito, Nobuki Inoue, Junji Tominaga, and Yoshihiro Asai
"Resistive switching mechanism of GeTe-Sb2Te3 interfacial phase change memory and topological properties of embedded two-dimensional states"
Nanoscale 9, 9386 (2017)
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41. Dmitri G. Fedorov
"The fragment molecular orbital method: Theoretical development, implementation in GAMESS and applications"
WIREs Comput. Mol. Sci. 7, e1322 (2017)
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"Critical test of bead-spring model to resolve the scaling laws of polymer melts: a molecular dynamics study"
Mol. Simul. 43, 13 (2017)
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43. Tetsuya Morishita, Yasushige Yonezawa, and Atsushi M. Ito
"Free Energy Reconstruction from Logarithmic Mean-Force Dynamics using Multiple Nonequilibrium Trajectories"
J. Chem. Theory Comput. 13, 3106 (2017)
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44. Hiroshi Ogawa, Kimitaka Minami, Tohru Kawamoto, Ramon Kanai, Kohei Ishikawa, and Ryuichi Kamimura
"Inversion analysis on vertical radiocesium distribution in pond sediment from γ-ray count measurement"
J. Environ. Radioact. 175, 158 (2017)
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45. Kazunobu Kojima, Shinya Takashima, Masaharu Edo, Katsunori Ueno, Mitsuaki Shimizu, Tokio Takahashi, Shoji Ishibashi, Akira Uedono, and Shigefusa F. Chichibu
"Nitrogen vacancies as a common element of the green luminescence and nonradiative recombination centers in Mg-implanted GaN layers formed on a GaN substrate"
Appl. Phys. Express 10, 061002 (2017)
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46. Masato Saito, Yusuke Kobayashi, Seiji Tsuzuki, and Yoshiji Takemoto
"Electrophilic Activation of Iodonium Ylides by Halogen-Bond-Donor Catalysis for Cross-Enolate Coupling"
Angew. Chem. Int. 56, 7653 (2017)
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"Emergence of topological semimetals in gap closing in semiconductors without inversion symmetry"
Sci. Adv. 3, e1602680 (2017)
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48. Yuzuru Ujiie, Wataru Tanaka, Kyohei Hanaoka, Ryuhei Harada, Megumi Kayanuma, Mitsuo Shoji, Takeshi Murakawa, Toyokazu Ishida, Yasuteru Shigeta, and Hideyuki Hayashi
"Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations"
J. Phys. Chem. B 121, 5536 (2017)
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49. Mathew D. Brennan, Michael Breedon, Adam S. Best, Tetsuya Morishita, and Michelle J. S. Spencer
"Surface Reactions of Ethylene Carbonate and Propylene Carbonate on the Li(001) Surface"
Electrochim. Acta 243, 320 (2017)
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50. Yoshihiro Kikkawa, Seiji Tsuzuki, Kazuhiro Taguchi, Ayumi Kashiwada, and Kazuhisa Hiratani
"Odd-even effect in two dimensions induced by the bicomponent blends of isobutenyl compounds"
Phys. Chem. Chem. Phys. 19, 13579 (2017)
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51. Tithimanan Srimongkon, Marius Buerkle, Akira Nakamura, Toshiharu Enomae, Hirobumi Ushijima, and Nobuko Fukuda
"Electrical response of culture media during bacterial growth on a paper-based device"
Jpn. J. Appl. Phys. 56, 05EC04 (2017)
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52. K. Iwano, Y. Shimoi, T. Miyamoto, D. Hata, M. Sotome, N. Kida, S. Horiuchi, and H. Okamoto
"Ultrafast photoinduced electric-polarization switching in a hydrogen-bonded ferroelectric crystal"
Phys. Rev. Lett. 118, 107404 (2017)
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53. Kazuaki Z. Takahashi
"Combined use of periodic reaction field and coarse-grained molecular dynamics simulations. I. phospholipid monolayer systems"
Mol. Simul. 43, 971 (2017)
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54. Takuya Shimomura, Daisuke Kodama, Mitsuhiro Kanakubo, Seiji Tsuzuki
"Solvation Structure of Imidazolium Cation in Mixtures of [C4mim][TFSA] Ionic Liquid and Diglyme by NMR Measurements and MD Simulations"
J. Phys. Chem. B 121, 2873 (2017)
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55. Tamio Ikeshoji, Taro Uchida, Minoru Otani, and Masatoshi Osawa
"First-principles molecular dynamics simulation for electrochemical hydrogen production by 4, 4'-bipyridine molecular catalyst on silver electrode"
J. Electroanal. Chem. 800, 13 (2017)
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56. Tomomi Shimazaki, Kazuo Kitaura, Dmitri G. Fedorov, and Takahito Nakajima
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J. Chem. Phys. 146, 084109 (2017)
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57. Shoji Ishibashi, Hiori Kino, Akira Uedono, Takashi Miyake, and Kiyoyuki Terakura
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J. Phys. Conf. Ser. 791, 012023 (2017)
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58. Chuleekorn Chotsuwan, Udom Asawapirom, Yukihiro Shimoi, Haruhisa Akiyama, Aroonsri Ngamaroonchote, Thanakorn Jiemsakul, and Kanpitcha Jiramitmongkon
"Investigation of the electrochromic properties of tri-block polyaniline-polythiophene-polyaniline under visible light"
Synth. Met. 226, 80 (2017)
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59. Sachio Horiuchi, Kensuke Kobayashi, Reiji Kumai, and Shoji Ishibashi
"Proton Tautomerism for Strong Polarization Switching"
Nat. Commun. 8, 14426 (2017)
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60. Haruko Saito, Yuko Aoyanagi, Takaaki Mihara, Teruhisa Tanaka, Takeshi Higuchi, Hiroshi Morita, and Hiroshi Jinnai
"Direct three-dimensional imaging of the fracture of fiber-reinforced plastic under uniaxial extension: Effect of adhesion between fibers and matrix"
Polymer 116, 556 (2017)
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"Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level"
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62. Taiki Ito, Takeshi Shimomura, and Toshiaki Miura
"Simulation Study of the Effect of the Side-Chain Structure on the Initial Nucleation Process of Polythiophene Derivatives"
J. Phys. Chem. B 121, 1108 (2017)
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2016
1. Yoong-Kee Choe and Eiji Tsuchida
"Computational modeling study on polymer electrolyte membranes for fuel cell applications"
AIP Conf. Proc. 1790, 020008 (2016)
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2. Yosuke Harashima, Kiyoyuki Terakura, Hiori Kino, Shoji Ishibashi, and Takashi Miyake
"First-principles study on stability and magnetism of NdFe11MN for M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn"
J. Appl. Phys. 120, 203904 (2016)
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3. Yuta Toga, Munehisa Matsumoto, Seiji Miyashita, Hisazumi Akai, Shotaro Doi, Takashi Miyake, and Akimasa Sakuma
"Monte Carlo Analysis for finite temperature magnetism of Nd2Fe14B permanent magnet"
Phys. Rev. B 94, 174433 (2016)
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4. Hiroya Nakata and Dmitri G. Fedorov
"Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method"
J. Phys. Chem. A 120, 9794 (2016)
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5. Jia-He Lin, Hong Zhang, Xin-Lu Cheng, and Yoshiyuki Miyamoto
"Two-dimensional wide-band-gap nitride semiconductors: Single-layer 1T-XN2 (X = S, Se, and Te)"
Phys. Rev. B 94, 195404 (2016)
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6. Hiroshi Abe, Masami Aono, Tamiko Kiyotani, and Seiji Tsuzuki
"Polyiodides in room-temperature ionic liquids"
Phys. Chem. Chem. Phys. 18, 32337 (2016)
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7. Sato Chikara, Memtily Nassirhadjy, Masaaki Kawata, Mari Sato, Tatsuhiko Ebihara, and Toshiko Yamazawa
"Electromicroscopy of protein complex rearrangements in hydrophilic conditions and in cells and tissues"
Proceedings of the Joint meeting of the 22nd International Congress of Zoology and the 87th Meeting of Zoological Society of Japan, Okinawa, 2016
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8. Seiji Tsuzuki, Hideo Orita, and Naoki Sato
"Intermolecular Interactions of Oligothienoacenes: Do S···S Interactions Positively Contribute to Crystal Structures of Sulfur-Containing Aromatic Molecules?"
J. Chem. Phys. 145, 174503 (2016)
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9. Ryohei Hokari, Kazuma Kurihara, Naoki Takada, Junichi Matsumoto, Sohei Matsumoto, and Hiroshi Hiroshima
"Electric characterisation of fine wires formed with capillary-effect-based screen-printing"
IET Micro & Nano Letters 11, 606 (2016)
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10. Yutaro Mori, Emi Minamitani, Yasunobu Ando, Shusuke Kasamatsu, and Satoshi Watanabe
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Appl. Phys. Express 9, 115104 (2016)
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11. Tien Lam Pham, Hiori Kino, Kiyoyuki Terakura, Takashi Miyake, and Hieu Chi Dam
"Novel mixture model for the representation of potential energy surfaces"
J. Chem. Phys. 145, 154103 (2016)
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12. Takeshi Nakanishi and Tsuneya Ando
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Phys. Rev. B 94, 155401 (2016)
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Phys. Rev. B 92, 184426 (2015)
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J. Comput. Chem. 36, 2406 (2015)
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