AIST - Unit:template

2024

1. 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

2. 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, 2400060 (2024)
DOI: 10.1002/pssb.202400060

3. 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

4. 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

5. 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

6. 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

7. 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

8. 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 & 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.
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)
DOI: 10.1063/5.0134999

46. Akira Uedono, Naomichi Takahashi, Ryu Hasunuma, Yosuke Harashima, Yasuteru Shigeta, Zeyuan Ni, Hidefumi Matsui, Akira Notake, Atsushi Kubo, Tsuyoshi Moriya, Koji Michishio, Nagayasu Oshima, and Shoji Ishibashi
"Impact of Cation Vacancies on Leakage Current on TiN/ZrO₂/TiN Capacitors Studied by Positron Annihilation"
2022 International Symposium on Semiconductor Manufacturing (ISSM), Tokyo, Japan, 2022, pp. 1-4
DOI: 10.1109/ISSM55802.2022.10027133

47. Tarojiro Matsumura, Naoka Nagamura, Shotaro Akaho, Kenji Nagata, and Yasunobu Ando
"High-throughput XPS spectrum modeling with autonomous background subtraction for 3d_5/2 peak mapping of SnS"
Sci. Technol. Adv. Mater. Methods 3, 2159753 (2023)
DOI: 10.1080/27660400.2022.2159753

48. Junichi Hattori, Koichi Fukuda, Tsutomu Ikegami, and Wen Hsin Chang
"Temperature rise effects on static characteristics of complementary FETs with Si and Ge Nanosheets"
Jpn. J. Appl. Phys. 62, SC1025 (2023)
DOI: 10.35848/1347-4065/acae61

49. Alexander Kovacs, Johann Fischbacher, Harald Oezelt, Alexander Kornell, Qais Ali, Markus Gusenbauer, Masao Yano, Noritsugu Sakuma, Akihito Kinoshita, Tetsuya Shoji, Akira Kato, Yuan Hong, Stéphane Grenier, Thibaut Devillers, Nora M. Dempsey, Tetsuya Fukushima, Hisazumi Akai, Naoki Kawashima, Takashi Miyake, and Thomas Schrefl
"Physics-informed machine learning combining experiment and simulation for the design of neodymium-iron-boron permanent magnets with reduced critical-elements content"
Front. Mater. 9, 1094055 (2023)
DOI: 10.3389/fmats.2022.1094055

50. Kengo Nishio
"Cluster classification by chemi-topology"
Comput. Phys. Commun. 286, 108659 (2023)
DOI: 10.1016/j.cpc.2023.108659

51. Masashige Shiga, Tetsuya Morishita, and Masao Sorai
"Interfacial tension of carbon dioxide - water under conditions of CO₂ geological storage and enhanced geothermal systems: A molecular dynamics study on the effect of temperature"
Fuel 337, 127219 (2023)
DOI: 10.1016/j.fuel.2022.127219

52. Taro Fukazawa and Takashi Miyake
"Pareto Front Analysis and Multi-objective Bayesian Optimization for (R,Z)(Fe,Co,Ti)₁₂ (R = Y, Nd, Sm; Z = Zr, Dy)"
J. Phys. Soc. Jpn. 92, 014801 (2023)
DOI: 10.7566/JPSJ.92.014801

53. Megumi Kayanuma
"Theoretical Study of Atom-Transfer Radical Addition Reactions between Perfluoroalkyl Iodides and Styrene Using a Copper Photoredox Catalyst"
J. Phys. Chem. A 127, 153 (2023)
DOI: 10.1021/acs.jpca.2c07519

54. Kazuaki Z. Takahashi
"Molecular cluster analysis using local order parameters selected by machine learning"
Phys. Chem. Chem. Phys. 25, 658 (2023)
DOI: 10.1039/D2CP03696G

55. Wang Chenyu, Toshio Endo, Takahiro Hirofuchi, and Tsutomu Ikegami
"Speed-Up Single Shot Detector on GPU with CUDA"
Lee, R. (eds) Software Engineering, Artificial Intelligence, Networking and Parallel/Distributed Computing. SNPD 2022. Studies in Computational Intelligence, vol 1074. Springer, Cham, pp. 89-106.
DOI: 10.1007/978-3-031-19604-1_7

56. Ryo Yokoyama, Masahiro Kondo, Shunichi Suzuki, and Koji Okamoto
"Simulating melt spreading into shallow water using moving particle hydrodynamics with turbulence model"
Comp. Part. Mech. 10, 677 (2023)
DOI: 10.1007/s40571-022-00520-7

57. Yuta Hashiguchi, Isao Nakamura, Tetsuo Honma, Toshiyuki Matsushita, Haruno Murayama, Makoto Tokunaga, Yoong-Kee Choe, and Tadahiro Fujitani
"Effects of the Pt Shell Thickness on the Oxygen Reduction Reaction on a Well-Defined Pd@Pt Core-Shell Model Surface"
Chem. Phys. Chem. 24, e202200389 (2023)
DOI: 10.1002/cphc.202200389

2022

1. Hiroki Aikawa, Toshio Endo, Tomoya Sachi, Takahiro Hirofuchi, and Tsutomu Ikegami
"Stencil computation with boundary conditions by Halide DSL on CPU and GPU"
Proceedings of ISPA 2022, pp.870-877
DOI: 10.1109/ISPA-BDCloud-SocialCom-SustainCom57177.2022.00116

2. Dmitri G. Fedorov
"Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method"
J. Chem. Phys. 157, 231001 (2022)
DOI: 10.1063/5.0131256

3. Ken Takahashi, Hiroshi Nakano, and Hirofumi Sato
"Accelerated constant-voltage quantum mechanical/molecular mechanical method for molecular systems at electrochemical interfaces"
J. Chem. Phys. 157, 234107 (2022)
DOI: 10.1063/5.0128358

4. J. Okada, J. Hattori, K. Fukuda, T. Ikegami, and N. Mori
"Modeling of Band-to-band Tunneling in Ultra-thin GaSb and InAs Gate-all-around Nanowire Tunnel FETs"
Workshop on innovative nanoscale devices and systems, Book of Abstracts, pp.27-28
DOI: N/A

5. Hideo Doi, Kazuaki Z. Takahashi, Haruka Yasuoka, Jun-ichi Fukuda, and Takeshi Aoyagi
"Regression analysis for predicting the elasticity of liquid crystal elastomers"
Sci. Rep. 12, 19788 (2022)
DOI: 10.1038/s41598-022-23897-0

6. Yuki Tsujikawa, Masafumi Horio, Xiaoni Zhang, Tomoaki Senoo, Takeru Nakashima, Yasunobu Ando, Taisuke Ozaki, Izumi Mochizuki, Ken Wada, Toshio Hyodo, Takushi Iimori, Fumio Komori, Takahiro Kondo, and Iwao Matsuda
"Structural and electronic evidence of boron atomic chains"
Phys. Rev. B 106, 205406 (2022)
DOI: 10.1103/PhysRevB.106.205406

7. F. Takano, M. Hiratsuka, T. Aoyagi, and K. Z. Takahashi
"Local order parameter that distinguishes crystalline and amorphous portions in polymer crystal lamellae"
J. Chem. Phys. 157, 174507 (2022)
DOI: 10.1063/5.0121669

8. Yasunobu Ando, Xiaoni Zhang, Yuki Tsujikawa, Yusuke Sato, Masafumi Horio, Jun Haruyama, Osamu Sugino, Takahiro Kondo, and Iwao Matsuda
"Homotopic analysis of quantum states in two-dimensional polymorphs by a herringbone lattice model"
Phys. Rev. B 106, 195106 (2022)
DOI: 10.1103/PhysRevB.106.195106

9. Yuta Hori, Honami Nakamura, Takahide Sakawa, Natsuki Watanabe, Megumi Kayanuma, Mitsuo Shoji, Masayuki Umemura, and Yasuteru Shigeta
"Theoretical Investigation into a Possibility of Formation of Propylene Oxide Homochirality in Space"
Astrobiology 22, 1330 (2022)
DOI: 10.1089/ast.2022.0005

10. Akira Uedono, Naomichi Takahashi, Ryu Hasunuma, Yosuke Harashima, Yasuteru Shigeta, Zeyuan Ni, Hidefumi Matsui, Akira Notake, Atsushi Kubo, Tsuyoshi Moriya, Koji Michishio, Nagayasu Oshima, and Shoji Ishibashi
"Vacancy-type defects in TiN/ZrO₂/TiN capacitors probed by monoenergetic positron beams"
Thin Solid Films 762, 139557 (2022)
DOI: 10.1016/j.tsf.2022.139557

11. Ryo Yokoyama, Masahiro Kondo, Shunichi Suzuki, Michael Johnson, Shuichiro Miwa, Marco Pellegrini, Arthur Denoix, Viviane Bouyer, Christophe Journeau, and Koji Okamoto
"A Lagrangian approach to ex-vessel corium spreading over ceramic and concrete substrates using moving particle hydrodynamics"
Nucl. Eng. Des. 399, 112029 (2022)
DOI: 10.1016/j.nucengdes.2022.112029

12. L. Y. Li, K. Shima, M. Yamanaka, T. Egawa, T. Takeuchi, M. Miyoshi, S. Ishibashi, A. Uedono, and S. F. Chichibu
"Room-temperature nonradiative recombination lifetimes in c-plane Al_1-xIn_xN epilayers nearly and modestly lattice-matched to GaN (0.11 ≤ x ≤ 0.21)"
J. Appl. Phys. 132, 163102 (2022)
DOI: 10.1063/5.0106540

13. Megumi Kayanuma, Yu Shinke, Tomohisa Miyazawa, Tadahiro Fujitani, and Yoong-Kee Choe
"Theoretical study of the side reactions of ethanol-to-butadiene conversion on MgO catalyst: formation of diethyl ether, ethyl acetal, 1,3-butanediol, methyl ethyl ketone, n-butanol, butanal, and acetone"
Theor. Chem. Acc. 141, 63 (2022)
DOI: 10.1007/s00214-022-02927-0

14. Junichi Hattori, Koichi Fukuda, Tsutomu Ikegami, Wen Hsin Chang
"Temperature Effects on Static Characteristics of Complementary Field-Effect Transistors with Si and Ge Nanosheets"
Extended Abstract of the 2022 Int'l Conf. on Solid State Devices and Materials, pp.497-498
DOI: N/A

15. Shota Iizuka, Kimihiko Kato, Atsushi Yagishita, Hidehiro Asai, Tetsuya Ueda, Hiroshi Oka, Junichi Hattori, Tsutomu Ikegami, Koichi Fukuda, Takahiro Mori
"High-speed and low-variability operation of one-dimensional silicon-spin-qubit array employing buried nanomagnets"
Extended Abstract of the 2022 Int'l Conf. on Solid State Devices and Materials, pp.179-180
DOI: N/A

16. Duong-Nguyen Nguyen, Hiori Kino, Takashi Miyake, and Hieu-Chi Dam
"Explainable active learning in investigating structure-stability of SmFe_12-α-βX_αY_β structures X, Y= {Mo, Zn, Co, Cu, Ti, Al, Ga}"
MRS Bulletin (2022)
DOI: 10.1557/s43577-022-00372-9

17. Stefania Monteleone, Dmitri G. Fedorov, Andrea Townsend-Nicholson, Michelle Southey, Michael Bodkin, and Alexander Heifetz
"Hotspot Identification and Drug Design of Protein-Protein Interaction Modulators Using the Fragment Molecular Orbital Method"
J. Chem. Inf. Model. 62, 3784 (2022)
DOI: 10.1021/acs.jcim.2c00457

18. Tetsuya Morishita, Megumi Kayanuma, Takenobu Nakamura, and Tomohisa Kato
"Cooperative Reaction of Hydrogen Networked Water Molecules at the SiC-H₂O₂ Solution Interface: Microscopic Insights from Ab Initio Molecular Dynamics"
J. Phys. Chem. C 126, 12441 (2022)
DOI: 10.1021/acs.jpcc.2c02464

19. Xiaoni Zhang, Yuki Tsujikawa, Ikuma Tateishi, Masahito Niibe, Tetsuya Wada, Masafumi Horio, Miwa Hikichi, Yasunobu Ando, Kunio Yubuta, Takahiro Kondo, and Iwao Matsuda
"Electronic Topological Transition of 2D Boron by the Ion Exchange Reaction"
J. Phys.S Chem. C 126, 12802 (2022)
DOI: 10.1021/acs.jpcc.2c02431

20. Hiroki Katow, Ryosuke Akashi, Yoshiyuki Miyamoto, and Shinji Tsuneyuki
"First Principles Study of the Optical Dipole Trap for Two-Dimensional Excitons in Graphane"
Phys. Rev. Lett. 129, 047401 (2022)
DOI: 10.1103/PhysRevLett.129.047401

21. Bhupesh Bishnoi, Marius Buerkle and Hisao Nakamura
"Multi-scale electronics transport properties in non-ideal CVD graphene sheet"
Sci. Rep. 12, 11214 (2022)
DOI: 10.1038/s41598-022-15098-6

22. Yukihiro Shimoi, Seiji Tsuzuki, Reiji Kumai, Masato Sotome and Sachio Horiuchi
"Competing Ferroelectric Polarization: Hydroxyl Flip-Flop versus Proton-Transfer Mechanisms"
J. Mater. Chem. C 10, 10099 (2022)
DOI: 10.1039/d2tc00233g

23. Hiroshi Morita, Satoshi Yoda, Takumi Ono, Kouhei Tazumi, and Takeshi Furuya
"Analysis of nanocellular foaming with nucleating agents based on coarse-grained molecular dynamics simulations"
Polymer 254, 125059 (2022)
DOI: 10.1016/j.polymer.2022.125059

24. Kengo Nishio
"Vorotis: Software for Voronoi tessellation analysis using the polyhedron code"
Comput. Phys. Commun. 278, 108418 (2022)
DOI: 10.1016/j.cpc.2022.108418

25. Megumi Kayanuma
"Photosubstitution reaction of a bidentate ligand in a Ru(II) complex in aqueous solution"
Comput. Theor. Chem. 1213, 113745 (2022)
DOI: 10.1016/j.comptc.2022.113745

26. Akira Uedono, Hideki Sakurai, Jun Uzuhashi, Tetsuo Narita, Kacper Sierakowski, Shoji Ishibashi, Shigefusa F. Chichibu, Michal Bockowski, Jun Suda, Tadakatsu Ohkubo, Nobuyuki Ikarashi, Kazuhiro Hono, and Tetsu Kachi
"Effect of Ultra-High-Pressure Annealing on Defect Reactions in Ion-Implanted GaN Studied by Positron Annihilation"
Phys. Status Solidi B 259, 2200183 (2022)
DOI: Article: 10.1002/pssb.202200183
DOI: Cover: 10.1002/pssb.202270028

27. Ippei Obayashi, Takenobu Nakamura, and Yasuaki Hiraoka
"Persistent Homology Analysis for Materials Research and Persistent Homology Software: HomCloud"
J. Phys. Soc. Jpn. 91, 091013 (2022)
DOI: 10.7566/JPSJ.91.091013

28. Shigeru Shimada, Shuang-Feng Yin and Yoong-Kee Choe
"Synthesis, structure and properties of trivalent and pentavalent tricarbabismatranes"
Chem. Commun. 58, 6614-6617 (2022)
DOI: 10.1039/D2CC00751G

29. Ryo Nakayama,Ryota Shimizu,Taishi Haga,Takefumi Kimura,Yasunobu Ando,Shigeru Kobayashi,Nobuaki Yasuo,Masakazu Sekijima, and Taro Hitosugi
"Tuning of Bayesian optimization for materials synthesis: simulation of the one-dimensional case"
Sci. Technol. Adv. Mater. Meth 2, 119 (2022)
DOI: 10.1080/27660400.2022.2066489

30. Taro Fukazawa, Yosuke Harashima, and Takashi Miyake
"First-principles study on the stability of (R, Zr)(Fe, Co, Ti)₁₂ against 2-17 and unary phases (R = Y, Nd, Sm)"
Phys. Rev. Mater. 6, 54404 (2022)
DOI: 10.1103/PhysRevMaterials.6.054404

31. Dmitri G. Fedorov
"Polarization energies in the fragment molecular orbital method"
J. Comput. Chem. 43, 1094 (2022)
DOI: 10.1002/jcc.26869

32. H. Yasuoka, K. Z. Takahashi, and T. Aoyagi
"Trade-off effect between the stress and strain range in the soft elasticity of liquid crystalline elastomers"
Polym. J. 54, 1017 (2022)
DOI: 10.1038/s41428-022-00641-z

33. Tomoki Yamashita, Hiori Kino, Koji Tsuda, Takashi Miyake and Tamio Oguchi
"Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction"
Sci. Technol. Adv. Mater. Meth. 2, 67 (2022)
DOI: 10.1080/27660400.2022.2055987

34. P. Tozman, T. Fukazawa, D. Ogawa, H. Sepehri-Amin, A. Bolyachkin, T. Miyake, S. Hirosawa, K. Hono, and Y. K. Takahashi
"Peculiar behavior of V on the Curie temperature and anisotropy field of SmFe_12-xV_x compounds"
Acta Mater. 232, 117928 (2022)
DOI: 10.1016/j.actamat.2022.117928

35. Arpita Varadwaj and Takashi Miyake
"Geometrical-, Electronic- and Optical Properties of Vanadium Dioxide: A Theoretical Perspective from Meta-GGA SCAN"
ChemistrySelect 7, e202200171 (2022)
DOI: 10.1002/slct.202200171

36. Shin-ichi Kuroda, Hisaaki Tanaka, and Yukihiro Shimoi
"Microscopic observation of efficient intergrain charge transport processes in organic transistors of semicrystalline poly(3-hexylthiophene)"
Appl. Phys. Express 15, 041004 (2022)
DOI: 10.35848/1882-0786/ac5d79

37. Taiji Nakamura and Dmitri G. Fedorov
"The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalization"
Phys. Chem. Chem. Phys. 24, 7739 (2022)
DOI: 10.1039/d1cp05851g

38. Satoshi Hagiwara, Yasunobu Ando, Yuta Goto, Susumu Shinoki, and Minoru Otani
"Electronic, adsorption, and hydration structures of water-contained Na-montmorillonite and Na-beidellite through the first-principles method combined with the classical solution theory"
Phys. Rev. Mater. 6, 025001 (2022)
DOI: 10.1103/PhysRevMaterials.6.025001

39. Takeshi Aoyagi
"Optimization of the elastic properties of block copolymers using coarse-grained simulation and an artificial neural network"
Comput. Mater. Sci. 207, 111286 (2022)
DOI: 10.1016/j.commatsci.2022.111286

40. T. Shimada, N. Takenaka, Y. Ando, M. Otani, M. Okubo, and A. Yamada
"Relationship between Electric Double-Layer Structure of MXene Electrode and Its Surface Functional Groups"
Chem. Mater. 34, 2069 (2022)
DOI: 10.1021/acs.chemmater.1c03328

41. D. Ogawa, T. Fukazawa, S. Li, T. Ueno, S. Sakai, T. Mitsui, T. Miyake, S. Okamoto, S. Hirosawa, and Y. K. Takahashi
"Temperature dependence of site-resolved Fe magnetic moments in ThMn₁₂-type Sm(Fe_1-xCo_x)₁₂ compounds studied via synchrotron Mössbauer spectroscopy"
J. Magn. Magn. Mater. 552, 169188 (2022)
DOI: 10.1016/j.jmmm.2022.169188

42. Takeshi Aoyagi
"Coarse-grained molecular dynamics study of elasticity of block copolymers with cubic symmetrical morphology"
Polymer 243, 124624 (2022)
DOI: 10.1016/j.polymer.2022.124624

43. Dmitri G. Fedorov and Taiji Nakamura
"Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method"
J. Phys. Chem. Lett. 13, 1596 (2022)
DOI: 10.1021/acs.jpclett.2c00040

44. Taiji Nakamura, Tomoko Yokaichiya, and Dmitri G. Fedorov
"Analysis of Guest Adsorption on Crystal Surfaces Based on the Fragment Molecular Orbital Method"
J. Phys. Chem. A 126, 957 (2022)
DOI: 10.1021/acs.jpca.1c10229

45. Hideo Doi, Kazuaki Z. Takahashi, and Takeshi Aoyagi
"Screening toward the Development of Fingerprints of Atomic Environments Using Bond-Orientational Order Parameters"
ACS Omega 7, 4606 (2022)
DOI: 10.1021/acsomega.1c06587

46. Megumi Kayanuma, Tomohisa Kato, and Tetsuya Morishita
"Reaction Mechanisms of the Initial Steps for the Oxidation of (0001) C and (0001) Si Faces of SiC with OH Radicals"
Surf. Sci. 719, 122031 (2022)
DOI: 10.1016/j.susc.2022.122031

47. Sachio Horiuchi, Shoji Ishibashi, and Yoshinori Tokura
"Hydrogen-bonded organic molecular ferroelectrics/antiferroelectrics"
Organic Ferroelectric Materials and Applications, Woodhead Publishing Series in Electronic and Optical Materials, edited by K. Asadi (Woodhead Publishing, 2022), pp. 47-84.
DOI: 10.1016/B978-0-12-821551-7.00013-0

48. Sachio Horiuchi, Shoji Ishibashi, and Yoshinori Tokura
"Ferroelectric charge-transfer complexes"
Organic Ferroelectric Materials and Applications, Woodhead Publishing Series in Electronic and Optical Materials, edited by K. Asadi (Woodhead Publishing, 2022), pp. 7-46.
DOI: 10.1016/B978-0-12-821551-7.00007-5

49. Vladimir Mironov, Irina A. Shchugoreva, Polina V. Artyushenko, Dmitry Morozov, Nicola Borbone, Giorgia Oliviero, Tatiana N. Zamay, Roman V. Moryachkov, Olga S. Kolovskaya, Kirill A. Lukyanenko, Yanling Song, Iuliia A. Merkuleva, Vladimir N. Zabluda, Georgy Peters, Lyudmila S. Koroleva, Dmitry V. Veprintsev, Yury E. Glazyrin, Ekaterina A. Volosnikova, Svetlana V. Belenkaya, Tatiana I. Esina, Anastasiya A. Isaeva, Valentina S. Nesmeyanova, Daniil V. Shanshin, Anna N. Berlina, Nadezhda S. Komova, Valery A. Svetlichnyi, Vladimir N. Silnikov, Dmitriy N. Shcherbakov, Galina S. Zamay, Sergey S. Zamay, Tatyana Smolyarova, Elena P. Tikhonova, Kelvin H.-C. Chen, U-Ser Jeng, Gerolama Condorelli, Vittorio de Franciscis, Gerrit Groenhof, Chaoyong Yang, Alexander A. Moskovsky, Dmitri G. Fedorov, Felix N. Tomilin, Weihong Tan, Yuri Alexeev, Maxim V. Berezovski, Anna S. Kichkailo
"Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers"
Eur. J. Chem. 28, e202104481 (2022)
DOI: 10.1002/chem.202104481

50. Hiroto Ozaki and Takeshi Aoyagi
"Prediction of steady flows passing fixed cylinders using deep learning"
Sci. Rep. 12, 447 (2022)
DOI: 10.1038/s41598-021-03651-8

51. Christian Friedl, Dmitri G. Fedorov, and Thomas Renger
"Towards a quantitative description of excitonic couplings in photosynthetic pigment-protein complexes: quantum chemistry driven multiscale approaches"
Phys. Chem. Chem. Phys. 24, 5014 (2022)
DOI: 10.1039/d1cp03566e

52. Daniel Hedman, Ana C. Feltrin, Yoshiyuki Miyamoto, and Farid Akhtar
"Ab initio aided design of novel Quaternary, Quinary and Senary High-Entropy Borocarbides"
J. Mater. Sci. 57, 422 (2022)
DOI: 10.1007/s10853-021-06600-y

53. Taro Fukazawa, Hisazumi Akai, Yosuke Harashima, and Takashi Miyake
"First-principles investigation of Nd(Fe,M)₁₂ (M = K-Br) and Nd(Fe,Cr,Co,Ni,Ge,As)₁₂: Possible enhancers of Curie temperature for NdFe₁₂ magnetic compounds"
Acta Mater. 226, 117597 (2022)
DOI: 10.1016/j.actamat.2021.117597

54. Masafuyu Matsui and Hisao Nakamura
"Plasmon Resonance and Enhanced Near-Field of Anisotropic Nanoparticle Systems: Unified Analysis by Factorization of Light-Excited Dipole Distribution"
Phys. Chem. Chem. Phys. 24, 2614 (2022)
DOI: 10.1039/d1cp05304c

55. Kengo Nishio and Anh Khoa Augustin Lu
"Can every substance exist as an amorphous solid?"
J. Non-Cryst. Solids 576, 121254 (2022)
DOI: 10.1016/j.jnoncrysol.2021.121254

56. Hyun Chung, Dae Woong Kim, Woo Jin Cho, Heung Nam Han, Yuji Ikeda, Shoji Ishibashi, Fritz Körmann, and Seok Su Sohn
"Effect of solid-solution strengthening on deformation mechanisms and strain hardening in medium-entropy V_1-xCr_xCoNi alloys"
J. Mater. Sci. Technol. 108, 270 (2022)
DOI: 10.1016/j.jmst.2021.07.042

57. Masahiro Kondo, Takahiro Fujiwara, Issei Masaie, and Junichi Matsumoto
"A physically consistent particle method for high-viscous free-surface flow calculation"
Comput. Part. Mech. 9, 265 (2022)
DOI: 10.1007/s40571-021-00408-y

2021

1. Mitsuhiro Okada, Naoka Nagamura, Tarojiro Matsumura, Yasunobu Ando, Anh Khoa Augustin Lu, Naoya Okada, Wen-Hsin Chang, Takeshi Nakanishi, Tetsuo Shimizu, Toshitaka Kubo, Toshifumi Irisawa, and Takatoshi Yamada
"Growth of MoS₂-Nb-doped MoS₂ lateral homojunctions: a monolayer p-n diode by substitutional doping"
APL Mater. 9, 121115 (2021)
DOI: 10.1063/5.0070333

2. T. Matsumura, Y. Kuwayama, K. Ueki, T. Kuwatani, Y. Ando, K. Nagata, S. Ito, and H. Nagao
"Bayesian Modeling of the Equation of State for Liquid Iron in Earth's Outer Core"
J. Geophys. Res. Solid Earth 126, e2021JB023062 (2021)
DOI: 10.1029/2021JB023062

3. Fumiaki Kuroda, Taro Fukazawa, and Takashi Miyake
"Ordered and disordered phases in CaCu₅-type derived structures: Dumbbell cluster modeling with first-principles calculations"
Phys. Rev. Mater. 5, 124405 (2021)
DOI: 10.1103/PhysRevMaterials.5.124405

4. Ryu Yukawa, Masaki Kobayashi, Daisuke Shiga, Kohei Yoshimatsu, Shoji Ishibashi, Makoto Minohara, Miho Kitamura, Koji Horiba, Andres Santander-Syro, Hiroshi Kumigashira
"Resonant tunneling driven metal-insulator transition in double quantum-well structures of strongly correlated oxide"
Nat. Commun. 12, 7070 (2021)
DOI: 10.1038/s41467-021-27327-z

5. M. Shiga, T. Morishita, M. Aichi, and M. Sorai
"Effect of Surface Coverage of Water Molecules on Methane Adsorption on Muscovite and Pyrophyllite: Molecular Dynamics Study"
Energy Fuels 35, 19986 (2021)
DOI: 10.1021/acs.energyfuels.1c02697

6. T. Yayama, A. K. A. Lu, T. Morishita, and T. Nakanishi
"First principles study of two-dimensional gallium-nitrides on van der Waals Epitaxial Substrate"
Appl. Phys. Lett. 119, 203101 (2021)
DOI: 10.1063/5.0068939

7. Katsuhiko Takeuchi, Ming-Yu Chen, Hao-Yu Yuan, Hiroki Koizumi, Kazuhiro Matsumoto, Norihisa Fukaya, Yoong-Kee Choe, Shinji Shigeyasu, Seiji Matsumoto, Satoshi Hamura, and Jun-Chul Choi
"N-Aryl and N-Alkyl Carbamates from 1 Atmosphere of CO₂"
Chem. Eur. J. 27, 18066 (2021)
DOI: 10.1002/chem.202103587

8. S. Kohara, M. Shiga, Y. Onodera, H. Masai, A. Hirata, M. Murakami, T. Morishita, K. Kimura, and K. Hayashi
"Relationship between diffraction peak, network topology, and amorphous-forming ability in silicon and silica"
Sci. Rep. 11, 22180 (2021)
DOI: 10.1038/s41598-021-00965-5

9. K. Shima, R. Tanaka, S. Takashima, K. Ueno, M. Edo, K. Kojima, A. Uedono, S. Ishibashi, and S. F. Chichibu
"Improved minority carrier lifetime in p-type GaN segments prepared by vacancy-guided redistribution of Mg"
Appl. Phys. Lett. 119, 182106 (2021)
DOI: 10.1063/5.0066347

10. Hideo Doi, Kazuaki Z. Takahashi, Takeshi Aoyagi
"Mining of Effective Local Order Parameters to Classify Ice Polymorphs"
J. Phys. Chem. A 125, 9518 (2021)
DOI: 10.1021/acs.jpca.1c06685

11. Akira Uedono, Ryo Tanaka, Shinya Takashima, Katsunori Ueno, Masaharu Edo, Kohei Shima, Kazunobu Kojima, Shigefusa F. Chichibu, and Shoji Ishibashi
"Dopant activation process in Mg-implanted GaN studied by monoenergetic positron beam"
Sci. Rep. 11, 20660 (2021)
DOI: 10.1038/s41598-021-00102-2

12. S. Horiuchi and S. Ishibashi
"Large Polarization and Record-High Performance of Energy-Storage Induced by a Phase Change in Organic Molecular Crystals"
Chem. Sci. 12, 14198 (2021)
DOI: 10.1039/D1SC02729H

13. Tetsuya Morishita
"Time-dependent principal component analysis: A unified approach to high-dimensional data reduction using adiabatic dynamics"
J. Chem. Phys. 155, 134114 (2021)
DOI: 10.1063/5.0061874

14. Kengo Nishio, Takehide Miyazaki, and Mitsuaki Shimizu
"GaN/SiO₂ interface that does not create states within the band gap: A theoretical prediction"
Phys. Rev. Mater. 5, 104601 (2021)
DOI: 10.1103/PhysRevMaterials.5.104601

15. Megumi Kayanuma, Yoong-Kee Choe, Takayuki Hagiwara, Naoto Kameda, and Yukihiro Shimoi
"Theoretical Study of the Mechanism for the Reaction of Trimethylaluminum with Ozone"
ACS Omega 6, 26282 (2021)
DOI: 10.1021/acsomega.1c03326

16. Yuto Seo, Wahyu S Putro, Miftah Faried, Vladimir Ya Lee, Tomoteru Mizusaki, Yukio Takagi, Yoong-Kee Choe, Kazuhiro Matsumoto, Jun-Chul Choi, and Norihisa Fukaya
"[Pd(4-R₃Si-IPr)(allyl) Cl]/K₂CO₃/EtOH: A highly effective catalytic system for the Suzuki-Miyaura cross-coupling reaction"
J. Organomet. Chem. 954-955, 122096 (2021)
DOI: 10.1016/j.jorganchem.2021.122096

17. Shoji Ishibashi, Sachio Horiuchi, and Reiji Kumai
"Hydrogen-bonded single-component organic ferroelectrics revisited by van der Waals density-functional theory calculations"
Phys. Rev. Mater. 5, 094409 (2021)
DOI: 10.1103/PhysRevMaterials.5.094409

18. Toshiaki Miura, Yukihiro Shimoi, Koichi Hasegawa, Kiyoka Takagi, Noriko Yamazaki, Takeo Matsuki, Yoshihisa Harada, and Masataka Ohkubo
"Simulation Study of the Effects of Interfacial Bonds on Adhesion and Fracture Behavior of Epoxy Resin Layers"
J. Phys. Chem. B 125, 11044 (2021)
DOI: 10.1021/acs.jpcb.1c04291

19. S. Horiuchi, R. Kumai, and S. Ishibashi
"Single-component organic molecular ferroelectrics based on disk- or wheel-like rotation"
J. Mater. Chem. C 9, 13739 (2021)
DOI: 10.1039/D1TC03117A

20. Takashi Miyake, Yosuke Harashima, Taro Fukazawa, and Hisazumi Akai
"Understanding and optimization of hard magnetic compounds from first principles"
Sci. Tech. Adv. Mater. 22, 543 (2021)
DOI: 10.1080/14686996.2021.1935314

21. Peng Wang, Takashi Taniguchi, Yoshiyuki Miyamoto, Mutsuko Hatano, and Takayuki Iwasaki
"Low Temperature Spectroscopic Investigation of Lead-Vacancy Centers in Diamond Fabricated by High-Pressure and High-Temperature Treatment"
ACS Photonics 8, 2947 (2021)
DOI: 10.1021/acsphotonics.1c00840

22. Akiko Kobayashi, Biao Zhou, Rina Takagi, Kazuya Miyagawa, Shoji Ishibashi, Akito Kobayashi, Taiki Kawamura, Eiji Nishibori, and Kazushi Kanoda
"Single-Component Molecular Conductors — Multi-Orbital Correlated π-d Electron Systems"
Bull. Chem. Soc. Jpn. 94, 2540 (2021)
DOI: 10.1246/bcsj.20210230

23. Kazuaki Z. Takahashi, Takeshi Aoyagi, and Jun-ichi Fukuda
"Multistep nucleation of anisotropic molecules"
Nat. Commun. 12, 5278 (2021)
DOI: 10.1038/s41467-021-25586-4

24. Seiji Miyashita, Masamichi Nishino, Yuta Toga, Taichi Hinokihara, Ismail Enes Uysal, Takashi Miyake, Hisazumi Akai, Satoshi Hirosawa and Akimasa Sakuma
"Atomistic theory of thermally-activated magnetization processes in NdFeB permanent magnets"
Sci. Tech. Adv. Mater. 22, 658 (2021).
DOI: 10.1080/14686996.2021.1942197

25. Taiji Nakamura, Tomoko Yokaichiya, and Dmitri G. Fedorov
"Quantum-Mechanical Structure Optimization of Protein Crystals and Analysis of Interactions in Periodic Systems"
J. Phys. Chem. Lett. 12, 8757 (2021)
DOI: 10.1021/acs.jpclett.1c02510

26. Dmitry Morozov, Vladimir Mironov, Roman V. Moryachkov, Irina A. Shchugoreva, Polina V. Artyushenko, Galina S. Zamay, Olga S. Kolovskaya, Tatiana N. Zamay, Alexey V. Krat, Dmitry S. Molodenskiy, Vladimir N. Zabluda, Dmitry V. Veprintsev, Alexey E. Sokolov, Ruslan A. Zukov, Maxim V. Berezovski, Felix N. Tomilin, Dmitri G. Fedorov, Yuri Alexeev, and Anna S. Kichkailo
"The role of SAXS and molecular simulations in 3D structure elucidation of a DNA aptamer against lung cancer"
Mol. Ther. Nucl. Acids 25, 316 (2021)
DOI: 10.1016/j.omtn.2021.07.015

27. L. Y. Li, K. Shima, M. Yamanaka, K. Kojima, T. Egawa, A. Uedono, S. Ishibashi, T. Takeuchi, M. Miyoshi, and S. F. Chichibu
"Reduced nonradiative recombination rates in c-plane Al_0.83In_0.17N films grown on a nearly lattice-matched GaN substrate by metalorganic vapor phase epitaxy"
Appl. Phys. Lett. 119, 091105 (2021)
DOI: 10.1063/5.0066263

28. Takashi Honda, Shun Muroga, Hideaki Nakajima, Taiyo Shimizu, Kazufumi Kobashi, Hiroshi Morita, Toshiya Okazaki & Kenji Hata
"Virtual experimentations by deep learning on tangible materials"
Communications Materials 2, 88 (2021)
DOI: 10.1038/s43246-021-00195-2

29. Masahiro Kondo and Junichi Matsumoto
"Surface tension and wettability calculation using density gradient potential in a physically consistent particle method"
Comput. Methods in Appl. Mech. Eng. 385, 114072 (2021)
DOI: 10.1016/j.cma.2021.114072

30. Yuri Saeki, Megumi Kayanuma, Aki Nitta, Yasuteru Shigeta, Izuru Kawamura, Tetsuya Nakagawa, Takashi Ubukata, and Yasushi Yokoyama
"On-Demand Chirality Transfer of Human Serum Albumin to Bis(thiophen-2-yl)hexafluorocyclopentenes through Their Photochromic Ring Closure"
J. Org. Chem. 86, 12549 (2021)
DOI: 10.1021/acs.joc.1c00849

31. T. Matsumura, N. Nagamura, S. Akaho, K. Nagata, and Y. Ando
"Spectrum Adapted Expectation-Conditional Maximization Algorithm for Extending High-Throughput Peak Separation Method in XPS Analysis"
STAM-Methods 1, 45 (2021)
DOI: 10.1080/27660400.2021.1899449

32. Dmitri G. Fedorov
"Electron density from the fragment molecular orbital method combined with density-functional tight-binding"
Chem. Phys. Lett. 780, 138900 (2021)
DOI: 10.1016/j.cplett.2021.138900

33. Minh-Quyet Ha, Duong-Nguyen Nguyen, Viet-Cuong Nguyen, Takahiro Nagata, Toyohiro Chikyow, Hiori Kino, Takashi Miyake, Thierry Denœux, Van-Nam Huynh, and Hieu-Chi Dam
"Evidence-based recommender system for high-entropy alloys"
Nat. Comput. Sci. 1, 470 (2021)
DOI: 10.1038/s43588-021-00097-w

34. Yoshiyuki Miyamoto
"Direct treatment of interaction between laser-field and electrons for simulating laser processing of metals"
Sci. Rep. 11, 14626 (2021)
DOI: 10.1038/s41598-021-94036-4

35. Dmitri G. Fedorov
"Partitioning of the Vibrational Free Energy"
J. Phys. Chem. Lett. 12, 6628 (2021)
DOI: 10.1021/acs.jpclett.1c01823

36. Slavia Deeksha Dsouza, Buerkle Ernst Marius, Paul Brunet, Chiranjeevi Maddi, Dilli Babu Padmanaban, Alessio Morelli, Amir Farokh Payam, P. Maguire, D. Mariotti, and Svrcek Vladimir
"The importance of surface states in N-doped Carbon Quantum Dots"
Carbon 183, 108 (2021)
DOI: 10.1016/j.carbon.2021.06.088

37. Haruka Yasuoka, Kazuaki Z.Takahashi, Jun-ichi Fukuda, and Takeshi Aoyagi
"Molecular architecture dependence of rotation mechanism of mesogens during uniaxial elongation of liquid crystal elastomers"
Polymer 229, 123970 (2021)
DOI: 10.1016/j.polymer.2021.123970

38. Ryo Yokoyama, Shunichi Suzuki, Masahiro Kondo, Koji Okamoto
"Analysis of molten metal spreading and solidification behaviors utilizing moving particle full-implicit method"
Front. Energy (2021)
DOI: 10.1007/s11708-021-0753-0

39. Hideo Doi, Kazuaki Z. Takahashi, and Takeshi Aoyagi
"Searching for local order parameters to classify water structures at triple points"
J. Comput. Chem. 42, 1720 (2021)
DOI: 10.1002/jcc.26707

40. Shigefusa F. Chichibu, Kohei Shima, Kazunobu Kojima , and Shoji Ishibashi
"Vacancy complexes acting as midgap recombination centers in (Al,Ga)N semiconductors"
Proc. 2021 20th International Workshop on Junction Technology (IWJT), p. 65
DOI: 10.23919/IWJT52818.2021.9609493

41. Katsumi Hagita, Takeshi Aoyagi, Yuto Abe, Shinya Genda, and Takashi Honda
"Deep learning-based estimation of Flory-Huggins parameter of A-B block copolymers from cross-sectional images of phase-separated structures"
Sci. Rep. 11, 12322 (2021)
DOI: 10.1038/s41598-021-91761-8

42. Akira Uedono, Junichi Takino, Tomoaki Sumi, Yoshio Okayama, Masayuki Imanishi, Shoji Ishibashi, and Yusuke Mori
"Vacancy-type defects in bulk GaN grown by oxide vapor phase epitaxy probed using positron annihilation"
J. Cryst. Growth 570, 126219 (2021)
DOI: 10.1016/j.jcrysgro.2021.126219

43. Yoshinori Tomiyoshi, Toshihiro Kawakatsu, Takeshi Aoyagi, and Hiroshi Morita
"Rheological properties of lamellae-forming diblock copolymers"
Adv. Theor. Simul. 4, 2100097 (2021)
DOI: 10.1002/adts.202100097

44. Risa Fukuzumi, Marius Buerkle, Yu Li, Satoshi Kaneko, Peihui Li, Shuji Kobayashi, Shintaro Fujii, Manabu Kiguchi, Hisao Nakamura, Kazuhito Tsukagoshi, and Tomoaki Nishino
"Water Splitting Induced by Visible Light at a Copper-Based Single-Molecule Junction"
Small 17, 2008109 (2021)
DOI: 10.1002/smll.202008109

45. Satoshi Hagiwara, Chunping Hu, Satomichi Nishihara, and Minoru Otani
"Bias-dependent diffusion of a H₂O molecule on metal surfaces by the first-principles method under the grand-canonical ensemble"
Phys. Rev. Mater. 5, 065001 (2021)
DOI: 10.1103/PhysRevMaterials.5.065001

46. Marius Buerkle, Mickael Lozach, Calum McDonald, Davide Mariotti, and Vladimir Svrcek
"Electronic and Optical Properties of Quantum-Confined Nanoparticles"
ECS Trans. MA2021-01, 909 (2021)
DOI: 10.1149/MA2021-0123909mtgabs

47. Takahiro Ishikawa, Taro Fukazawa, Guangzong Xing, Terumasa Tadano, and Takashi Miyake
"Evolutionary search for cobalt-rich compounds in yttrium-cobalt-boron system"
Phys. Rev. Mater. 5, 054408 (2021)
DOI: 10.1103/PhysRevMaterials.5.054408

48. Vladimir Svrcek, Marius Buerkle, Mickael Lozach, Calum McDonald and Davide Mariotti and D. Mariotti
"Silicon-Tin Alloyed Nanocrystals by Femtosecond Laser Plasma"
ECS Trans. 102, 19 (2021)
DOI: 10.1149/10201.0019ecst

49. Marius Buerkle, Umesha Perera, Florian Gimbert, Hisao Nakamura, Masaaki Kawata, and Yoshihiro Asai
"Deep-Learning Approach to First-Principles Transport Simulations"
Phys. Rev. Lett. 126, 177701 (2021)
DOI: 10.1103/PhysRevLett.126.177701

50. Hideo Doi, Kazuaki Z. Takahashi, and Takeshi Aoyagi
"Searching local order parameters to classify water structures of Ice Ih, Ic, and liquid"
J. Chem. Phys. 154, 164505 (2021)
DOI: 10.1063/5.0049258

51. Takeshi Aoyagi
"Evaluation of the Slip-Spring Dissipative Particle Dynamics Code for Practical Studies in Polymer Rheology"
Nihon Reoroji Gakkaishi 49, 79 (2021)
DOI: 10.1678/rheology.49.79

52. T. Ohkubo, S. Urata, Y. Imamura, T. Taniguchi, N. Ishioka, M. Tanida, E. Tsuchida, L. Deng, and J. Du
"Modeling the Structure and Dynamics of Lithium Borosilicate Glasses with Ab Initio Molecular Dynamics Simulations"
J. Phys. Chem. C 125, 8080 (2021)
DOI: 10.1021/acs.jpcc.1c00309

53. Felix N. Tomilin, Anastasia V. Rogova, Ludmila P. Burakova, Olga N. Tchaikovskaya, Pavel V. Avramov, Dmitri G. Fedorov, and Eugene S. Vysotski
"Unusual shift in the visible absorption spectrum of an active ctenophore photoprotein elucidated by time-dependent density functional theory"
Photochem. Photobiol. Sci. 20, 559 (2021)
DOI: 10.1007/s43630-021-00039-5

54. Guangzong Xing, Takahiro Ishikawa, Yoshio Miura, Takashi Miyake and Terumasa Tadano
"Lattice dynamics effects on finite-temperature stability of R_1-xFe_x (R=Dy, Y, Sm, Nd and Ce) alloys from first principles"
J. Alloys Compd. 874, 159754 (2021)
DOI: 10.1016/j.jallcom.2021.159754

55. Yuki Norizoe, Toshihiro Kawakatsu, and Hiroshi Morita
"Molecular-shape- and size-independent power-law dependence of percolation thresholds on radius of gyration in ideal molecular systems"
Europhys. Lett. 133, 36003 (2021)
DOI: 10.1209/0295-5075/133/36003

56. Tamotsu Hashimoto and Hiroki Moriwake
"Structure of liquid BaTiO₃ by first-principles molecular dynamics simulations"
J. Phys. Soc. Jpn. 90, 044604 (2021)
DOI: 10.7566/JPSJ.90.044604

57. K. Shimizu, E. F. Arguelles, W. Li, Y. Ando, E. Minamitani, and S. Watanabe
"Phase Stability of Au-Li Binary Systems Studied Using Neural Network Potential"
Phys. Rev. B 103, 094112 (2021)
DOI: 10.1103/PhysRevB.103.094112

58. Yoshio Nishimoto and Dmitri G. Fedorov
"The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions"
J. Chem. Phys. 154, 111102 (2021)
DOI: 10.1063/5.0039520

59. Koichi Kano, Satoshi Hagiwara, Takahiro Igarashi, and Minoru Otani
"Study on the free corrosion potential at an interface between an Al electrode and an acidic aqueous NaCl solution through density functional theory combined with the reference interaction site model"
Electrochim. Acta 377, 138121 (2021)
DOI: 10.1016/j.electacta.2021.138121

60. Yoong-Kee Choe, Eiji Tsuchida, Kazuya Tokuda, Jun Otsuka, Yoshihiro Saito, Atsunobu Masuno, and Hiroyuki Inoue
"First-principles molecular dynamics simulation study on Ti⁴⁺ ion in aqueous sulfuric acid"
AIP Adv. 11, 35224 (2021)
DOI: 10.1063/5.0038061

61. Tomohiro Miyata, Tomohiko Nagao, Daisuke Watanabe, Akemi Kumagai, Keizo Akutagawa, Hiroshi Morita, and Hiroshi Jinnai
"Nanoscale Stress Distribution in Silica-Nanoparticle-Filled Rubber as Observed by Transmission Electron Microscopy: Implications for Tire Application"
ACS Appl. Nano Mater. 4, 4452 (2021)
DOI: 10.1021/acsanm.1c00009

62. Kim, Younsu ; Seo, Jihyung ; Choe, Yoong Kee
"FT-IR analysis of flame resistant chemical mixture"
Anal. Sci. Tech. 34, 17 (2021)
DOI: 10.5806/AST.2021.34.1.17

63. Seiji Tsuzuki, Tomoaki Kaneko, Keitaro Sodeyama, Yasuhiro Umebayashi, Wataru Shinoda, Shiro Seki, Kazuhide Ueno, Kaoru Dokko, and Masayoshi Watanabe
"Thermodynamic aspect of sulfur, polysulfide anion and lithium polysulfide: Plausible reaction path during discharge of lithium-sulfur battery"
Phys. Chem. Chem. Phys. 23, 6832 (2021)
DOI: 10.1039/d0cp04898d

64. Takeshi Aoyagi
"High-Throughput Prediction of Stress-Strain Curves of Thermoplastic Elastomer Model Block Copolymers by Combining Hierarchical Simulation and Deep Learning"
MRS Adv. 6, 32 (2021)
DOI: 10.1557/s43580-021-00008-1

65. Yosuke Harashima, Keiichi Tamai, Shotaro Doi, Munehisa Matsumoto, Hisazumi Akai, Naoki Kawashima, Masaaki Ito, Noritsugu Sakuma, Akira Kato, Tetsuya Shoji, and Takashi Miyake
"Data Assimilation Method for Experimental and First-Principles Data: Finite-Temperature Magnetization of (Nd,Pr,La,Ce)₂(Fe,Co,Ni)₁₄B"
Phys. Rev. Mater. 5, 13806 (2021)
DOI: 10.1103/PhysRevMaterials.5.013806

66. Daniel Hedman, Tom Rothe, Gustav Johansson, Fredrik Sandind, J. Andreas Larsson, and Yoshiyuki Miyamoto
"Impact of Training and Validation data on the Performance of Neural Network Potentials: A case study on Carbon using the CA-9 dataset"
Carbon Trends 3, 100027 (2021)
DOI: 10.1016/j.cartre.2021.100027

67. Taro Fukazawa, Hisazumi Akai, Yosuke Harashima, and Takashi Miyake
"Spin-wave dispersion and exchange stiffness in Nd₂Fe₁₄B and RFe₁₁Ti (R=Y, Nd, Sm) from first-principles calculations"
Phys. Rev. B 103, 024418 (2021)
DOI: 10.1103/PhysRevB.103.024418

68. Hiroya Nakata & Dmitri G. Fedorov
"Development of the analytic second derivatives for the fragment molecular orbital method"
Recent Advances of the Fragment Molecular Orbital Method, edited by Yuji Mochizuki, Shigenori Tanaka and Kaori Fukuzawa (Springer, 2021), pp. 425-458.
DOI: 10.1007/978-981-15-9235-5_22

69. Dmitri G. Fedorov
"Recent development of the fragment molecular orbital method in GAMESS"
Recent Advances of the Fragment Molecular Orbital Method, edited by Yuji Mochizuki, Shigenori Tanaka and Kaori Fukuzawa (Springer, 2021), pp. 31-51.
DOI: 10.1007/978-981-15-9235-5_3

70. Alexander Heifetz, Peter V. Coveney, Dmitri G. Fedorov, Inaki Morao, Tim James, Michelle Southey, Kostas Papadopoulos, Mike J. Bodkin, and Andrea Townsend-Nicholson
"Pharmaceutical Industry - Academia Cooperation"
Recent Advances of the Fragment Molecular Orbital Method, edited by Yuji Mochizuki, Shigenori Tanaka and Kaori Fukuzawa (Springer, 2021), pp. 307-322.
DOI: 10.1007/978-981-15-9235-5_15

71. Vladimir A. Mironov, Yuri Alexeev, Dmitri G. Fedorov, Hiroaki Umeda, Spencer Pruitt, Alexander Gaenko, and Mark S. Gordon
"Multi-level parallelization of the fragment molecular orbital method in GAMESS"
Recent Advances of the Fragment Molecular Orbital Method, edited by Yuji Mochizuki, Shigenori Tanaka and Kaori Fukuzawa (Springer, 2021), pp. 601-616.
DOI: 10.1007/978-981-15-9235-5_30

72. Ikuro Fujino, Dmitri G. Fedorov, and Kazuo Kitaura
"Application of the fragment molecular orbital method to organic charge transport materials in xerography: a feasibility study and a charge mobility analysis"
Recent Advances of the Fragment Molecular Orbital Method, edited by Yuji Mochizuki, Shigenori Tanaka and Kaori Fukuzawa (Springer, 2021), pp. 567-587.
DOI: 10.1007/978-981-15-9235-5_28

73. Alex M. Maldonado, Satoshi Hagiwara, Tae Hoon Choi, Frank Eckert, Kathleen Schwarz, Ravishankar Sundararaman, Minoru Otani, and John A. Keith
"Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms"
J. Phys. Chem. A 125, 154 (2021)
DOI: 10.1021/acs.jpca.0c08961

74. Sotaro Yamasaki, Mitsuo Shoji, Megumi Kayanuma, Vladimir Sladek, Daniel KenInaoka, Yuichi Matsuo, Tomoo Shiba, Luke Young, Anthony L. Moorek, Kiyoshi Kita, and Yasuteru Shigeta
"Weak O₂ binding and strong H₂O₂ binding at the non-heme diiron center of trypanosome alternative oxidase"
Biochim. Biophys. Acta 1862, 148356 (2021)
DOI: 10.1016/j.bbabio.2020.148356

75. S. Watanabe, W. Li, W. Jeong, D. Lee, K. Shimizu, E. Minamitani, Y. Ando, and S. Han
"High-Dimensional Neural Network Atomic Potentials for Examining Energy Materials: Some Recent Simulations"
J. Phys. Energy 3, 012003 (2021)
DOI: 10.1088/2515-7655/abc7f3

76. Takeshi Aoyagi
"Deep learning model for predicting phase diagrams of block copolymers"
Comp. Mater. Sci. 188, 110224 (2021)
DOI: 10.1016/j.commatsci.2020.110224

77. Katsuhiko Moriyama, Masako Kuramochi, Seiji Tsuzuki, Kozo Fujii, and Takeshi Morita
"Nitroxyl Catalysts for Six-Membered Ring Bromolactonization and Intermolecular Bromoesterification of Alkenes with Carboxylic Acids"
Org. Lett. 23, 268 (2021)
DOI: 10.1021/acs.orglett.0c03546

78. Megumi Kayanuma, Yu Shinke, Tomohisa Miyazawa, Tadahiro Fujitani, and Yoong-Kee Choe
"Theoretical study of the side reactions of the catalytic conversion of ethanol to butadiene on metal oxide catalysts"
Catal. Commun. 149, 106239 (2021)
DOI: 10.1016/j.catcom.2020.106239

79. A. Yada, T. Matsumura, Y. Ando, K. Nagata, S. Ichinoseki, and K. Sato
"Ensemble Learning Approach with LASSO for Predicting Catalytic Reaction Rates"
Synlett 32, 1843 (2021)
DOI: 10.1055/a-1304-4878

80. Yoshiyuki Miyamoto
"Polarization as a new parameter determining the laser-induced dynamics of carbon nanotubes studied by ab initio simulations"
Carbon 172, 372 (2021)
DOI: 10.1016/j.carbon.2020.10.040

81. Yoshiyuki Miyamoto, Hitomi Nakamura, and Tomoko Akai
"Franck-Condon relaxation in photo-excited YAG:Ce studied by the real-time time-dependent density functional theory"
J. Lumin. 229, 117647 (2021)
DOI: 10.1016/j.jlumin.2020.117647

82. Hisao Nakamura
"Thermoelectric and thermal properties of a (GeTe)₂/Sb₂Te₃ interfacial phase change memory device"
Phys. Status Solidi RRL 15, 2000393 (2021)
DOI: 10.1002/pssr.202000393

83. Li-Fang Zhu, Jan Janssen, Shoji Ishibashi, Fritz Körmann, Blazej Grabowski, and Jörg Neugebauer
"A fully automated approach to calculate the melting temperature of elemental crystals"
Comp. Mater. Sci. 187, 110065 (2021)
DOI: 10.1016/j.commatsci.2020.110065

2020

1. Yohei Onodera, Shinji Kohara, Philip S. Salmon, Akihiko Hirata, Norimasa Nishiyama, Suguru Kitani, Anita Zeidler, Motoki Shiga, Atsunobu Masuno, Hiroyuki Inoue, Shuta Tahara, Annalisa Polidori, Henry E. Fischer, Tatsuya Mori, Seiji Kojima, Hitoshi Kawaji, Alexander I. Kolesnikov, Matthew B. Stone, Matthew G. Tucker, Marshall T. McDonnell, Alex C. Hannon, Yasuaki Hiraoka, Ippei Obayashi, Takenobu Nakamura, Jaakko Akola, Yasuhiro Fujii, Koji Ohara, Takashi Taniguchi, and Osami Sakata
"Structure and properties of densified silica glass:characterizing the order within disorder"
NPG Asia Mater. 12, 85 (2020)
DOI: 10.1038/s41427-020-00262-z

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)
DOI: 10.1038/s41598-020-76885-7

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)
DOI: 10.1103/PhysRevB.102.184201

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).
DOI: N/A

5. Yuh-ichi Mototake, Sadato Yamanaka, Takeshi Aoyagi, Takaaki Ohnishi and Kenji Fukumizu
"Topological data analysis for microdomain patterns of block copolymer"
Proceedings of the 2020 International Symposium on Nonlinear Theory and its Applications (NOLTA2020), p. 517 (2020).
DOI: N/A

6. Ryota Shimizu, Shigeru Kobayashi, Yuki Watanabe, Yasunobu Ando, and Taro Hitosugi
"Autonomous materials synthesis by machine learning and robotics"
APL Mater. 8, 111110 (2020)
DOI: 10.1063/5.0020370

7. Dmitri G. Fedorov
"Partition Analysis for Density-Functional Tight-Binding"
J. Phys. Chem. A 124, 10346 (2020)
DOI: 10.1021/acs.jpca.0c08204

8. Wenwen Li, Yasunobu Ando, and Satoshi Watanabe
"Effects of density and composition on the properties of amorphous alumina: A high-dimensional neural network potential study"
J. Chem. Phys. 153, 164119 (2020)
DOI: 10.1063/5.0026289

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"
Chem. Sci. 11, 12493 (2020)
DOI: 10.1039/d0sc04461j

10. Akira Uedono, Hideki Sakurai, Tetsuo Narita, Kacper Sierakowski, Michal Bockowski, Jun Suda, Shoji Ishibashi, Shigefusa F. Chichibu, and Tetsu Kachi
"Effects of ultra-high-pressure annealing on characteristics of vacancies in Mg-implanted GaN studied using a monoenergetic positron beam"
Sci. Rep. 10, 17349 (2020)
DOI: 10.1038/s41598-020-74362-9

11. Takahiro Ishikawa, Taro Fukazawa, and Takashi Miyake
"Monoclinic YFe₁₂ phases predicted from first principles"
Phys. Rev. Mater. 4, 104408 (2020)
DOI: 10.1103/PhysRevMaterials.4.104408

12. Valeria Butera, Yusuke Tanabe, Yu Shinke, Tomohisa Miyazawa, Tadahiro Fujitani, Megumi Kayanuma, and Yoong-Kee Choe
"Mechanistic Investigation on Ethanol to Butadiene Conversion Reaction over Metal Oxide Clusters: A Computational Study"
Int. J. Quantum Chem. 121, e26494 (2020)
DOI: 10.1002/qua.26494

13. Fabio Landuzzi, Takenobu Nakamura, Davide Michieletto, and Takahiro Sakaue
"Persistence homology of entangled rings"
Phys. Rev. Res. 2, 033529 (2020)
DOI: 10.1103/PhysRevResearch.2.033529

14. Tien-Lam Pham, Duong-Nguyen Nguyen, Minh-Quyet Ha, Hiori Kino, Takashi Miyake, and Hieu-Chi Dam
"Explainable machine learning for materials discovery: predicting the potentially formable Nd-Fe-B crystal structures and extracting the structure-stability relationship"
IUCrJ 7, 1036 (2020)
DOI: 10.1107/S2052252520010088

15. Toyokazu Ishida, Jerry M. Parks, and Jeremy C. Smith
"Insight into the Catalytic Mechanism of GH11 Xylanase: Computational Analysis of Substrate Distortion based on a Neutron Structure"
J. Am. Chem. Soc. 142, 17966 (2020)
DOI: 10.1021/jacs.0c02148

16. Seiji Tsuzuki and Tadafumi Uchimaru
"Accuracy of intermolecular interaction energies, particularly those of hetero-atom containing molecules obtained by DFT calculations with Grimme’s D2, D3 and D3BJ dispersion corrections"
Phys. Chem. Chem. Phys. 22, 22508 (2020)
DOI: 10.1039/D0CP03679J

17. Duong-Nguyen Nguyen, Duc-Anh Dao, Takashi Miyake, and Hieu-Chi Dam
"Boron cage effects on Nd-Fe-B crystal structure’s stability"
J. Chem. Phys. 153, 114111 (2020)
DOI: 10.1063/5.0015977

18. Kouki Uchinomiya, Kazuo Yoshida, Masahiro Kondo, Masanori Tomita, Toshiyasu Iwasaki
"A mathematical model for stem cell competition to maintain a cell pool injured by radiation"
Radiat. Res. 194, 379 (2020)
DOI: 10.1667/RADE-20-00034.1

19. Zhengfei Chen, Yuto Tonouchi, Kazuhiko Matsumoto, Seiji Tsuzuki, Takashi Nagata, Masato Katahira, and Rika Hagiwara
"Structural evaluation and protium-deuterium exchange in 1-ethyl-3-me-thylimidazolium halide-ethylene glycol mixtures"
J. Fluor. Chem. 239, 109637 (2020)
DOI: 10.1016/j.jfluchem.2020.109637

20. Tomohisa Miyazawa, Yusuke Tanabe, Isao Nakamura, Yu Shinke, Misao Hiza, Yoong-Kee Choe, and Tadahiro Fujitani
"Fundamental roles of ZnO and ZrO₂ in the conversion of ethanol to 1, 3-butadiene over ZnO-ZrO₂/SiO₂"
Catal. Sci. Technol. 10, 7531 (2020)
DOI: 10.1039/D0CY01453B

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)
DOI: 10.1039/D0MA00508H

22. Akira Uedono, Kanako Shojiki, Kenjiro Uesugi, Shigefusa F. Chichibu, Shoji Ishibashi, Marcel Dickmann, Werner Egger, Christoph Hugenschmidt, and Hideto Miyake
"Annealing behaviors of vacancy-type defects in AlN deposited by radio-frequency sputtering and metalorganic vapor phase epitaxy studied using monoenergetic positron beams"
J. Appl. Phys. 128, 085704 (2020)
DOI: 10.1063/5.0015225

23. Hiroya Nakata and Dmitri G. Fedorov
"Analytic first and second derivatives of the energy in the fragment molecular orbital method combined with molecular mechanics"
Int. J. Quantum Chem. 120, e26414 (2020)
DOI: 10.1002/qua.26414

24. Yoshihiro Kikkawa, Mayumi Nagasaki, Emiko Koyama, Seiji Tsuzuki, Thierry Fouquet, and Kazuhisa Hiratani
"Dynamic host‐guest behavior in halogen‐bonded two‐dimensional molecular networks investigated by scanning tunneling microscopy at the solid/liquid interface"
Nanoscale Adv. 2, 4895 (2020)
DOI: 10.1039/D0NA00616E

25. Yusuke Yasuda, Takeyoshi Masumoto, Koichi Mayumi, Masatoshi Toda, Hideaki Yokoyama, Hiroshi Morita, and Kohzo Ito
"Molecular Dynamics Simulation and Theoretical Model of Elasticity in Slide-Ring Gels"
ACS Macro Lett. 9, 1280 (2020)
DOI: 10.1021/acsmacrolett.0c00194

26. Yoriko Sonoda, Norimitsu Tohnai , and Yukihiro Shimoi
"Crystal Structures and Fluorescence Spectroscopic Properties of a Series of α,ω-Di(4-pyridyl)polyenes: Effect of Aggregation-Induced Emission"
ChemPlusChem 85, 1968 (2020)
DOI: 10.1002/cplu.202000285

27. Jihyeon Lee, Min Sun Kim, Hyun Sik Kim, Yoong-Kee Choe, Soo Gyeong Cho, Eun Mee Goh, and Jeongkwon Kim
"Characterization of RDX and HMX explosive adduct ions using ESI FT-ICR MS"
J. Mass Spectrom. 56, e4632 (2020)
DOI: 10.1002/jms.4632

28. Ryohei Hosoya, Hiroshi Morita, and Ken Nakajima
"Analysis of nano-mechanical properties of polyethylene using molecular dynamics simulation"
Macromolecules 53, 6163 (2020)
DOI: 10.1021/acs.macromol.0c01009

29. A. K. A. Lu, T. Yayama, T. Morishita, and T. Nakanishi
"On hydrogenated Bilayer GaN: New stable structures along the c-Plane, m-Plane, or a-Plane"
J. Phys. Chem. C 124, 16888 (2020)
DOI: 10.1021/acs.jpcc.0c01709

30. Takahiro Ishikawa and Takashi Miyake
"Evolutionary construction of a formation-energy convex hull: Practical scheme and application to a carbon-hydrogen binary system"
Phys. Rev. B 101, 214106 (2020)
DOI: 10.1103/PhysRevB.101.214106

31. Shigefusa F. Chichibu, Akira Uedono, Kazunobu Kojima, Kazuto Koike, Mitsuaki Yano, Shun-ichi Gonda, and Shoji Ishibashi
"Hole capture-coefficient of intrinsic nonradiative recombination centers that commonly exist in bulk, epitaxial, and proton-irradiated ZnO"
J. Appl. Phys. 127, 215704 (2020)
DOI: 10.1063/5.0011309

32. Kokin Nakajin, Takuya Minami, Masaaki Kawata, Toshio Fujita, Katsumi Murofushi, Hiroshi Uchida, Kazuhiro Omori, Yoshishige Okuno
"Prediction of physical properties of thermosetting resin by using machine learning and structural formulas of raw materials"
MRS Adv. 5, 1567 (2020)
DOI: 10.1557/adv.2020.266

33. Hideo Doi, Kazuaki Z. Takahashi, and Takeshi Aoyagi
"Mining of effective local order parameters for classifying crystal structures: a machine learning study"
J. Chem. Phys. 152, 214501 (2020)
DOI: 10.1063/5.0005228

34. Yuta Toga, Seiji Miyashita, Akimasa Sakuma, and Takashi Miyake
"Role of atomic-scale thermal fluctuations in the coercivity"
NPJ Comput. Mater. 6, 67 (2020)
DOI: 10.1038/s41524-020-0325-6

35. Megumi Kayanuma, Shunsuke Suzuki, Yoong-Kee Choe, and Yukihiro Shimoi
"Structure dependency of the reactivity of aromatic hydrocarbons involving the formation of oxygenated polycyclic aromatic hydrocarbons (OPAHs)"
Chem. Phys. Lett. 754, 137652 (2020)
DOI: 10.1016/j.cplett.2020.137652

36. Koji Kimura, Kouichi Hayashi, Hisao Kiuchi, Masahito Morita, Jun Haruyama,Minoru Otani, Hikari Sakaebe, Fumika Fujisaki, Kazuhiro Mori, Masao Yonemura, Yasuhiro Takabayashi, Tomotaka Nakatani, So Fujinami, Toshiharu Fukunaga, and Eiichiro Matsubara
"Structural Variation in Carbonate Electrolytes by the Addition of Li Salts Studied by X-Ray Total Scattering"
Phys. Status Solidi B 257, 2000100 (2020)
DOI: 10.1002/pssb.202000100

37. Dmitri G. Fedorov
"Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method"
J. Phys. Chem. A 124, 4956 (2020)
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38. Yoshiyuki Miyamoto
"Selecting Carbon Nanotubes with Diameters of Less than 1 nm by Laser Pulses: An Ab Initio Exploration"
Nano Lett. 20, 4416 (2020)
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39. Kengo Nishio and Takehide Miyazaki
"Notation for chemical arrangements in alloys"
Phys. Rev. Res. 2, 023193 (2020)
DOI: 10.1103/PhysRevResearch.2.023193

40. Takahiro Ohkubo, Koji Ohara, and Eiji Tsuchida
"Conduction Mechanism in 70Li₂S-30P₂S₅ Glass by Ab Initio Molecular Dynamics Simulations: Comparison with Li₇P₃S₁₁ Crystal"
ACS Appl. Mater. Interfaces 12, 25736 (2020)
DOI: 10.1021/acsami.0c03002

41. Sachio Horiuchi, Shoji Ishibashi, Rie Haruki, Reiji Kumai, Satoshi Inada, and Shigenobu Aoyagi
"Metaelectric multiphase transitions in a highly polarizable molecular crystal"
Chem. Sci. 11, 6183 (2020)
DOI: 10.1039/d0sc01687j

42. Hiori Kino, Kohji Nakamura, Koji Hukushima, Takashi Miyake, and Dam Hieu Chi
"Maximum Separated Distribution with High Interpretability Found Using an Exhaustive Search Method —Application to Magnetocrystalline Anisotropy of Fe/Co Films—"
J. Phys. Soc. Jpn. 89, 064802 (2020)
DOI: 10.7566/JPSJ.89.064802

43. Yasunobu Ando, Masashi Okubo, Atsuo Yamada, Minoru Otani
"Capacitive versus pseudocapacitive storage in MXene"
Adv. Funct. Mater. 30, 2000820 (2020)
DOI: 10.1002/adfm.202000820

44. Nozomu Kamiya, Megumi Kayanuma, Hideaki Fujitani, and Keiko Shinoda
"A new lipid force field (FUJI)"
J. Chem. Theory Comput. 16, 3664 (2020)
DOI: 10.1021/acs.jctc.9b01195

45. Hisaaki Tanaka, Shinya Kawamura, Prashant Sonar, Yukihiro Shimoi, Thu Trang Do, and Taishi Takenobu
"Highly Efficient Microscopic Charge Transport within Crystalline Domains in a Furan-Flanked Diketopyrrolopyrrole-Based Conjugated Copolymer"
Adv. Funct. Mater. 30, 2000389 (2020)
DOI: 10.1002/adfm.202000389

46. D.V. Louzguine-Luzgin, K. Georgarakis, J. Andrieux, L. Hennet, T. Morishita, K. Nishio, and R.V. Belosludov
"An atomistic study of the structural changes in a Zr-Cu-Ni-Al glass-forming liquid on vitrification monitored in-situ by X-ray diffraction and molecular dynamics simulation"
Intermetallics 122, 106795 (2020)
DOI: 10.1016/j.intermet.2020.106795

47. Koji Shimizu, Wei Liu, Wenwen Li, Shusuke Kasamatsu, Yasunobu Ando, Emi Minamitani, and Satoshi Watanabe
"Effect of local structural disorder on lithium diffusion behavior in amorphous silicon"
Phys. Rev. Mater. 4, 045602 (2020)
DOI: 10.1103/PhysRevMaterials.4.045602

48. Stephen E. Weitzner, Sneha A. Akhade, Joel B. Varley, Brandon C. Wood, Minoru Otani, Sarah E. Baker, and Eric B. Duoss
"Toward Engineering of Solution Microenvironments for the CO₂ Reduction Reaction: Unraveling pH and Voltage Effects from a Combined Density-Functional-Continuum Theory"
J. Phys. Chem. Lett. 11, 4113 (2020)
DOI: 10.1021/acs.jpclett.0c00957

49. Nana Arai, Hikari Watanabe, Erika Nozaki, Shiro Seki, Seiji Tsuzuki, Kazuhide Ueno, Kaoru Dokko, Masayoshi Watanabe, Yasuo Kameda, and Yasuhiro Umebayashi
"Speciation Analysis and Thermodynamic Criteria of Solvated Ionic Liquids: Ionic Liquids or Superconcentrated Solutions?"
J. Phys. Chem. Lett. 11, 4517 (2020)
DOI: 10.1021/acs.jpclett.0c00906

50. Y. Miyazaki, R. Nakayama, N. Yasuo, Y. Watanabe, R. Shimizu, D. M. Packwood, K. Nishio, Y. Ando, M. Sekijima, and T. Hitosugi
"Bayesian Statistics-Based Analysis of AC Impedance Spectra"
AIP Adv. 10, 045231 (2020)
DOI: 10.1063/1.5143082

51. Tadafumi Uchimaru, Shogo Yamane, Junji Mizukado, and Seiji Tsuzuki
"Thermal stabilities and conformational behaviors of isocyanurates and cyclotrimerization energies of isocyanates: a computational study"
RSC Adv. 10, 15955 (2020)
DOI: 10.1039/d0ra02463e

52. Toshiki Higashino, Shunto Arai, Satoru Inoue, Seiji Tsuzuki, Yukihiro Shimoi, Sachio Horiuchi, Tatsuo Hasegawa, and Reiko Azumi
"Architecting layered molecular packing in substituted benzobisbenzothiophene (BBBT) semiconductor crystals"
CrystEngComm 22, 3618 (2020)
DOI: 10.1039/d0ce00285b

53. Giuseppe M. J. Barca, Colleen Bertoni, Laura Carrington, Dipayan Datta, Nuwan De Silva, J. Emiliano Deustua, Dmitri G. Fedorov, Jeffrey R. Gour, Anastasia O. Gunina, Emilie Guidez, Taylor Harville, Stephan Irle, Joe Ivanic, Karol Kowalski, Sarom S. Leang, Hui Li, Wei Li, Jesse J. Lutz, Ilias Magoulas, Joani Mato, Vladimir Mironov, Hiroya Nakata, Buu Q. Pham, Piotr Piecuch, David Poole, Spencer R. Pruitt, Alistair P. Rendell, Luke B. Roskop, Klaus Ruedenberg, Tosaporn Sattasathuchana, Michael W. Schmidt, Jun Shen, Lyudmila Slipchenko, Masha Sosonkina, Vaibhav Sundriyal, Ananta Tiwari, Jorge L. Galvez Vallejo, Bryce Westheimer, Marta Włoch, Peng Xu, Federico Zahariev, and Mark S. Gordon
"Recent developments in the general atomic and molecular electronic structure system"
J. Chem. Phys. 152, 154102 (2020)
DOI: 10.1063/5.0005188

54. Hiroyuki Yamane, Masaki Oura, Osamu Takahashi, Paul Fons, Pradeep R. Varadwaj, Yukihiro Shimoi, Masataka Ohkubo, Tetsuya Ishikawa, Noriko Yamazaki, Koichi Hasegawa, Kiyoka Takagi, and Takaki Hatsui
"Soft X-ray Absorption Spectroscopy Probes OH…π Interactions in Epoxy-Based Polymers"
J. Phys. Chem. C 124, 9622 (2020)
DOI: 10.1021/acs.jpcc.0c02838

55. Marius Buerkle, Mickael Lozac'h, Calum McDonald, Manuel Macias-Montero, Bruno Alessi, and Davide Mariotti, Vladimir Svrcek
"Tuning the Bandgap Character of Quantum-Confined Si-Sn Alloyed Nanocrystals"
Adv. Funct. Mater. 30, 1907210 (2020)
DOI: 10.1002/adfm.201907210

56. M. Sakano, M. Hirayama, T. Takahashi, S. Akebi, M. Nakayama, K. Kuroda, K. Taguchi, T. Yoshikawa, K. Miyamoto, T. Okuda, K. Ono, K. Kumigashira, T. Ideue, Y. Iwasa, N. Mitsuishi, K. Ishizaka, S. Shin, T. Miyake, S. Murakami, T. Sasagawa, and T. Kondo
"Radial spin texture in elemental tellurium with chiral crystal structure"
Phys. Rev. Lett. 124, 136404 (2020)
DOI: 10.1103/PhysRevLett.124.136404

57. Nobuya Sato, Tomoki Yamashita, Tamio Oguchi, Koji Hukushima, and Takashi Miyake
"Adjusting the descriptor for a crystal structure search using Bayesian optimization"
Phys. Rev. Mater. 4, 33801 (2020)
DOI: 10.1103/PhysRevMaterials.4.033801

58. Shin-ichi Kuroda, Hisaaki Tanaka, Yukihiro Shimoi, and Kazuo Takimiya
"Spatial extent of wave functions of charge carriers in a thienothiophene-based high-mobility molecular semiconductor"
Appl. Phys. Express 13, 041004 (2020)
DOI: 10.35848/1882-0786/ab7e08

59. A. Uedono, W. Egger, T. Koschine, C. Hugenschmidt, M. Dickmann, and S. Ishibashi
"Annealing Behaviours of Open Spaces in Thin Al₂O₃ Films Deposited on Semiconductors Studied Using Monoenergetic Positron Beams"
Acta Physica Polonica A 137, 227 (2020)
DOI: 10.12693/APhysPolA.137.227

60. S. Ishibashi and A. Uedono
"Calculation of Positron States and Annihilation Parameters in Gamma and Amorphous Al₂O₃"
Acta Physica Polonica A 137, 231 (2020)
DOI: 10.12693/APhysPolA.137.231

61. Sachio Horiuchi and Shoji Ishibashi
"Hydrogen-Bonded Small-Molecular Crystals Yielding Strong Ferroelectric and Antiferroelectric Polarizations"
J. Phys. Soc. Jpn. 89, 051009 (2020)
DOI: 10.7566/JPSJ.89.051009

62. S. Tsuzuki, T. Nakamura, T. Morishita, W. Shinoda, S. Seki, Y. Umebayashi, K. Ueno, K. Dokko, and M. Watanabe
"Effects of anion on liquid structures of ionic liquids at graphene electrode interface analyzed by molecular dynamics simulations"
Batter. Supercaps 3, 658 (2020)
DOI: 10.1002/batt.201900197

63. Shoji Ishibashi, Yuji Ikeda, Fritz Körmann, Blazej Grabowski, and Jörg Neugebauer
"Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys"
Phys. Rev. Mater. 4, 023608 (2020)
DOI: 10.1103/PhysRevMaterials.4.023608

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)
DOI: 10.1021/acs.jctc.9b01136

65. Shigefusa F. Chichibu, Kohei Shima, Kazunobu Kojima, Shoji Ishibashi, and Akira Uedono
"Origin and dynamic properties of major intrinsic nonradiative recombination centers in wide bandgap nitride semiconductors"
Proc. SPIE 11280, Gallium Nitride Materials and Devices XV, 112800B (2020)
DOI: 10.1117/12.2545409

66. Akira Uedono, Marcel Dickmann, Werner Egger, Christoph Hugenschmidt, Shoji Ishibashi, Shigefusa F. Chichibu
"Control of vacancy-type defects in Mg implanted GaN studied by positron annihilation spectroscopy"
Proc. SPIE 11280, Gallium Nitride Materials and Devices XV, 112800C (2020)
DOI: 10.1117/12.2541518

67. Hisaaki Tanaka, Kaito Kanahashi, Naoya Takekoshi, Hiroaki Mada, Hiroshi Ito, Yukihiro Shimoi, Hiromichi Ohta, and Taishi Takenobu
"Thermoelectric properties of a semicrystalline polymer doped beyond the insulator-to-metal transition by electrolyte gating"
Sci. Adv. 6, eaay8065 (2020)
DOI: 10.1126/sciadv.aay8065

68. Atta Ul Haq, Buerkle Ernst Marius, S. Askari, C. Rocks, C.S. Ni, Svrcek Vladimir, P. Maguire, J. T. S. Irvine, D. Mariotti
"Controlling the Energy-Level Alignment of Silicon-Carbide Nanocrystals by combining Surface Chemistry with Quantum Confinement"
J. Phys. Chem. Lett. 11, 1721 (2020)
DOI: 10.1021/acs.jpclett.9b03828

69. Alexander Heifetz, Tim James, Michelle Southey, Inaki Morao, Dmitri G. Fedorov, Mike J. Bodkin, and Andrea Townsend-Nicholson
"Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method"
Quantum Mechanics in Drug Discovery, edited by A. Heifetz (Springer, 2020), pp. 163-175.
DOI: 10.1007/978-1-0716-0282-9_11

70. Inaki Morao, Alexander Heifetz, and Dmitri G. Fedorov
"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.
DOI: 10.1007/978-1-0716-0282-9_9

71. Dmitri G. Fedorov, Hui Li, Vladimir Mironov, and Yuri Alexeev
"Computational Methods for Biochemical Simulations Implemented in GAMESS"
Quantum Mechanics in Drug Discovery, edited by A. Heifetz (Springer, 2020), pp. 123-142.
DOI: 10.1007/978-1-0716-0282-9_8

72. Hiroya Nakata and Dmitri G. Fedorov
"Geometry Optimization, Transition State Search, and Reaction Path Mapping Accomplished with the Fragment Molecular Orbital Method"
Quantum Mechanics in Drug Discovery, edited by A. Heifetz (Springer, 2020), pp. 87-103.
DOI: 10.1007/978-1-0716-0282-9_6

73. Dmitri G. Fedorov
"Analyzing Interactions with the Fragment Molecular Orbital Method"
Quantum Mechanics in Drug Discovery, edited by A. Heifetz (Springer, 2020), pp. 49-73.
DOI: 10.1007/978-1-0716-0282-9_4

74. Alexander Heifetz, Vladimir Sladek, Andrea Townsend-Nicholson, and Dmitri G. Fedorov
"Characterizing Protein-Protein Interactions with the Fragment Molecular Orbital Method"
Quantum Mechanics in Drug Discovery, edited by A. Heifetz (Springer, 2020), pp. 187-205.
DOI: 10.1007/978-1-0716-0282-9_13

75. Yukihiro Okamoto, Seiji Tsuzuki, Ryoichi Tatara, Kazuhide Ueno, Kaoru Dokko, and Masayoshi Watanabe
"High Transference Number of Na Ion in Liquid-State Sulfolane Solvates of Sodium Bis(Fluorosulfonyl)Amide"
J. Phys. Chem. C 124, 4459 (2020)
DOI: 10.1021/acs.jpcc.9b11458

76. Seiji Tsuzuki and Tadafumi Uchimaru
"Magnitude of attraction in CF₄-CH₄ interactions: Are CF₄-CH₄ interactions weaker than average of CF₄-CF₄ and CH₄-CH₄ interactions?"
J. Fluorine Chem. 231, 109468 (2020)
DOI: 10.1016/j.jfluchem.2020.109468

77. Koji Shimizu, Wei Liu, Wenwen Li, Shusuke Kasamatsu, Yasunobu Ando, Emi Minamitani, and Satoshi Watanabe
"First-Principles Study of Li-ion Distribution at γ-Li₃PO₄/Metal Interfaces"
Phys. Rev. Mater. 4, 15402 (2020)
DOI: 10.1103/PhysRevMaterials.4.015402

78. Yosuke Harashima, Taro Fukazawa, and Takashi Miyake
"Cerium as a possible stabilizer of ThMn₁₂-type iron-based compounds: A first-principles study"
Scr. Mater. 179, 12 (2020)
DOI: 10.1016/j.scriptamat.2020.01.004

79. Masahiro Kondo
"A physically consistent particle method for incompressible fluid flow calculation"
Comput. Part. Mech. 8, 69 (2020)
DOI: 10.1007/s40571-020-00313-w

80. Hiroshi Morita, Ayano Miyamoto, and Motoko Kotani
"Recoverably and destructively deformed domain structures in elongation process of thermoplastic elastomer analyzed by graph theory"
Polymer 188, 122098 (2020)
DOI: 10.1016/j.polymer.2019.122098

81. Danil S. Kaliakin, Hiroya Nakata, Yongbin Kim, Qifeng Chen, Dmitri G. Fedorov, and Lyudmila V. Slipchenko
"FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital Method"
J. Chem. Theory Comput. 16, 1175 (2020)
DOI: 10.1021/acs.jctc.9b00621

82. Tamotsu Hashimoto and Hiroki Moriwake
"Structure of amorphous BaTiO₃ by molecular dynamics simulations using a shell model"
Physica. B 579, 411799 (2020)
DOI: 10.1016/j.physb.2019.411799

83. Marina A. Gerasimova, Felix N.Tomilina, Elena Yu. Malyar, Sergey A. Varganov, Dmitri G. Fedorov, Sergey G. Ovchinnikov, and Evgenia A. Slyusareva
"Fluorescence and photoinduced proton transfer in the protolytic forms of fluorescein: Experimental and computational study"
Dyes. Pigments 173, 107851 (2020)
DOI: 10.1016/j.dyepig.2019.107851

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)
DOI: 10.1063/1.5135849

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)
DOI: 10.1016/j.ica.2019.119401

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)
DOI: 10.1021/acsami.9b13978

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)
DOI: 10.1073/pnas.1905524116

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)
DOI: 10.1039/C9RA06489C

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)
DOI: 10.1038/s41598-019-51238-1

7. Takahiro Ishikawa, Takashi Miyake, and Katsuya Shimizu
"Materials informatics based on evolutionary algorithms: Application to search for superconducting hydrogen compounds"
Phys. Rev. B 100, 174506 (2019)
DOI: 10.1103/PhysRevB.100.174506

8. Hiroaki Saito, Tetsuya Morishita, Taku Mizukami, Ken-ichi Nishiyama, Kazutomo Kawaguchi, and Hidemi Nagao
"Free energy profiles of lipid translocation across pure POPC and POPC/CHOL bilayer: all-atom molecular dynamics study"
J. Phys.: Conf. Ser. 1290, 012020 (2019)
DOI: 10.1088/1742-6596/1290/1/012020

9. Cheng Zhan, Maira R. Cerón, Steven A. Hawks, Minoru Otani, Brandon C. Wood, Tuan Anh Pham, Michael Stadermann, and Patrick G. Campbell
"Specific ion effects at graphitic interfaces"
Nat. Commun. 10, 4858 (2019)
DOI: 10.1038/s41467-019-12854-7

10. Tetsuya Morishita and Atsushi M. Ito
"Travelling without dwelling: Extending the time scale accessible to molecular dynamics simulation"
Phys. Rev. Res. 1, 033032 (2019)
DOI: 10.1103/PhysRevResearch.1.033032

11. Wenwen Li and Yasunobu Ando
"Dependence of a cooling rate on structural and vibrational properties of amorphous silicon: A neural network potential-based molecular dynamics study"
J. Chem. Phys. 151, 114101 (2019)
DOI: 10.1063/1.5114652

12. Danil S. Kaliakin, Dmitri G. Fedorov, Yuri Alexeev, and Sergey A. Varganov
"Locating Minimum Energy Crossings of Different Spin States Using the Fragment Molecular Orbital Method"
J. Chem. Theory Comput. 15, 6074 (2019)
DOI: 10.1021/acs.jctc.9b00641

13. I. Dirba, Y. Harashima, H. Sepehri-Amin, T. Ohkubo, T. Miyake, S. Hirosawa, K. Hono
"Thermal decomposition of ThMn₁₂-type phase and its optimum stabilizing elements in SmFe₁₂-based alloys"
J. Alloys Compd. 813, 152224 (2019)
DOI: 10.1016/j.jallcom.2019.152224

14. Yuki Norizoe and Hiroshi Morita
"Conducting transition analysis of thin films composed of long flexible macromolecules: Percolation study"
Eur. Phys. J. E 42, 115 (2019)
DOI: 10.1140/epje/i2019-11884-9

15. Hiroki Iwaizumi, Tomotsugu Sugano, Takeshi Yasuda, Yukihiro Shimoi, Wataru Kobayashi, and Yutaka Moritomo
"Vibrational entropy as an indicator of temperature coefficient of redox potential in conjugated polymers"
Jpn. J. Appl. Phys. 58, 097004 (2019)
DOI: 10.7567/1347-4065/ab3b67

16. Yoshiyuki Miyamoto and Tokutaro Komatsu
"Molecular-scale modeling of light emission by combustion: An ab initio study"
Sci. Rep. 9, 12707 (2019)
DOI: 10.1038/s41598-019-49200-2

17. Chanyeon Kim, Yoong-Kee Choe, Da Hye Won, Ung Lee, Hyung-Suk Oh, Dong Ki Lee, Chang Hyuck Choi, Sungho Yoon, Woong Kim, Yun Jeong Hwang, and Byoung Koun Min
"Turning Harmful Deposition of Metal Impurities into Activation of Nitrogen-Doped Carbon Catalyst Toward Durable Electrochemical CO₂ Reduction"
ACS Energy Lett. 4, 2343 (2019)
DOI: 10.1021/acsenergylett.9b01581

18. Kengo Nishio, Anh Khoa Augustin Lu, and Takehide Miyazaki
"Universal short-range order and material dependent glass-forming ability of metallic liquids and glasses"
Phys. Rev. Res. 1, 12013 (2019)
DOI: 10.1103/PhysRevResearch.1.012013

19. Dmitri G. Fedorov
"Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method"
J. Chem. Theory Comput. 15, 5404 (2019)
DOI: 10.1021/acs.jctc.9b00715

20. Shoji Ishibashi, Akira Uedono, Hiori Kino, Takashi Miyake, and Kiyoyuki Terakura
"Computational study of positron annihilation parameters for cation mono-vacancies and vacancy complexes in nitride semiconductor alloys"
J. Phys.: Condens. Matter 31, 475401 (2019)
DOI: 10.1088/1361-648X/ab35a4

21. Hisaaki Tanaka, Ayato Wakamatsu, Masahiro Kondo, Shinya Kawamura, Shin-ichi Kuroda, Yukihiro Shimoi, Won-Tae Park, Yong-Young Noh, and Taishi Takenobu
"Microscopic observation of efficient charge transport processes across domain boundaries in donor-acceptor-type conjugated polymers"
Commun. Phys. 2, 96 (2019)
DOI: 10.1038/s42005-019-0196-7

22. Hiroki Katow and Yoshiyuki Miyamoto
"Ab initio approach to lattice softening of an Al slab driven by collective electronic excitations after ultrashort laser pulse irradiation"
Phys. Rev. B 100, 85417 (2019)
DOI: 10.1103/PhysRevB.100.085417

23. Keitaro Takahashi, Yuki Ishino, Wataru Murata, Yasuhiro Umebayashi, Seiji Tsuzuki, Masayoshi Watanabe, Hiromitsu Takaba and Shiro Seki
"Physicochemical compatibility of highly- concentrated solvate ionic liquids and a low-viscosity solvent"
RSC Adv. 9, 24922 (2019)
DOI: 10.1039/C9RA04797B

24. Massimiliano Bonomi, Giovanni Bussi, Carlo Camilloni, Gareth A. Tribello, Pavel Banáš, Alessandro Barducci, Mattia Bernetti, Peter G. Bolhuis, Sandro Bottaro, Davide Branduardi, Riccardo Capelli, Paolo Carloni, Michele Ceriotti, Andrea Cesari, Haochuan Chen, Wei Chen, Francesco Colizzi, Sandip De, Marco De La Pierre, Davide Donadio, Viktor Drobot, Bernd Ensing, Andrew L. Ferguson, Marta Filizola, James S. Fraser, Haohao Fu, Piero Gasparotto, Francesco Luigi Gervasio, Federico Giberti, Alejandro Gil-Ley, Toni Giorgino, Gabriella T. Heller, Glen M. Hocky, Marcella Iannuzzi, Michele Invernizzi, Kim E. Jelfs, Alexander Jussupow, Evgeny Kirilin, Alessandro Laio, Vittorio Limongelli, Kresten Lindorff-Larsen, Thomas Löhr, Fabrizio Marinelli, Layla Martin-Samos, Matteo Masetti, Ralf Meyer, Angelos Michaelides, Carla Molteni, Tetsuya Morishita, Marco Nava, Cristina Paissoni, Elena Papaleo, Michele Parrinello, Jim Pfaendtner, Pablo Piaggi, GiovanniMaria Piccini, Adriana Pietropaolo, Fabio Pietrucci, Silvio Pipolo, Davide Provasi, David Quigley, Paolo Raiteri, Stefano Raniolo, Jakub Rydzewski, Matteo Salvalaglio, Gabriele Cesare Sosso, Vojtěch Spiwok, Jiří Šponer, David W. H. Swenson, Pratyush Tiwary, Omar Valsson, Michele Vendruscolo, Gregory A. Voth, and Andrew White
"Promoting transparency and reproducibility in enhanced molecular simulations"
Nat. Methods 16, 670 (2019)
DOI: 10.1038/s41592-019-0506-8

25. Eri Hayashi, Kei Hashimoto, Morgan L. Thomas, Seiji Tsuzuki and Masayoshi Watanabe
"Role of Cation Structure in CO₂ Separation by Ionic Liquid/Sulfonated Polyimide Composite Membrane"
Membranes 9, 81 (2019)
DOI: 10.3390/membranes9070081

26. Dmitri G. Fedorov, Anton Brekhov, Vladimir Mironov, and Yuri Alexeev
"Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed With the Fragment Molecular Orbital Method"
J. Phys. Chem. A 123, 6281 (2019)
DOI: 10.1021/acs.jpca.9b04936

27. Erdal Ozdemir, Masahiro Kondo, Nejdet Erkan, and Koji Okamoto
"CFD based wall condensation model for evaluating PCV conditions in Fukushima Daiichi Unit-1"
Nucl. Eng. Des. 352, 110170 (2019)
DOI: 10.1016/j.nucengdes.2019.110170

28. Tarojiro Matsumura, Naoka Nagamura, Shotaro Akaho, Kenji Nagata, and Yasunobu Ando
"Spectrum adapted the expectation-maximization algorithm for high- throughput peak shift analysis"
Sci. Technol. Adv. Mat. 20, 733 (2019)
DOI: 10.1080/14686996.2019.1620123

29. Katsumi Hagita and Hiroshi Morita
"Effects of Polymer/Filler Interactions on Glass Transition Temperatures of Filler-Filled Polymer Nanocomposites"
Polymer 178, 121615 (2019)
DOI: 10.1016/j.polymer.2019.121615

30. Duong-Nguyen Nguyen, Tien-Lam Pham, Viet-Cuong Nguyen, Hiori Kino, Takashi Miyake, and Hieu-Chi Dam
"Ensemble learning reveals dissimilarity between rare-earth transition-metal binary alloys with respect to the Curie temperature"
J. Phys. Mater. 2, 34009 (2019)
DOI: 10.1088/2515-7639/ab1738

31. Megumi Kayanuma, Mitsuo Shoji, Kenji Furuya, Katsumasa Kamiya, Yuri Aikawa, Masayuki Umemura, and Yasuteru Shigeta
"First-Principles Study of the Reaction Mechanism of CHO plus H on Graphene Surface"
J. Phys. Chem. A 123, 5633 (2019)
DOI: 10.1021/acs.jpca.9b02345

32. Tatsuhiko Shirai and Takenobu Nakamura
"Microscopic Description of Yielding in Glass Based on Persistent Homology"
J. Phys. Soc. Jpn. 88, 74801 (2019)
DOI: 10.7566/JPSJ.88.074801

33. Kijae Kim, Yasunobu Ando, Akira Sugahara, Seongjae Ko, Yuki Yamada, Minoru Otani, Masashi Okubo, and Atsuo Yamada
"Dense Charge Accumulation in MXene with a Hydrate-Melt Electrolyte"
Chem. Mater. 31, 5190 (2019)
DOI: 10.1021/acs.chemmater.9b01334

34. Satoshi Kaneko, Enrique Montes, Sho Suzuki, Shintaro Fujii, Tomoaki Nishino, Kazuhito Tsukagoshi, Katsuyoshi Ikeda, Hideaki Kano, Hisao Nakamura, Héctor Vázquez, and Manabu Kiguchi
"Identifying the Molecular Adsorption Site of a Single Molecule Junction Through Combined Raman and Conductance Studies"
Chem. Sci. 10, 6261 (2019)
DOI: 10.1039/C9SC00701F

35. Dale A. Osborne, Tetsuya Morishita, Sherif Abdulkader Tawfik, Tomoe Yayama, and Michelle J. S. Spencer
"Adsorption of Toxic Gases on Silicene/Ag(111)"
Phys. Chem. Chem. Phys. 21, 17521 (2019)
DOI: 10.1039/C9CP01901D

36. Hiroya Nakata and Dmitri G. Fedorov
"Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method"
Phys. Chem. Chem. Phys. 21, 13641 (2019)
DOI: 10.1039/C9CP00940J

37. Akira Uedono, Hiroko Iguchi, Tetsuo Narita, Keita Kataoka, Werner Egger, Tönjes Koschine, Christoph Hugenschmidt, Marcel Dickmann, Kohei Shima, Kazunobu Kojima, Shigefusa F. Chichibu, and Shoji Ishibashi
"Annealing Behavior of Vacancy-Type Defects in Mg- and H-Implanted GaN Studied Using Monoenergetic Positron Beams"
Phys. Status Solidi B 256, 1900104 (2019)
DOI: 10.1002/pssb.201900104

38. Hiroshi Shinaoka, Yukitoshi Motome, Takashi Miyake,　Shoji Ishibashi and Philipp Werner
"First-principles studies of spin-orbital physics in pyrochlore oxides"
J. Phys.: Condens. Matter 31, 323001 (2019)
DOI: 10.1088/1361-648X/ab162f

39. Taro Fukazawa, Yosuke Harashima, Zhufeng Hou, and Takashi Miyake
"Bayesian optimization of chemical composition: a comprehensive framework and its application to RFe₁₂-type magnet compounds"
Phys. Rev. Mater. 3, 053807 (2019)
DOI: 10.1103/PhysRevMaterials.3.053807

40. Tomoe Yayama, Anh Khoa Augustin Lu, Tetsuya Morishita, and Takeshi Nakanishi
"First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect"
Jpn. J. Appl. Phys. 58, SCCB35 (2019)
DOI: 10.7567/1347-4065/ab06b2

41. Shigefusa F. Chichibu, Kohei Shima, Kazunobu Kojima, Shin-ya Takashima, Katsunori Ueno, Masaharu Edo, Hiroko Iguchi, Tetsuo Narita, Keita Kataoka, Shoji Ishibashi and Akira Uedono
"Room temperature photoluminescence lifetime for the near-band-edge emission of epitaxial and ion-implanted GaN on GaN structures"
Jpn. J. Appl. Phys. 58, SC0802 (2019)
DOI: 10.7567/1347-4065/ab0d06

42. Yusuke Yasuda, Masatoshi Toda, Koichi Mayumi, Hideaki Yokoyama, Hiroshi Morita, and Kohzo Ito
"Sliding Dynamics of Ring on Polymer in Rotaxane: a Coarse-Grained Molecular Dynamics Simulation Study"
Macromolecules 52, 3787 (2019)
DOI: 10.1021/acs.macromol.9b00118

43. Shinji Yamada, Yuki Oshima, Yuka Fujita, and Seiji Tsuzuki
"The tetraalkylammonium-accelerated Norrish-Yang photocyclization of 2-substituted acetophenones"
Tetrahedron Lett. 60, 1543 (2019)
DOI: 10.1016/j.tetlet.2019.05.005

44. Eri Hayashi, Morgan L. Thomas, Kei Hashimoto, Seiji Tsuzuki, Akika Ito, and Masayoshi Watanabe
"Application of Protic Ionic Liquids to CO₂ Separation in a Sulfonated Polyimide-Derived Ion Gel Membrane"
ACS Appl. Mater. 1, 1579 (2019)
DOI: 10.1021/acsapm.9b00383

45. Yuki Ishino, Keitaro Takahashi, Wataru Murata, Yasuhiro Umebayashi, Seiji Tsuzuki, Masayoshi Watanabe, Minori Kamaya, and Shiro Seki
"Effect of Electrolyte Composition on Performance and Stability of Lithium-Sulfur Batteries"
Energy. Technol. 7, 1900197 (2019)
DOI: 10.1002/ente.201900197

46. Akira Uedono, Alexandra-Madalina Siladie, Julien Pernot, Bruno Daudin, and Shoji Ishibashi
"Vacancy-type defects in GaN self-assembled nanowires probed using monoenergetic positron beam"
J. Appl. Phys. 125, 175705 (2019)
DOI: 10.1063/1.5088653

47. Vladimir Mironov, Yuri Alexeev, and Dmitri G. Fedorov
"Multi-threaded parallelization of the energy and analytic gradient in the fragment molecular orbital method"
Int. J. Quantum Chem. 119, e25937 (2019)
DOI: 10.1002/qua.25937

48. Alexander Heifetz, Tim James, Michelle Southey, Inaki Morao, Matteo Aldeghi, Laurie Sarrat, Dmitri G. Fedorov, Mike J. Bodkin,and Andrea Townsend-Nicholson
"Characterising GPCR-ligand Interactions Using a Fragment Molecular Orbital-Based Approach"
Curr. Opin. Struct. Biol. 55, 85 (2019)
DOI: 10.1016/j.sbi.2019.03.021

49. Yoshiyuki Miyamoto, Hong Zhang, Xinlu Cheng, and Angel Rubio
"Ab initio simulation of laser-induced water decomposition close to carbon nanotubes"
Phys. Rev. B 99, 165424 (2019)
DOI: 10.1103/PhysRevB.99.165424

50. Van Quan Vuong, Yoshio Nishimoto, Dmitri G. Fedorov, Bobby G. Sumpter, Thomas A. Niehaus, and Stephan Irle
"The Fragment Molecular Orbital Method Based on Long-range Corrected Density-Functional Tight-Binding"
J. Chem. Theory Comput. 15, 3008 (2019)
DOI: 10.1021/acs.jctc.9b00108

51. Albert S. Lee, Yoong-Kee Choe, Ivana Matanovic, and Yu Seung Kim
"The energetics of phosphoric acid interactions reveals a new acid loss mechanism"
J. Mater. Chem. A 7, 9867 (2019)
DOI: 10.1039/C9TA01756A

52. Patrick D. Taylor, Dale A. Osborne, Sherif Abdulkader Tawfik, Tetsuya Morishita, and Michelle J. S. Spencer
"Tuning the work function of the silicene/4 x 4 Ag(111) surface"
Phys. Chem. Chem. Phys. 21, 7165 (2019)
DOI: 10.1039/C9CP00424F

53. Y. Kikkawa, M. Nagasaki, E. Koyama, S. Tsuzuki, and K. Hiratani
"Hexagonal array formation by intermolecular halogen bonding using a binary blend of linear building blocks: STM study"
Chem. Commun. 55, 3955 (2019)
DOI: 10.1039/C9CC00532C

54. Yohsuke Nikawa A, Seiji Tsuzuki B, Hiroyuki Ohno, and Kyoko Fujita
"Hydration states of cholinium phosphate-type ionic liquids as a function of water contents"
Aust. J. Chem. 72, 392 (2019)
DOI: 10.1071/CH18381

55. Taro Fukazawa, Hisazumi Akai, Yosuke Harashima, and Takashi Miyake
"Curie temperature of Sm₂Fe₁₇ and Nd₂Fe₁₄B: a first-principles study"
IEEE T. Magn. 55, 2101305 (2019)
DOI: 10.1109/TMAG.2019.2895669

56. Yoshiyuki Miyamoto
"Non-thermal Lattice Dynamics in α-Quartz Induced by Femtosecond Laser Pulses: An Ab Initio Study"
AIP Adv. 9, 025217 (2019)
DOI: 10.1063/1.5085790

57. Akira Sugahara, Yasunobu Ando, Satoshi Kajiyama, Koji Yazawa, Kazuma Gotoh, Minoru Otani, Masashi Okubo & Atsuo Yamada
"Negative dielectric constant of water confined in nanosheets"
Nat. Commun. 10, 850 (2019)
DOI: 10.1038/s41467-019-08789-8

58. Kengo Nishio, Anh Khoa Augustin Lu, and Takehide Miyazaki
"Entropy-driven docosahedral short-range order in simple liquids and glasses"
Phys. Rev. E 99, 022121 (2019)
DOI: 10.1103/PhysRevE.99.022121

59. Yueqi Li, Marius Buerkle, Guangfeng Li, Ali Rostamian, Hui Wang, Zixiao Wang, David R. Bowler, Tsuyoshi Miyazaki, Limin Xiang, Yoshihiro Asai, Gang Zhou, and Nongjian Tao
"Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport"
Nat. Mater. 18, 357 (2019)
DOI: 10.1038/s41563-018-0280-5

60. Biao Zhou, Shoji Ishibashi, Tatsuru Ishii, Takahiko Sekine, Ryosuke Takehara, Kazuya Miyagawa, Kazushi Kanoda, Eiji Nishiborid, and Akiko Kobayashi
"Single-component molecular conductor [Pt(dmdt)(2)]-a three-dimensional ambient-pressure molecular Dirac electron system"
Chem. Commun. 55, 3327 (2019)
DOI: 10.1039/C9CC00218A

61. Valeria Butera, Norihisa Fukaya, Jun‐Chul Choi, Kazuhiko Sato, and Yoong‐Kee Choe
"Mechanistic Details on the Conversion of Si-O to Si-C Bonds using Metal Hydrides: A Density Functional Theory Study"
Eur. J. Inorg. Chem. 2019, 1335 (2019)
DOI: 10.1002/ejic.201900039

62. Philip Bartlett, Alexandra I. Berg, Marco Bernasconi, Simon Brown, Geoffrey Burr, Cina Foroutan-Nejad, Ella Gale, Ruomeng Huang, Daniele Ielmini, Gabriela Kissling, Vladimir Kolosov, Michael Kozicki, Hisao Nakamura, Konstantin Rushchanskii, Martin Salinga, Alexander Shluger, Damien Thompson, Ilia Valov, Wei Wang, Rainer Waser, and R. Stanley Williams
"Phase-change memories (PCM) - Experiments and modelling: general discussion"
Faraday Discuss. 213, 393 (2019)
DOI: 10.1039/C8FD90064G

63. Takuya Minami, Masaaki Kawata, Toshio Fujita, Katsumi Murofushi, Hiroshi Uchida, Kazuhiro Omori, Yoshishige Okuno
"Prediction of repeat unit of optimal polymer by Bayesian optimization"
MRS Advances 4, 1125 (2019)
DOI: 10.1557/adv.2019.57

64. Toshiaki Miura, Maki Funada, Yukihiro Shimoi, and Hiroshi Morita
"Simulation Study of the Effects of Nanoporous Structures on Mechanical Properties at Polymer-Metal Interfaces"
J. Phys. Chem. B 123, 1161 (2019)
DOI: 10.1021/acs.jpcb.8b10556

65. Toshiyuki Sasaki, Mikiji Miyata, Seiji Tsuzuki, and Hisako Sato
"Experimental and Theoretical Analysis of Two-Fold Helix-Based Chiral Crystallization by Confined Interhelical CH/π Contacts"
Cryst. Growth Des. 19, 1411 (2019)
DOI: 10.1021/acs.cgd.8b01815

66. Shiro Seki, Nobuyuki Serizawa, Shimpei Ono, Katsuhito Takei, Kikuko Hayamizu, Seiji Tsuzuki, and Yasuhiro Umebayashi
"Densities, Viscosities, and Refractive Indices of Binary Room-Temperature Ionic Liquids with Common Cations/Anions"
J. Chem. Eng. Data 64, 433 (2019)
DOI: 10.1021/acs.jced.8b00334

67. Thi Viet Bac Phung, Hiroshi Ogawa, Van An Dinh, Oanh Hoang Nguyen, Yoji Shibutani, Kohta Asano, Yumiko Nakamura, and Etsuo Akiba
"Effects of substitutional Mo and Cr on site occupation and diffusion of hydrogen in the beta-phase vanadium hydride by first principles calculations"
Theor. Chem. Acc. 138, 16 (2019)
DOI: 10.1007/s00214-018-2405-y

68. Norihisa Fukaya, Tomoteru Mizusaki, Kouhei Hatakeyama, Yuto Seo, Yuuya Inaba, Kazuhiro Matsumoto, Vladimir Ya. Lee, Yukio Takagi, Junpei Kuwabara, Takaki Kanbara, Yoong-Kee Choe, and Jun-Chul Choi
"[Pd(4-R₃Si-IPr)(allyl)Cl], A Family of Silyl-substituted Pd-NHC Complexes: Catalytic Systems for the Buchwald-Hartwig Amination"
Organometallics 38, 375 (2019)
DOI: 10.1021/acs.organomet.8b00757

69. Anh Khoa Augustin Lu , Tomoe Yayama, Tetsuya Morishita, Michelle J. S. Spencer, and Takeshi Nakanishi
"Uncovering New Buckled Structures of Bilayer GaN: a First-principles Study"
J. Phys. Chem. C 123, 1939 (2019)
DOI: 10.1021/acs.jpcc.8b09973

70. Sachio Horiuchi, Shoji Ishibashi, Satoshi Inada, and Shigenobu Aoyagi
"Hydrogen-Bonded Architectures and Field-Induced Polarization Switching in Bridged Bis(benzimidazole) Crystals"
Cryst. Growth Des. 19, 328 (2019)
DOI: 10.1021/acs.cgd.8b01436

71. Muhammed Shah Miran, Mahfuzul Hoque, Tomohiro Yasuda, Seiji Tsuzuki, Kazuhide Ueno, and Masayoshi Watanabe
"Key factor governing the physicochemical properties and extent of proton transfer in protic ionic liquids: Δ pK_a or chemical structure?"
Phys. Chem. Chem. Phys. 21, 418 (2019)
DOI: 10.1039/C8CP06973E

72. Vladimir Mironov, Yuri Alexeev, Vikram Khipple Mulligan, and Dmitri G. Fedorov
"A systematic study of minima in alanine dipeptide"
J. Comput. Chem. 40, 297 (2019)
DOI: 10.1002/jcc.25589

73. Taro Fukazawa, Hisazumi Akai, Yosuke Harashima, and Takashi Miyake
"First-principles study of spin-wave dispersion in Sm(Fe_1-xCo_x)₁₂"
J. Magn. Magn. Mater. 469, 296 (2019)
DOI: 10.1016/j.jmmm.2018.08.071

74. Nobuki Inoue and Hisao Nakamura
"Structural transition pathway and bipolar switching of the GeTe-Sb₂Te₃ superlattice as interfacial phase-change memory"
Faraday Discuss. 213, 303 (2019)
DOI: 10.1039/C8FD00093J

2018

1. Hiroaki Saito, Tetsuya Morishita, Taku Mizukami, Ken-ichi Nishiyama, Kazutomo Kawaguchi, and Hidemi Nagao
"Molecular dynamics study of binary POPC bilayers: molecular condensing effects on membrane structure and dynamics"
J. of Phys.: Conf. Ser. 1136, 012022 (2018)
DOI: 10.1088/1742-6596/1136/1/012022

2. Tomohiro Seko, Masatoshi Toda, and Hiroshi Morita
"Model Development and Analysis of the Mechanical Properties of a Polyimide Using Coarse-grained Molecular Dynamics Simulation"
J. Imag. Soc. Jpn. 57, 706 (2018)
DOI: 10.11370/isj.57.706

3. Masatoshi Toda and Hiroshi Morita
"Rubber Elasticity of Realizable Ideal Networks"
AIP Advances 8, 125005 (2018)
DOI: 10.1063/1.5061686

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)
DOI: 10.1039/C8CP04508A

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)
DOI: 10.1021/acs.jpcb.8b09439

6. Hieu Chi Dam, Viet Cuong Nguyen, Tien Lam Pham, Anh Tuan Nguyen, Kiyoyuki Terakura, Takashi Miyake, and Hiori Kino
"Important descriptors and descriptor groups of Curie temperatures of rare-earth transition-metal binary alloys"
J. Phys. Soc. Jpn. 87, 113801 (2018)
DOI: 10.7566/JPSJ.87.113801

7. Tomohiro Sawada
"Interface-reproducing capturing (IRC) technique for fluid-structure interaction: Methods and applications"
Frontiers in Computational Fluid-Structure Interaction and Flow Simulation, edited by Tayfun E. Tezduyar (Springer, 2018), pp. 435-480.
DOI: 10.1007/978-3-319-96469-0_11

8. Yosuke Harashima, Taro Fukazawa, Hiori Kino, and Takashi Miyake
"Effect of R-site substitution and pressure on stability of RFe₁₂: A first-principles study"
J. Appl. Phys. 124, 163902 (2018)
DOI: 10.1063/1.5050057

9. Marius Bürkle and Yoshihiro Asai
"How To Probe the Limits of the Wiedemann-Franz Law at Nanoscale"
Nano Lett. 18, 7358 (2018)
DOI: 10.1021/acs.nanolett.8b03651

10. Matthew Addicoat, Claire S. Adjiman, Mihails Arhangelskis, Gregory J. O. Beran, Jan Gerit Brandenburg, Doris E. Braun, Virginia Burger, Asbjoern Burow, Christopher Collins, Andrew Cooper, Graeme M. Day, Volker L. Deringer, Matthew S Dyer, Alan Hare, Kim E. Jelfs, Julian Keupp, Stefanos Konstantinopoulos, Yi Li, Yanming Ma, Noa Marom, David McKay, Caroline Mellot-Draznieks, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Sarah L. Price, Susan Reutzel-Edens, Michael Ruggiero, German Sastre, Rochus Schmid, Julia Schmidt, J. Christian Schön, Peter Spackman, Seiji Tsuzuki, Scott M. Woodley, Shiyue Yang, and Qiang Zhu
"Structure searching methods: general discussion"
Faraday Discuss. 211, 133 (2018)
DOI: 10.1039/C8FD90030B

11. Matthew Addicoat, Claire S. Adjiman, Mihails Arhangelskis, Gregory J. O. Beran, David Bowskill, Jan Gerit Brandenburg, Doris E. Braun, Virginia Burger, Jason Cole, Aurora J. Cruz-Cabeza, Graeme M. Day, Volker L. Deringer, Rui Guo, Alan Hare, Julian Helfferich, Johannes Hoja, Luca Iuzzolino, Samuel Jobbins, Noa Marom, David McKay, John B. O. Mitchell, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Pablo Piaggi, Sarah L. Price, Susan Reutzel-Edens, Ivo Rietveld, Michael Ruggiero, Matthew R. Ryder, German Sastre, J. Christian Schön, Christopher Taylor, Alexandre Tkatchenko, Seiji Tsuzuki, Joost van den Ende, Scott M. Woodley, Grahame Woollam, and Qiang Zhu
"Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion"
Faraday Discuss. 211, 325 (2018)
DOI: 10.1039/C8FD90031K

12. Akira Takahashi, Hisashi Tanaka, Kimitaka Minami, Keiko Noda, Manabu Ishizaki, Masato Kurihara, Hiroshi Ogawa, and Tohru Kawamoto
"Unveiling Cs-adsorption mechanism of Prussian blue analogs: Cs⁺-percolation via vacancies to complete dehydrated state"
RSC Adv. 8, 34808 (2018)
DOI: 10.1039/c8ra06377j

13. Hiroya Nakata and Dmitri G. Fedorov
"Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method"
J. Comput. Chem. 39, 2039 (2018)
DOI: 10.1002/jcc.25360

14. Cheng Zhan, Tuan Anh Pham, Maira R. Cerón, Patrick G. Campbell, Vedasri Vedharathinam, Minoru Otani, De-en Jiang, Juergen Biener, Brandon C. Wood, and Monika Biener
"Origins and Implications of Interfacial Capacitance Enhancements in C₆₀-Modified Graphene Supercapacitors"
ACS Appl. Mater. Interfaces 10, 36860 (2018)
DOI: 10.1021/acsami.8b10349

15. Claire S. Adjiman, Jan Gerit Brandenburg, Doris E. Braun, Jason Cole, Christopher Collins, Andrew I. Cooper, Aurora J. Cruz-Cabeza, Graeme M. Day, Marta Dudek, Alan Hare, Luca Iuzzolino, David McKay, John B. O. Mitchell, Sharmarke Mohamed, Sridhar Neelamraju, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Sarah L. Price, Angeles Pulido, Susan Reutzel-Edens, Ivo Rietveld, Michael T. Ruggiero, J. Christian Schön, Seiji Tsuzuki, Joost van den Ende, Grahame Woollam, and Qiang Zhu
"Applications of crystal structure prediction - organic molecular structures: general discussion"
Faraday Discuss. 211, 493 (2018)
DOI: 10.1039/C8FD90032A

16. Yoshiyuki Miyamoto
"Electron dynamics on gold surfaces driven by short laser pulses"
Eur. Phys. J. B 91, 228 (2018)
DOI: 10.1140/epjb/e2018-90091-y

17. D. Santos-Cottin, Y. Klein, Ph. Werner, T. Miyake, L. de' Medici, A. Gauzzi, R. P. S. M. Lobo, and M. Casula
"Linear behavior of the optical conductivity and incoherent charge transport in BaCoS₂"
Phys. Rev. Mater. 2, 105001 (2018)
DOI: 10.1103/PhysRevMaterials.2.105001

18. Akira Uedono, Taketoshi Tanaka, Norikazu Ito, Ken Nakahara, Werner Egger, Christoph Hugenschmidt, Shoji Ishibashi and Masatomo Sumiya
"Vacancy-Type Defects and Their Carrier Trapping Properties in GaN Studied by Monoenergetic Positron Beams"
ECS Trans. 86, 149 (2018)
DOI: 10.1149/08610.0149ecst

19. Hiroshi Abe, Seiji Tsuzuki, and Shinichiro Ozawa
"Anion effects on amorphization and crystallization in room-temperature ionic liquids"
Chem. Phys. Lett. 712, 30 (2018)
DOI: 10.1016/j.cplett.2018.09.046

20. Jun Haruyama, Tamio Ikeshoji, and Minoru Otani
"Electrode potential from density functional theory calculations combined with implicit solvation theory"
Phys. Rev. Mater. 2, 095801 (2018)
DOI: 10.1103/PhysRevMaterials.2.095801

21. Yoriko Sonoda, Norimitsu Tohnai, Ying Zhou, Yukihiro Shimoi, and Reiko Azumi
"Structures and Fluorescence Properties for the Crystals, Powders, and Thin Films of Dithienylhexatrienes: Effects of Positional Isomerism"
Cryst. Growth Des. 18, 6477 (2018)
DOI: 10.1021/acs.cgd.8b00509

22. Chikara Sato, Takao Shinkawa, Mari Sato, Masataka Ohashi, Mitsuru Ikeda, Masaaki Kawata, Kazuhiro Mio, and Masanori Koshino
"Structural Biology Using Electron Microscopy"
Plant Structural Biology: Hormonal Regulations, edited by Jan Hejátko and Toshio Hakoshima (Springer, 2018), pp. 249-276.
DOI: 10.1007/978-3-319-91352-0_13

23. Yuta Toga, Masamichi Nishino, Seiji Miyashita, Takashi Miyake and Akimasa Sakuma
"Anisotropy of exchange stiffness based on atomic-scale magnetic properties in the rare-earth permanent magnet Nd₂Fe₁₄B"
Phys. Rev. B 98, 054418 (2018)
DOI: 10.1103/PhysRevB.98.054418

24. Yuan-yuan Zhao, Makoto Yamaguchi, Eiji Tsuchida, Yoong-Kee Choe, and Tamio Ikeshoji
"DFT Studies of Perfluorosulfonic Acid Ionomer Degradation in Fuel Cells"
J. Phys. Chem. C 122, 20135 (2018)
DOI: 10.1021/acs.jpcc.8b05908

25. Jia-He Lin, Hong Zhang, Bo-feng Zhang, Jimin Zhao, Yoshiyuki Miyamoto, and Xinlu Cheng
"Ultrafast Laser Pulses Induced Insulator-Metal Transition and Multiple Plasmons in Barium Titanate Quantum Dots"
J. Phys. Chem. C 122, 19992 (2018)
DOI: 10.1021/acs.jpcc.8b05616

26. Kazuaki Z. Takahashi, Takuma Nozawa, and Kenji Yasuoka
"A fast and accurate computational method for the linear-combination-based isotropic periodic sum"
Sci. Rep. 8, 11880 (2018)
DOI: 10.1038/s41598-018-30364-2

27. Yasutomi Tatetsu, Yosuke Harashima, Takashi Miyake, and Yoshihiro Gohda
"Role of typical elements in Nd₂Fe₁₄X (X=B, C, N, O, F)"
Phys. Rev. Mater. 2, 074410 (2018)
DOI: 10.1103/PhysRevMaterials.2.074410

28. Takuya Saito, Jiandong Wang, Etsuko Tokunaga, Seiji Tsuzuki, and Norio Shibata
"Direct nucleophilic trifluoromethylation of carbonyl compounds by potent greenhouse gas, fluoroform: Improving the reactivity of anionoid trifluoromethyl species in glymes"
Sci. Rep. 8, 11501 (2018)
DOI: 10.1038/s41598-018-29748-1

29. M. Matsuda, F. K. Lin, R. Yu, J.-G. Cheng, W. Wu, J. P. Sun, J. H. Zhang, P. J. Sun, K. Matsubayashi, T. Miyake, T. Kato, J.-Q. Yan, M. B. Stone, Qimiao Si, J. L. Luo, and Y. Uwatoko
"Evolution of Magnetic Double Helix and Quantum Criticality near a Dome of Superconductivity in CrAs"
Phys. Rev. X 8, 031017 (2018)
DOI: 10.1103/PhysRevX.8.031017

30. Tetsuya Morishita, Takenobu Nakamura, Wataru Shinoda, and Atsushi M. Ito
"Isokinetic approach in logarithmic mean-force dynamics for on-the-fly free energy reconstruction"
Chem. Phys. Lett. 706, 633 (2018)
DOI: 10.1016/j.cplett.2018.07.011

31. Shoshi Terada, Hiroko Susa, Seiji Tsuzuki, Toshihiko Mandai, Kazuhide Ueno, Kaoru Dokko, and Masayoshi Watanabe
"Glyme-Sodium Bis(fluorosulfonyl)amide Complex Electrolytes for Sodium Ion Batteries"
J. Phys. Chem. C 122, 16589 (2018)
DOI: 10.1021/acs.jpcc.8b04367

32. Dmitri G. Fedorov, Jimmy C. Kromann, and Jan H. Jensen
"Empirical corrections and pair interaction energies in the fragment molecular orbital method"
Chem. Phys. Lett. 706, 328 (2018)
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33. Seiichi Koshizuka, Kazuya Shibata, Masahiro Kondo, and Takuya Matsunaga
"Moving Particle Semi-implicit Method, 3.6 Structual Analysis & 5. Surface Tension Models in Particle Methods"
Moving Particle Semi-implicit Method (Elsevier, 2018).
DOI: 10.1016/C2016-0-03952-9

34. Valeria Butera, Norihisa Fukaya, Jun-Chul Choi, Kazuhiko Sato, and Yoong-Kee Choe
"Alkoxysilane production from silica and dimethylcarbonate catalyzed by alkali bases: A quantum chemical investigation of the reaction mechanism"
Inorg. Chim. Acta 482, 70 (2018)
DOI: 10.1016/j.ica.2018.05.036

35. Tien-Lam Pham, Nguyen-Duong Nguyen, Van-Doan Nguyen, Hiori Kino, Takashi Miyake, and Hieu-Chi Dam
"Leaning structure-property relationship in crystalline materials: A study of lanthanide-transition metal alloys"
J. Chem. Phys. 148, 204106 (2018)
DOI: 10.1063/1.5021089

36. S. F. Chichibu, K. Shima, K. Kojima, S. Takashima, M. Edo, K. Ueno, S. Ishibashi, and A. Uedono
"Large electron capture-cross-section of the major nonradiative recombination centers in Mg-doped GaN epilayers grown on a GaN substrate"
Appl. Phys. Lett. 112, 211901 (2018)
DOI: 10.1063/1.5030645

37. Shoji Ishibashi, Sachio Horiuchi, and Reiji Kumai
"Computational findings of metastable ferroelectric phases of squaric acid"
Article: Phys. Rev. B 97, 184102 (2018)
Erratum: Phys. Rev. B 108, 059903 (2023)
DOI: Article: 10.1103/PhysRevB.97.184102
DOI: Erratum: 10.1103/PhysRevB.108.059903

38. Dmitri G. Fedorov
"Analysis of solute-solvent interactions using the solvation model density combined with the fragment molecular orbital method"
Chem. Phys. Lett. 702, 111 (2018)
DOI: 10.1016/j.cplett.2018.05.002

39. Shota Ueda, Byeongnam Jo, Masahiro Kondo, Nejdet Erkan, Takeshi Yajima, and Koji Okamoto
"Initial relocation behavior of control rod materials in boiling water reactors studied via time-resolved visualization"
Nucl. Eng. Des. 333, 99 (2018)
DOI: 10.1016/j.nucengdes.2018.04.006

40. Jun Haruyama, Tamio Ikeshoji, and Minoru Otani
"Analysis of Lithium Insertion/Desorption Reaction at Interfaces between Graphite Electrodes and Electrolyte Solution Using Density Functional + Implicit Solvation Theory"
J. Phys. Chem. C 122, 9804 (2018)
DOI: 10.1021/acs.jpcc.8b01979

41. Akira Uedono, Toshihide Nabatame, Werner Egger, Tönjes Koschine, Christoph Hugenschmidt, Marcel Dickmann, Masatomo Sumiya, and Shoji Ishibashi
"Vacancy-type defects in Al₂O₃/GaN structure probed by monoenergetic positron beams"
J. Appl. Phys. 123, 155302 (2018)
DOI: 10.1063/1.5026831

42. Sachio Horiuchi, Jun’ya Tsutsumi, Kensuke Kobayashi, Reiji Kumai, and Shoji Ishibashi
"Piezoelectricity of Strongly Polarized Ferroelectrics in Prototropic Organic Crystals"
J. Mater. Chem. C 6, 4714 (2018)
DOI: 10.1039/C8TC01046C

43. S. F. Chichibu, A. Uedono, K. Kojima, H. Ikeda, K. Fujito, S. Takashima, M. Edo, K. Ueno, and S. Ishibashi
"The origins and properties of intrinsic nonradiative recombination centers in wide bandgap GaN and AlGaN"
J. Appl. Phys. 123, 161413 (2018)
DOI: 10.1063/1.5012994

44. Takuma Nozawa, Kenji Yasuoka, and Kazuaki Z. Takahashi
"Critical test of isotropic periodic sum techniques with group-based cut-off schemes"
Sci. Rep. 8, 4185 (2018)
DOI: 10.1038/s41598-018-22514-3

45. Taro Fukazawa, Hisazumi Akai, Yosuke Harashima, and Takashi Miyake
"First-principles study of intersite magnetic couplings and Curie temperature in RFe_12-xCr_x (R = Y, Nd, Sm)"
J. Phys. Soc. Jpn. 87, 044706 (2018)
DOI: 10.7566/JPSJ.87.044706

46. Kensuke Kobayashi, Sachio Horiuchi, Shoji Ishibashi, Youichi Murakami, and Reiji Kumai
"Field-induced antipolar-polar structural transformation and giant electrostriction in organic crystal"
J. Am. Chem. Soc. 140, 3842 (2018)
DOI: 10.1021/jacs.7b13688

47. Tsukuru Ohwaki, Taisuke Ozaki, Yukihiro Okuno, Tamio Ikeshoji, Hideto Imai, and Minoru Otani
"Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics"
Phys. Chem. Chem. Phys. 20, 11586 (2018)
DOI: 10.1039/C7CP08569A

48. Shingo Ito, Dmitri G. Fedorov, Yuko Okamoto, and Stephan Irle
"Implementation of replica-exchange umbrella sampling in GAMESS"
Compuｔ. Phys. Commun. 228, 152 (2018)
DOI: 10.1016/j.cpc.2018.01.014

49. Shiro Seki, Kikuko Hayamizu, Seiji Tsuzuki, Keitaro Takahashi, Yuki Ishino, Masaki Kato, Erika Nozaki, Hikari Watanabe, and Yasuhiro Umebayashi
"Density, Viscosity, Ionic Conductivity, and Self-Diffusion Coefficient of Organic Liquid Electrolytes. 1. Propylene Carbonate + Li, Na, Mg and Ca Cation Salts"
J. Electrochem. Soc. 165, A542 (2018)
DOI: 10.1149/2.0081803jes

50. Yoshio Nishimoto and Dmitri G. Fedorov
"Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding"
J. Chem. Phys. 148, 064115 (2018)
DOI: 10.1063/1.5012935

51. Kei Hashimoto, Soma Suzuki, Morgan L. Thomas, Toshihiko Mandai, Seiji Tsuzuki, Kaoru Dokko, Masayoshi Watanabe
"Magnesium bis(trifluoromethanesulfonyl)amide complexes with triglyme and asymmetric homologues: phase behavior, coordination structures and melting point reduction"
Phys. Chem. Chem. Phys. 20, 7998 (2018)
DOI: 10.1039/c7cp08367j

52. Lele Li, Hong Zhang, Xinlu Cheng, and Yoshiyuki Miyamoto
"First-principles studies on 3d transition metal atom adsorbed twin graphene"
Appl. Surf. Sci. 441, 647 (2018)
DOI: 10.1016/j.apsusc.2018.02.075

53. Yusuke Kobayashi, Yuya Nakatsuji, Shanji Li, Seiji Tsuzuki, Yoshiji Takemoto
"Direct N-Glycofunctionalization of Amides with Glycosyl Trichloroacetimidate by Thiourea/Halogen Bond Donor Co-Catalysis"
Angew. Chem. Int. 57, 3646 (2018)
DOI: 10.1002/anie.201712726

54. Hideyuki Nakano, Hiroyuki Tetsuka, Michelle J. S. Spencer, and Tetsuya Morishita
"Chemical modification of group IV graphene analogs"
Sci. Technol. Adv. Mater. 19, 76 (2018)
DOI: 10.1080/14686996.2017.1422224

55. Akira Yada, Kenji Nagata, Yasunobu Ando, Tarojiro Matsumura, Sakina Ichinoseki, and Kazuhiko Sato
"Machine Learning Approach for Prediction of Reaction Yield with Simulated Catalyst Parameters"
Chem. Lett. 47, 284 (2018)
DOI: 10.1246/cl.171130

56. Takashi Miyake and Hisazumi Akai
"Quantum theory of rare-earth magnets"
J. Phys. Soc. Jpn. 87, 041009 (2018)
DOI: 10.7566/JPSJ.87.041009

57. Wataru Shinoda, Yuta Hatanaka, Masashi Hirakawa, Susumu Okazaki, Seiji Tsuzuki, Kazuhide Ueno, and Masayoshi Watanabe
"Molecular Dynamics Study of Thermodynamic Stability and Dynamics of Li[Glyme]⁺ Complex in Lithium-Glyme Solvate Ionic Liquids"
J. Chem. Phys. 148, 193809 (2018)
DOI: 10.1063/1.5009814

58. Yoshiyuki Miyamoto and Angel Rubio
"Application of the Real-Time Time-Dependent Density Functional Theory to Excited-State Dynamics of Molecules and 2D Materials"
J. Phys. Soc. Jpn. 87, 041016 (2018)
DOI: 10.7566/JPSJ.87.041016

59. Masami Aono, Hisashi Miyazaki, Takahiro Takekiyo, Seiji Tsuzuki, and Hiroshi Abe
"Optical absorption and photoconductivity in iodine-excess ionic liquids: the case of 1-alkyl-3-methyl imidazolium iodides"
Phys. Chem. Chem. Phys. 20, 5780 (2018)
DOI: 10.1039/C7CP07387A

60. Kengo Nishio, Tomoe Yayama, Takehide Miyazaki, Noriyuki Taoka, and Mitsuaki Shimizu
"Ultrathin silicon oxynitride layer on GaN for dangling-bond-free GaN/insulator interface"
Sci. Rep. 8, 1391 (2018)
DOI: 10.1038/s41598-018-19283-4

61. Kazuki Iwasaki, Seiji Tsuzuki, Tetsuya Tsuda, and Susumu Kuwabata
"Physicochemical Properties and Electrochemical Behavior of Systematically Functionalized Aryltrifluoroborate-Based Room-Temperature Ionic Liquids"
J. Phys. Chem. C 122, 3286 (2018)
DOI: 10.1021/acs.jpcc.7b12274

62. Kengo Nishio and Takehide Miyazaki
"Polyhedron and Polychoron codes for describing Atomic Arrangements"
Nanoinformatics, edited by Isao Tanaka (Springer, 2018), pp. 97-130.
DOI: 10.1007/978-981-10-7617-6_6

63. Tatsuki Kurokawa, Shigeki Kiyonaka, Eiji Nakata, Masayuki Endo, Shohei Koyama, Emiko Mori, Nam Ha Tran, Huyen Dinh, Yuki Suzuki, Kumi Hidaka, Masaaki Kawata, Chikara Sato, Hiroshi Sugiyama, Takashi Morii, and Yasuo Mori
"DNA Origami Scaffolds as Templates for Functional Tetrameric Kir3 K⁺ Channels"
Angew. Chem. Int. Ed. 57, 2586 (2018)
DOI: 10.1002/anie.201709982

64. Dmitri G. Fedorov and Kazuo Kitaura
"Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics"
J. Phys. Chem. A 122, 1781 (2018)
DOI: 10.1021/acs.jpca.7b12000

65. Yusuke Sugita, Takashi Miyake, and Yukitoshi Motome
"Multiple Dirac Cones and Topological Magnetism in Honeycomb-Monolayer Transition Metal Trichalcogenides"
Phys. Rev. B 97, 035125 (2018)
DOI: 10.1103/PhysRevB.97.035125

66. Mohammad A. Barique, Eiji Tsuchida, Akihiro Ohira, and Kohji Tashiro
"Effect of Elevated Temperatures on the States of Water and Their Correlation with the Proton Conductivity of Nafion"
ACS Omega 3, 349 (2018)
DOI: 10.1021/acsomega.7b01765

67. Kazuto Koike, Mitsuaki Yano, Shun-ichi Gonda, Akira Uedono, Shoji Ishibashi, Kazunobu Kojima, and Shigefusa F. Chichibu
"Polarity-dependence of the defect formation in c-axis oriented ZnO by the irradiation of an 8 MeV proton beam"
J. Appl. Phys. 123, 161562 (2018)
DOI: 10.1063/1.5010704

68. Toyokazu Ishida
"Computational analysis of carbohydrate recognition based on hybrid QM/MM modeling: a case study of norovirus capsid protein in complex with Lewis antigen"
Phys. Chem. Chem. Phys. 20, 4652 (2018)
DOI: 10.1039/C7CP07701G

69. Tomoki Yamashita, Nobuya Sato, Hiori Kino, Takashi Miyake, Koji Tsuda, and Tamio Oguchi
"Crystal structure prediction accelerated by Bayesian optimization"
Phys. Rev. Materials 2, 013803 (2018)
DOI: 10.1103/PhysRevMaterials.2.013803

70. Takahiro Ohkubo, Eiji Tsuchida, Kenzo Deguchi, Shinobu Ohki, Tadashi Shimizu, Toshiya Otomo, and Yasuhiko Iwadate
"Insights from ab initio molecular dynamics simulations for a multicomponent oxide glass"
J. Am. Ceram. Soc. 101, 1122 (2018)
DOI: 10.1111/jace.15269

71. Akira Uedono, Shinya Takashima, Masaharu Edo, Katsunori Ueno, Hideaki Matsuyama, Werner Egger, Tönjes Koschine, Christoph Hugenschmidt, Marcel Dickmann, Kazunobu Kojima, Shigefusa F. Chichibu, and Shoji Ishibashi
"Carrier trapping by vacancy-type defects in Mg-implanted GaN studied using monoenergetic positron beams"
Phys. Status Solidi B 255, 1700521 (2018)
DOI: 10.1002/pssb.201700521

72. Eiji Tsuchida
"Thermal Conductivity of Liquid Water from Reverse Nonequilibrium Ab Initio Molecular Dynamics"
J. Phys. Soc. Jpn. 87, 025001 (2018)
DOI: 10.7566/JPSJ.87.025001

73. Seiji Miyashita, Masamichi Nishino, Yuta Toga, Taichi Hinokihara, Takashi Miyake, Satoshi Hirosawa, and Akimasa Sakuma
"Perspectives of stochastic micromagnetism of Nd₂Fe₁₄B and computation of thermally activated process"
Scr. Mater. 154, 259 (2018)
DOI: 10.1016/j.scriptamat.2017.11.012

74. Tarojiro Matsumura, Tatsu Kuwatani, Yasunobu Ando, and Toshiaki Masuda
"Application of the inverse Batschelet distribution to measuring the preferred orientation of tourmaline grains"
J. Struct. Geol. 114, 288 (2018)
DOI: 10.1016/j.jsg.2017.12.011

75. Yuzo Kitazawa, Kaori Iwata, Ryosuke Kido, Satoru Imaizumi, Seiji Tsuzuki, Wataru Shinoda, Kazuhide Ueno, Toshihiko Mandai, Hisashi Kokubo, Kaoru Dokko, and Masayoshi Watanabe
"Polymer Electrolytes Containing Solvate Ionic Liquids: A New Approach To Achieve High Ionic Conductivity, Thermal Stability, and a Wide Potential Window"
Chem. Mater. 30, 252 (2018)
DOI: 10.1021/acs.chemmater.7b04274

76. Ichiro Hisaki, Nobuaki Ikenaka, Seiji Tsuzuki, and Norimitsu Tohnai
"Sterically Crowded Hydrogen-Bonded Hexagonal Network Frameworks"
Mater. Chem. Front. 2, 338 (2018)
DOI: 10.1039/C7QM00544J

77. Satoru Mori, Jiandong Wang, Etsuko Tokunaga, Motoo Shiro, Takashi Matsumoto, Seiji Tsuzuki, and Norio Shibata
"Trifluoroethoxy-coated Subphthalocyanines Attract Small Arenes in their π-Concave Cavity"
Chem. Plus. Chem. 83, 95 (2018)
DOI: 10.1002/cplu.201700508

78. Andrew Abbott, Matthew Addicoat, Leigh Aldous, Radha Gobinda Bhuin, Natalia Borisenko, José Nuno Canongia Lopes, Ryan Clark, Samuel Coles, Margarida Costa Gomes, Benjamin Cross, Jeffrey Everts, Millicent Firestone, Ramesh Gardas, Matthieu Gras, Simon Halstead, Christopher Hardacre, John Holbrey, Toshiyuki Itoh, Vladislav Ivaništšev, Johan Jacquemin, Philip Jessop, Robert Jones, Barbara Kirchner, Sichao Li, Ruth Lynden-Bell, Doug MacFarlane, Florian Maier, Markus Mezger, Agílio Pádua, Octavian D. Pavel, Susan Perkin, Simon Purcell, Mark Rutland, John M. Slattery, Sefik Suzer, Kazuhisa Tamura, Morgan L. Thomas, Shraeddha Tiwari, Seiji Tsuzuki, Betul Uralcan, William Wallace, Masayoshi Watanabe, and James Wishart
"Ionic liquids at interfaces: general discussion"
Faraday Discuss. 206, 549 (2018)
DOI: 10.1039/C7FD90094E

79. Ewa I. Chudyk, Laurie Sarrat, Matteo Aldeghi, Dmitri G. Fedorov, Mike J. Bodkin, Tim James, Michelle Southey, Roger Robinson, Inaki Morao, and Alexander Heifetz
"Exploring GPCR-ligand Interactions with the Fragment Molecular Orbital (FMO) Method"
Computational Methods for GPCR Drug Discovery, edited by Alexander Heifetz (Springer, 2018), pp. 179-195.
DOI: 10.1007/978-1-4939-7465-8_8

80. Matthew Addicoat, Rob Atkin, José Nuno Canongia Lopes, Margarida Costa Gomes, Millicent Firestone, Ramesh Gardas, Simon Halstead, Christopher Hardacre, Laurence J. Hardwick, John Holbrey, Patricia Hunt, Vladislav Ivaništšev, Johan Jacquemin, Robert Jones, Barbara Kirchner, Ruth Lynden-Bell, Doug MacFarlane, Guy Marlair, Himani Medhi, Markus Mezger, Agílio Pádua, Isabel Pantenburg, Susan Perkin, Joshua E. S. J. Reid, Mark Rutland, Satyen Saha, Karina Shimizu, John M. Slattery, Malgorzata Swadźba-Kwaśny, Shraeddha Tiwari, Seiji Tsuzuki, Betul Uralcan, Adriaan van den Bruinhorst, Masayoshi Watanabe, and James Wishart
"Structure and dynamics of ionic liquids: general discussion"
Faraday Discuss. 206 , 291 (2018)
DOI: 10.1039/C7FD90092A

81. Andrew Abbott, Hiroshi Abe, Leigh Aldous, Rob Atkin, Magdalena Bendová, Matteo Busato, José Nuno Canongia Lopes, Margarida Costa Gomes, Benjamin Cross, Carin Dietz, Jeffrey Everts, Millicent Firestone, Ramesh Gardas, Matthieu Gras, Tamar Greaves, Simon Halstead, Christopher Hardacre, Jason Harper, John Holbrey, Johan Jacquemin, Philip Jessop, Doug MacFarlane, Florian Maier, Himani Medhi, Markus Mezger, Agílio Pádua, Susan Perkin, Joshua E. S. J. Reid, Satyen Saha, John M. Slattery, Morgan L. Thomas, Shraeddha Tiwari, Seiji Tsuzuki, Betul Uralcan, Masayoshi Watanabe, James Wishart, and Tristan Youngs
"Phase behaviour and thermodynamics: general discussion"
Faraday Discuss. 206, 113 (2018)
DOI: 10.1039/C7FD90091K

82. S. Horiuchi, R. Kumai, and S. Ishibashi
"Strong Polarization Switching with Low-Energy Loss in Hydrogen-Bonded Organic Antiferroelectrics"
Chem. Sci. 9, 425 (2018)
DOI: 10.1039/c7sc03859c

83. Yoshihiro Kikkawa, Seiji Tsuzuki, Ayumi Kashiwada, and Kazuhisa Hiratani
"Self-assembled 2D patterns of structural isomers in isobutenyl compounds revealed by STM at solid/liquid interface"
Colloids Surf. A 537, 580 (2018)
DOI: 10.1016/j.colsurfa.2017.10.020

2017

1. Rina Takagi, Dita Puspita Sari, Saidah Sakinah Mohd-Tajudin, Retno Ashi, Isao Watanabe, Shoji Ishibashi, Kazuya Miyagawa, Satomi Ogura, Biao Zhou, Akiko Kobayashi, and Kazushi Kanoda
"Antiferromagnetic Mott insulating state in the single-component molecular material Pd(tmdt)₂"
Phys. Rev. B 96, 214432 (2017)
DOI: 10.1103/PhysRevB.96.214432

2. Takayuki Iwasaki, Yoshiyuki Miyamoto, Takashi Taniguchi, Petr Siyushev, Mathias H. Metsch, Fedor Jelezko, and Mutsuko Hatano
"Tin-Vacancy Quantum Emitters in Diamond"
Phys. Rev. Lett. 119, 253601 (2017)
DOI: 10.1103/PhysRevLett.119.253601

3. Hong Zhang, Yoshiyuki Miyamoto, and Xinlu Cheng
"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)
DOI: 10.1063/1.4998634

4. Wenwen Li, Yasunobu Ando, Emi Minamitani, and Satoshi Watanabe
"Study of Li atom diffusion in amorphous Li₃PO₄ with neural network potential"
J. Chem. Phys. 147, 214106 (2017)
DOI: 10.1063/1.4997242

5. Toyokazu Ishida
"Computational modeling of carbohydrate recognition in protein complex"
AIP Conf. Proc. 1906, 030021 (2017)
DOI: 10.1063/1.5012300

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)
DOI: 10.1063/1.5012311

7. Chikara Sato, Masaaki Kawata, Masataka Ohashi, Mitsuru Ikeda, Masanori Koshino, Toshiko Yamazawa, Tatsuhiko Ebihara, Mari Sato, and Nassirhadjy Memtily
"Microscopy of molecular complexes, cells and tissues in hydrophilic environments using Cryo-TEM and ASEM"
Microscopy 66, i38 (2017)
DOI: 10.1093/jmicro/dfx113

8. S. Ishibashi
"Two-component density functional study of positron-vacancy interaction in metals and semiconductors"
Acta Phys. Pol. A 132, 1602 (2017)
DOI: 10.12693/APhysPolA.132.1602

9. Tien Lam Pham, Hiori Kino, Kiyoyuki Terakura, Takashi Miyake, Koji Tsuda, Ichigaku Takigawa, and Hieu Chi Dam
"Machine learning reveals orbital interaction in materials"
Sci. Tech. Adv. Mater. 18, 756 (2017)
DOI: 10.1080/14686996.2017.1378060

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)
DOI: 10.7567/JJAP.56.111002

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)
DOI: 10.1103/PhysRevB.96.155132

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)
DOI: 10.5796/electrochemistry.85.680

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)
DOI: 10.1016/j.molliq.2017.10.006

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
"Beyond the halogen bond: general discussion"
Faraday Discuss. 203 , 227 (2017)
DOI: 10.1039/C7FD90062G

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)
DOI: 10.1039/C7FD90064C

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)
DOI: 10.1039/C7FD90061A

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
"The halogen bond in solution: general discussion"
Faraday Discuss. 203, 347 (2017)
DOI: 10.1039/C7FD90063E

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)
DOI: 10.1103/PhysRevB.96.115451

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)
DOI: 10.1038/s41598-017-08501-0

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.
DOI: 10.1002/9781119129271.ch3

21. S. Nishihara and M. Otani
"Hybrid solvation models for bulk, interface, and membrane: reference interaction site methods coupled with density functional theory"
Phys. Rev. B 96, 115429 (2017)
DOI: 10.1103/PhysRevB.96.115429

22. Dmitri G. Fedorov and Kazuo Kitaura
"Many-body expansion of the Fock matrix in the fragment molecular orbital method"
J. Chem. Phys. 147, 104106 (2017)
DOI: 10.1063/1.5001018

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)
DOI: 10.7566/JPSJ.86.104004

24. Junji Tominaga, Yuta Saito, Kirill Mitrofanov, Nobuki Inoue, Paul Fons, Alexander V. Kolobov, Hisao Nakamura, and Noriyuki Miyata
"A Magnetoresistance Induced by a Nonzero Berry Phase in GeTe/Sb₂Te₃ Chalcogenide Superlattices"
Adv. Funct. Mater. 27, 1702243 (2017)
DOI: 10.1002/adfm.201702243

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)
DOI: 10.1103/PhysRevB.96.075427

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)
DOI: 10.1080/00223131.2017.1364179

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)
DOI: 10.1016/j.tsf.2017.08.021

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)
DOI: 10.1039/C7CP03712K

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)
DOI: 10.1002/adfm.201701898

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)
DOI: 10.1063/1.4996989

31. Motoaki Hirayama, Takashi Miyake, Masatoshi Imada, and Silke Biermann
"Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory"
Phys. Rev. B 96, 075102 (2017)
DOI: 10.1103/PhysRevB.96.075102

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"
Phys. Rev. B 96, 035438 (2017)
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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)
DOI: 10.1039/C7CP02779F

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)
DOI: 10.1002/jcc.24850

38. Yoshinori Okada, Yasunobu Ando, Ryota Shimizu, Emi Minamitani, Susumu Shiraki, Satoshi Watanabe, and Taro Hitosugi
"Scanning tunnelling spectroscopy of superconductivity on surfaces of LiTi₂O₄(111) thin films"
Nat. Commun. 8, 15975 (2017)
DOI: 10.1038/ncomms15975

39. Akira Uedono, Masayuki Imanishi, Mamoru Imade, Masashi Yoshimura, Shoji Ishibashi, Masatomo Sumiya, and Yusuke Mori
"Vacancy-type defects in bulk GaN grown by the Na-flux method probed using positron annihilation"
J. Cryst. Growth 475, 261 (2017)
DOI: 10.1016/j.jcrysgro.2017.06.027

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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42. Kazuaki Z. Takahashi, Nobuyoshi Yamato, Kenji Yasuoka, and Yuichi Masubuchi
"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)
DOI: 10.7567/APEX.10.061002

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)
DOI: 10.1002/anie.201703641

47. Shuichi Murakami, Motoaki Hirayama, Ryo Okugawa and Takashi Miyake
"Emergence of topological semimetals in gap closing in semiconductors without inversion symmetry"
Sci. Adv. 3, e1602680 (2017)
DOI: 10.1126/sciadv.1602680

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)
DOI: 10.1021/acs.jpcb.7b02932

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)
DOI: 10.1016/j.electacta.2017.04.163

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)
DOI: 10.1039/C7CP02064C

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)
DOI: 10.7567/JJAP.56.05EC04

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)
DOI: 10.1103/PhysRevLett.118.107404

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)
DOI: 10.1080/08927022.2016.1271948

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)
DOI: 10.1021/acs.jpcb.6b11743

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
"Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations"
J. Chem. Phys. 146, 084109 (2017)
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57. Shoji Ishibashi, Hiori Kino, Akira Uedono, Takashi Miyake, and　Kiyoyuki Terakura
"Prediction of positron-annihilation parameters for vacancy-type defects in ternary alloy semiconductors by data-scientific approach"
J. Phys. Conf. Ser. 791, 012023 (2017)
DOI: 10.1088/1742-6596/791/1/012023

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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61. Marius Buerkle and Yoshihiro Asai
"Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level"
Sci. Rep. 7, 41898 (2017)
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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)
DOI: 10.1021/acs.jpcb.6b10848

63. Yoshio Nishimoto and Dmitri G. Fedorov
"Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding"
J. Comput. Chem. 38, 406 (2017)
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64. Hiromi Minemawari, Mutsuo Tanaka, Seiji Tsuzuki, Satoru Inoue, Toshikazu Yamada, Reiji Kumai, Yukihiro Shimoi, Tatsuo Hasegawa
"Enhanced Layered-Herringbone Packing due to Long Alkyl Chain Substitution in Solution-Processable Organic Semiconductors"
Chem. Mater. 29, 1245 (2017)
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65. Kengo Nishio and Takehide Miyazaki
"Describing polyhedral tilings and higher dimensional polytopes by sequence of their two-dimensional components"
Sci. Rep. 7, 40269 (2017)
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66. Motoaki Hirayama, Ryo Okugawa, Takashi Miyake, and Shuichi Murakami
"Topological Dirac nodal lines and surface charges in fcc alkaline earth metals"
Nat. Commun. 8, 14022 (2017)
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67. Marius Bürkle, Limin Xiang, Guangfeng Li, Ali Rostamian, Thomas Hines, Shaoyin Guo, Gang Zhou, Nongjian Tao, and Yoshihiro Asai
"The Orbital Selection Rule for Molecular Conductance as Manifested in Tetraphenyl-Based Molecular Junctions"
J. Am. Chem. Soc. 139, 2989 (2017)
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68. Tamio Ikeshoji and Minoru Otani
"Toward full simulation of the electrochemical oxygen reduction reaction on Pt using first-principles and kinetic calculations"
Phys. Chem. Chem. Phys. 19, 4447 (2017)
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69. Tadafumi Uchimaru, Seiji Tsuzuki, Liang Chen, and Junji Mizukado
"Computational investigation of pi-bond strengths in fluorinated ethylenes"
J. Fluorine Chem. 194, 33 (2017)
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70. M. Ohfuchi and Y. Miyamoto
"Optical Properties of Oxidized Single-Wall Carbon Nanotubes"
Carbon 114, 418 (2017)
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71. Xiaoqin Shu, Hong Zhang, Xinlu Cheng, and Yoshiyuki Miyamoto
"A TDDFT Investigation on Plasmons in Multilayer Graphene Nanostructures"
Plasmonics 12, 1967 (2017)
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72. Takeshi Aoyagi
"Computer Simulation of the Phase Separation of Polymeric Materials for Industrial Applications"
Mathematical Analysis of Continuum Mechanics and Industrial Applications, proceedings of the 15th International Conference CoMFoS15, Fukuoka, 2015 (Springer Singapore, Singapore, 2017), p. 197.
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73. Ko-ichi Sugawara, Wataru Yamaguchi, Yukihiro Shimoi, and Junichi Murakami
"Activation of N₂ by isolated small tungsten clusters at room temperature"
Chem. Phys. Lett. 667, 267 (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)
DOI: 10.1063/1.4968634

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)
DOI: 10.1063/1.4968798

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
DOI: N/A

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
"Electric field response in bilayer graphene: Ab initio investigation"
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
"Boundary conditions at closed edge of bilayer graphene and energy bands of collapsed nanotubes"
Phys. Rev. B 94, 155401 (2016)
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13. Shoshi Terada, Hiroko Susa, Seiji Tsuzuki, Toshihiko Mandai, Kazuhide Ueno, Yasuhiro Umebayashi, Kaoru Dokko, and Masayoshi Watanabe
"Dissociation and Diffusion of Glyme-Sodium Bis(trifluoromethanesulfonyl)amide Complexes in Hydrofluoroether-Based Electrolytes for Sodium Batteries"
J. Phys. Chem. C 120, 23339 (2016)
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14. Atsushi Sakai, Eisuke Ohta, Yasunori Matsui, Seiji Tsuzuki, and Hiroshi Ikeda
"Room-Temperature Phosphorescence of Crystalline Metal-Free Organoboron Complex"
Chem. Phys. Chem. 17, 4033 (2016)
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15. Taichi Inagaki and Toyokazu Ishida
"Free Energy Based Melting Point Prediction by NVT Simulation with Solid-Liquid Two-Phase Configuration"
Chem. Phys. Lett. 662, 273 (2016)
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16. Kwan-Soo Lee, Jacob S. Spendelow, Yoong-Kee Choe, Cy Fujimoto, and Yu Seung Kim
"An operationally flexible fuel cell based on quaternary ammonium-biphosphate ion pairs"
Nat. Energy 1, 16120 (2016)
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17. Seiji Tsuzuki, Tadafumi Uchimaru, Akihiro Wakisaka, and Taizo Ono
"Magnitude and Directionality of Halogen Bond of Benzene with C₆F₅X, C₆H₅X, and CF₃X (X = I, Br, Cl, and F)"
J. Phys. Chem. A 120, 7020 (2016)
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18. Kazuki Iwasaki, Kazuki Yoshii, Seiji Tsuzuki, Hajime Matsumoto, Tetsuya Tsuda, and Susumu Kuwabata
"Alkali Metal Salts with Designable Aryltrifluoroborate Anions"
J. Phys. Chem. B 120, 9468 (2016)
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19. Taichi Inagaki and Toyokazu Ishida
"Computational Design of Non-natural Sugar Alcohols to Increase Thermal Storage Density: Beyond Existing Organic Phase Change Materials"
J. Am. Chem. Soc. 138, 11810 (2016)
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20. Hiroya Nakata, Yoshio Nishimoto, and Dmitri G. Fedorov
"Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method"
J. Chem. Phys. 145, 044113 (2016)
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21. Eiji Tsuchida
"An Efficient Time-Stepping Scheme for Ab Initio Molecular Dynamics Simulations"
J. Phys. Soc. Jpn. 85, 084801 (2016)
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22. Soshi Saito, Hikari Watanabe, Yutaka Hayashi, Masaru Matsugami, Seiji Tsuzuki, Shiro Seki, José N. Canongia Lopes, Rob Atkin, Kazuhide Ueno, Kaoru Dokko, Masayoshi Watanabe, Yasuo Kameda, and Yasuhiro Umebayashi
"Li⁺ Local Structure in Li-Tetraglyme Solvate Ionic Liquid Revealed by Neutron Total Scattering Experiments with the ^6/7Li Isotopic Substitution Technique"
J. Phys. Chem. Lett. 7, 2832 (2016)
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23. Yoriko Sonoda, Midori Goto, Yuki Matsumoto, Yukihiro Shimoi, Fumio Sasaki, and Akihiro Furube
"Halogenated (F, Cl, Br, or I)　Diphenylhexatrienes: Crystal Structures, Fluorescence Spectroscopic Properties, and Quantum Chemical Calculations"
Cryst. Growth Des. 16, 4060 (2016)
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24. Akira Uedono, Marco Malinverni, Denis Martin, Hironori Okumura, Shoji Ishibashi, and Nicolas Grandjean
"Vacancy-type defects in Mg-doped GaN grown by ammonia-based molecular beam epitaxy probed using a monoenergetic positron beam"
J. Appl. Phys. 119, 245702 (2016)
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25. Akira Uedono, Shinya Takashima, Masaharu Edo, Katsunori Ueno, Hideaki Matsuyama, Hiroshi Kudo, Hiroshi Naramoto, and Shoji Ishibashi
"Vacancy-type defects in Mg-implanted GaN probed by a monoenergetic positron beam"
Proceedings of the 2016 16th International Workshop on Junction Technology (IWJT), Shanghai, 2016 (IEEE, 2016), p. 35.
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26. Wataru Tanaka, Mitsuo Shoji, Fumiaki Tomoike, Yuzuru Ujiie, Kyohei Hanaoka, Ryuhei Harada, Megumi Kayanuma, Katsumasa Kamiya, Toyokazu Ishida, Ryoji Masui, Seiki Kuramitsu, and Yasuteru Shigeta
"Molecular mechanisms of substrate specificities of uridine-cytidine kinase"
Biophys Physicobiol. 13, 77 (2016)
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27. Yuan-yuan Zhao, Eiji Tsuchida, Yoong-Kee Choe, Tamio Ikeshoji, Tatsuya Oshima, Masahiro Rikukawa, and Akihiro Ohira
"First-Principles Molecular Dynamics Study of a Hydrocarbon Copolymer for Use in Polymer Electrolyte Membrane Fuel Cells"
J. Phys. Chem. C 120, 13398 (2016)
DOI: 10.1021/acs.jpcc.6b04030

28. Munehisa Matsumoto, Hisazumi Akai, Yosuke Harashima, Shotaro Doi, and Takashi Miyake
"Relevance of 4f-3d exchange to finite-temperature magnetism of rare-earth permanent magnets: An ab-initio-based spin model approach for NdFe₁₂N"
J. Appl. Phys. 119, 213901 (2016)
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29. Naoki Takada, Junichi Matsumoto, Sohei Matsumoto, and Kazuma Kurihara
"Phase-field model-based simulation of two-phase fluid motion on partially wetted and textured solid surface"
J Comput Sci. 17, 315 (2016)
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30. Yuki Komoto, Shintaro Fujii, Hisao Nakamura, Tomofumi Tada, Tomoaki Nishino, Manabu Kiguchi
"Resolving metal-molecule interfaces at single-molecule junctions"
Aci. Rep. 6, 26606 (2016)
DOI: 10.1038/srep26606

31. Hisao Nakamura
"Theoretical Aspects of Quantum Transport and Computational Modeling of Molecular Electronic Device"
Single-Molecule Electronics, edited by Manabu Kiguchi (Springer, 2016), pp. 191-216.
DOI: 10.1007/978-981-10-0724-8_8

32. Akira Uedono, Yusuke Tsukada, Yutaka Mikawa, Tae Mochizuki, Hideo Fujisawa, Hirotaka Ikeda, Kaori Kurihara, Kenji Fujito, Shigeru Terada, Shoji Ishibashi, and Shigefusa F. Chichibu
"Vacancies and electron trapping centers in acidic ammonothermal GaN probed by a monoenergetic positron beam"
J. Cryst. Growth 448, 117 (2016)
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33. Yoshio Nishimotoa and Dmitri G. Fedorov
"The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model"
Phys. Chem. Chem. Phys. 18, 22047 (2016)
DOI: 10.1039/C6CP02186G

34. Angela D. Mohanty, Steven E. Tignor, Jessica A. Krause, Yoong-Kee Choe, and Chulsung Bae
"Systematic Alkaline Stability Study of Polymer Backbones for Anion Exchange Membrane Applications"
Macromolecules 49, 3361 (2016)
DOI: 10.1021/acs.macromol.5b02550

35. Ryohei Hokari, Kazuma Kurihara, Naoki Takada, Junichi Matsumoto, Sohei Matsumoto, and Hiroshi Hiroshima
"Electrical evaluation of high-aspect-ratio wires formed by capillary-effect-based screen-printing"
Proceedings of the 2016 11th IEEE Annual International Conference on Nano/Micro Engineered and Molecular Systems (NEMS), Sendai, 2016 (IEEE, 2016), p. 388.
DOI: 10.1109/NEMS.2016.7758274

36. Yueqi Li, Limin Xiang, Julio L. Palma, Yoshihiro Asai, and Nongjian Tao
"Thermoelectric effect and its dependence on molecular length and sequence in single DNA molecules"
Nat. Commun. 7, 11294 (2016)
DOI: 10.1038/ncomms11294

37. J. Mathew, Y. Nakajima, Y.-K. Choe, Y. Urabe, W. Ando, K. Sato, and S. Shimada
"Olefin hydrosilylation catalyzed by cationic nickel(II) allyl complexes: a non-innocent allyl ligand-assisted mechanism"
Chem. Commun. 52, 6723 (2016)
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38. F. Aryasetiawan, K. Karlsson, and T. Miyake
"Green's function theory of orbital magnetic moment of interacting electrons in solids"
Phys. Rev. B 93, 161104(R) (2016)
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39. Kengo Nishio and Takehide Miyazaki
"How to describe disordered structures."
Sci. Rep. 6, 23455 (2016)
DOI: 10.1038/srep23455

40. Alexander Heifetz, Matteo Aldeghi, Ewa I. Chudyk, Dmitri G. Fedorov, Mike J. Bodkin, and Philip C. Biggin
"Using the Fragment Molecular Orbital Method to Investigate Agonist-Orexin 2 Receptor Interactions"
Biochem. Soc. Trans. 44, 574 (2016)
DOI: 10.1042/BST20150250

41. Katsumi Hagita, Hiroshi Morita, and Hiroshi Takano
"Molecular dynamics simulation study of a fracture of filler-filled polymer nanocomposites"
Polymer 99, 368 (2016)
DOI: 10.1016/j.polymer.2016.07.030

42. Takahiro Ohkubo, Eiji Tsuchida, Takafumi Takahashi, and Yasuhiko Iwadate
"Ab initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt"
J. Phys. Chem. B 120, 3582 (2016)
DOI: 10.1021/acs.jpcb.6b00381

43. Shiro Seki, Nobuyuki Serizawa, Katsuhito Takei, Seiji Tsuzuki, Yasuhiro Umebayashi, Yasushi Katayama, Takashi Miura, Kaoru Dokko, and Masayoshi Watanabe
"Effects of Non-Equimolar Lithium Salt Glyme Solvate Ionic Liquid on the Suppression of Interfacial Degradation for High-Voltage Operation of Lithium- Secondary Batteries"
RSC Adv. 6, 33043 (2016)
DOI: 10.1039/c6ra04404b

44. Mathew D. Brennan, Tetsuya Morishita, and Michelle J. S. Spencer
"Tuning the Band Gap Of Silicene By Functionalisation With Naphthyl and Anthracyl Groups"
J. Chem. Phys. 144, 114704 (2016)
DOI: 10.1063/1.4943880

45. Mandy C. Green, Hiroya Nakata, Dmitri G. Fedorov, and Lyudmila V. Slipchenko
"Radical damage in lipids investigated with the fragment molecular orbital method"
Chem. Phys. Lett. 651, 56 (2016)
DOI: 10.1016/j.cplett.2016.03.014

46. Soshi Saito, Hikari Watanabe, Kazuhide Ueno, Toshihiko Mandai, Shiro Seki, Seiji Tsuzuki, Yasuo Kameda, Kaoru Dokko, Masayoshi Watanabe, and Yasuhiro Umebayashi
"Li⁺ Local Structure in Hydrofluoroether Diluted Li-Glyme Solvate Ionic Liquid"
J. Phys. Chem. B 120, 3378 (2016)
DOI: 10.1021/acs.jpcb.5b12354

47. Dmitri G. Fedorov and Kazuo Kitaura
"Subsystem Analysis for the Fragment Molecular Orbital Method and its Application to Protein-Ligand Binding in Solution"
J. Phys. Chem. A 120, 2218 (2016)
DOI: 10.1021/acs.jpca.6b00163

48. Hisao Nakamura and Yoshihiro Asai
"Competitive effects of oxygen vacancy formation and interfacial oxidation on an ultra-thin HfO₂-based resistive switching memory: beyond filament and charge hopping models"
Phys. Chem. Chem. Phys. 18, 8820 (2016)
DOI: 10.1039/c6cp00916f

49. Taichi Inagaki and Toyokazu Ishida
"Computational Analysis of Sugar Alcohols as Phase-Change Material: Insight into the Molecular Mechanism of Thermal Energy Storage"
J. Phys. Chem. C 120, 7903 (2016)
DOI: 10.1021/acs.jpcc.5b11999

50. Spencer R. Pruitt, Hiroya Nakata, Takeshi Nagata, Maricris Mayes, Yuri Alexeev, Graham Fletcher, Dmitri G. Fedorov, Kazuo Kitaura, and Mark S. Gordon
"Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method"
J. Chem. Theory Comput. 12, 1423 (2016)
DOI: 10.1021/acs.jctc.5b01208

51. Katsumi Hagita, Hiroshi Morita, Masao Doi, and Hiroshi Takano
"Coarse-Grained Molecular Dynamics Simulation of Filled Polymer Nanocomposites under Uniaxial Elongation"
Macromolecules 49, 1972 (2016)
DOI: 10.1021/acs.macromol.5b02799

52. Tetsuya Morishita and Michelle J. S. Spencer
"Free-Standing Multilayer Silicene: Molecular-Dynamics and Density Functional Theory Studies"
Silicene, edited by Michelle J.S. Spencer and Tetsuya Morishita (Springer, 2016), pp. 63-81.
DOI: 10.1007/978-3-319-28344-9_3

53. Michelle J. S. Spencer and Tetsuya Morishita
"Theoretical Studies of Functionalised Silicene"
Silicene, edited by Michelle J.S. Spencer and Tetsuya Morishita (Springer, 2016), pp. 107-127.
DOI: 10.1007/978-3-319-28344-9_5

54. Xiaoliang Zhong, Ivan Rungger, Peter Zapol, Hisao Nakamura, Yoshihiro Asai, and Olle Heinonen
"The effect of a Ta oxygen scavenger layer on HfO₂-based resistive switching behavior: thermodynamic stability, electronic structure, and low-bias transport"
Phys. Chem. Chem. Phys. 18, 7502 (2016)
DOI: 10.1039/C6CP00450D

55. H. Yamakawa, T. Miyamoto, T. Morimoto, H. Yada, Y. Kinoshita, M. Sotome, N. Kida, K. Yamamoto, K. Iwano, Y. Matsumoto, S. Watanabe, Y. Shimoi, M. Suda, H. M. Yamamoto, H. Mori, and H. Okamoto
"Novel electronic ferroelectricity in an organic charge-order insulator investigated with terahertz-pump optical-probe spectroscopy"
Sci. Rep. 6, 20571 (2016)
DOI: 10.1038/srep20571

56. Toshiyuki Sasaki, Yoko Ida, Ichiro Hisaki, Seiji Tsuzuki, Norimitsu Tohnai, Gerard Coquerel, Hisako Sato, and Mikiji Miyata
"Construction of Chiral Polar Crystals from Achiral Molecules by Stacking Control of Hydrogen-bonded Layers Using Type II Halogen Bonds"
Cryst. Growth Des. 16, 1626 (2016)
DOI: 10.1021/acs.cgd.5b01724

57. Ritsuko Yaokawa, Tetsu Ohsuna, Tetsuya Morishita, Yuichiro Hayasaka, and Michelle J. S. Spencer, and Hideyuki Nakano
"Monolayer-to-bilayer transformation of silicenes and their structural analysis"
Nat. Commun. 7, 10657 (2016)
DOI: 10.1038/ncomms10657

58. T. Hashimoto and H. Moriwake
"Piezoelectric Anisotropy of KNbO₃ by Molecular Dynamics Simulations Using a Shell Mode"
J. Phys. Soc. Jpn. 85, 034702 (2016)
DOI: 10.7566/JPSJ.85.034702

59. Ryohei Hokari, Kazuma Kurihara, Naoki Takada, Junichi Matsumoto, Sohei Matsumoto, and Hiroshi Hiroshima
"Fine and high-aspect-ratio screen printing combined with an imprinting technique"
J. Micromech. Microeng. 26, 035005 (2016)
DOI: 10.1088/0960-1317/26/3/035005

60. S. Ishibashi and A. Uedono
"Computational studies of positron states and annihilation parameters in semiconductors — vacancy-type defects in group-III nitrides —"
J. Phys.: Conf. Ser. 674, 012020 (2016)
DOI: 10.1088/1742-6596/674/1/012020

61. Michael R. Bassett, Tetsuya Morishita, Hugh F. Wilson, Amanda S. Barnard, and Michelle J. S. Spencer
"Phenol-modified silicene; preferred substitution site and electronic properties"
J. Phys. Chem. C 120, 6762 (2016)
DOI: 10.1021/acs.jpcc.5b09914

62. T. Hashimoto and H. Moriwake
"Electrical susceptibilities of KNbO₃ by molecular dynamics simulations using a shell model"
Physica B 485, 110 (2016)
DOI: 10.1016/j.physb.2016.01.015

63. Hiroshi Morita, Masatoshi Toda, and Takashi Honda
"Analysis of the end-segment distribution of a polymer at the interface of filler-filled material"
Polymer Journal 48, 451 (2016)
DOI: 10.1038/pj.2015.135

64. Shigehisa Akine, Fumihiko Utsuno, Shunjin Piao, Hideo Orita, Seiji Tsuzuki, and Tatsuya Nabeshima
"Synthesis, Ion Recognition Ability, and Metal-Assisted Aggregation Behavior of Dinuclear Metallohosts Having a Bis(Saloph) Macrocyclic Ligand"
Inorg. Chem. 55, 810 (2016)
DOI: 10.1021/acs.inorgchem.5b02288

65. Satoshi Kaneko, Daigo Murai, Santiago Marqués-González, Hisao Nakamura, Yuki Komoto, Shintaro Fujii, Tomoaki Nishino, Katsuyoshi Ikeda, Kazuhito Tsukagoshi, Manabu Kiguch
"Site-Selection in Single-Molecule Junction for Highly Reproducible Molecular Electronics"
J. Am. Chem. Soc. 138, 1294 (2016)
DOI: 10.1021/jacs.5b11559

66. Shoshi Terada, Toshihiko Mandai, Soma Suzuki, Seiji Tsuzuki, Katsuya Watanabe, Yutaro Kamei, Kazuhide Ueno, Kaoru Dokko, and Masayoshi Watanabe
"Thermal and Electrochemical Stability of Tetraglyme-Magnesium Bis(trifluoromethanesulfonyl)amide Complex: Electric Field Effect of Divalent Cation on Solvate Stability"
J. Phys. Chem. C 120, 1353 (2016)
DOI: 10.1021/acs.jpcc.5b09779

67. Michael P. Mazanetz, Ewa Chudyk, Dmitri G. Fedorov, and Yuri Alexeev
"Applications of the fragment molecular orbital method to drug research"
Computer-Aided Drug Discovery, edited by Wei Zhang (Springer, 2016), pp. 217-255.
DOI: 10.1007/7653_2015_59

68. Kazuhide Ueno, Junichi Miura, Kohei Ikeda, Seiji Tsuzuki, Mizuho Tsuchiya, Ryoichi Tatara, Toshihiko Mandai, Yasuhiro Umebayashi, Kaoru Dokko, Masayoshi Watanabe
"Li⁺ Solvation and Ionic Transport in Lithium Solvate Ionic Liquids Diluted by Molecular Solvents"
J. Phys. Chem. C 120, 15792 (2016)
DOI: 10.1021/acs.jpcc.5b11642

69. Alexander Heifetz, Ewa I. Chudyk, Laura Gleave, Matteo Aldeghi, Vadim Cherezov, Dmitri G. Fedorov, Philip C. Biggin, and Mike J. Bodkin
"The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions"
J. Chem. Inf. Model. 56, 159 (2016)
DOI: 10.1021/acs.jcim.5b00644

70. Satoru Mori, Naoya Ogawa, Etsuko Tokunaga, Seiji Tsuzuki, and Norio Shibata
"Design, synthesis and optical properties of unsymmetrical subphthalocyanine trimer connected by phloroglucinol via axial positions"
Dalton Trans. 45, 908 (2016)
DOI: 10.1039/C5DT04500B

71. Dongbin Shin, Geunsik Lee, Youshiyuki Miyamoto, and Noejung Park
"Real-Time Propagation via Time-Dependent Density Functional Theory Plus the Hubbard U Potential for Electron-Atom Coupled Dynamics Involving Charge Transfer"
J. Chem. Theory Comput. 12, 201 (2016)
DOI: 10.1021/acs.jctc.5b00895

72. Durga Parajuli, Akiko Kitajima, Akira Takahashi, Hisashi Tanaka, Hiroshi Ogawa, Yukiya Hakuta, Kazunori Yoshino, Takayuki Funahashi, Masaki Yamaguchi, Mitsuo Osada, Tohru Kawamoto
"Application of Prussian blue nanoparticles for the radioactive Cs decontamination in Fukushima region"
J. Environ. Radioact. 151, 233 (2016)
DOI: 10.1016/j.jenvrad.2015.10.014

2015

1. Tetsuya Morishita and Michelle J. S. Spencer
"How silicene on Ag(111) oxidizes: microscopic mechanism of the reaction of O₂ with silicene"
Sci. Rep. 5, 17570 (2015)
DOI: 10.1038/srep17570

2. Yoshio Nishimoto, Hiroya Nakata, Dmitri G. Fedorov, and Stephan Irle
"Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method"
J. Phys. Chem. Lett. 6, 5034 (2015)
DOI: 10.1021/acs.jpclett.5b02490

3. Yosuke Harashima, Kiyoyuki Terakura, Hiori Kino, Shoji Ishibashi, and Takashi Miyake
"Nitrogen as the best interstitial dopant among X = B, C, N, O, and F for strong permanent magnet NdFe₁₁TiX: First-principles study"
Phys. Rev. B 92, 184426 (2015)
DOI: 10.1103/PhysRevB.92.184426

4. Takuma Nozawa, Kazuaki Z. Takahashi, Tetsu Narumi, and Kenji Yasuoka
"Comparison of the Accuracy of Periodic Reaction Field Methods in Molecular Dynamics Simulations of a Model Liquid Crystal System"
J. Comput. Chem. 36, 2406 (2015)
DOI: 10.1002/jcc.24222

5. See Kei Lee, Marius Buerkle, Ryo Yamada, Yoshihiro Asai, and Hirokazu Tada
"Thermoelectricity at the molecular scale: a large Seebeck effect in endohedral metallofullerenes"
Nanoscale 7, 20497 (2015)
DOI: 10.1039/C5NR05394C

Publications List