2025 / 2024 / 2023 / 2022 / 2021 / 2020 / 2019 / 2018 / 2017 / 2016 / 2015 / 2014 / 2013 / 2012 / 2011 / 2010 / 2009 / 2008 / 2007 / 2006 / 2005 / 2004 / 2003 / 2002 / 2001 / 2000 / 1999 / 1998

Publications 2025

  1. Photochemistry and Thermal Chemistry in Polymeric Ceramic Precursors
    Nabankur Dasgupta, Kai Ito, Thomas M. Linker, Wataru Sugimoto, Seyed Mahmoud Mortavazi, Rajiv K. Kalia, Aiichiro Nakano, Alexander T. Radosevich, Kohei Shimamura, Fuyuki Shimojo, Adri van Duin, and Priya Vashishta
    The Journal of Physical Chemistry Letters 16, 9874-9883 (2025).
    DOI:10.1021/acs.jpclett.5c02429
  2. Photoinduced Phase Transition of Diamond: A Nonadiabatic Quantum Molecular Dynamics Study
    Shogo Fukushima, Nabankur Dasgupta, Rajiv K. Kalia, Aiichiro Nakano, Kohei Shimamura, Fuyuki Shimojo, and Priya Vashishta
    The Journal of Physical Chemistry Letters 16, 9267-9272 (2025).
    DOI:10.1021/acs.jpclett.5c01332
  3. 機械学習ポテンシャルを用いたSiO2メルトおよびガラスの大規模分子動力学シミュレーション
    若林大佑，島村孝平，下條冬樹，高良明英
    日本結晶学会誌 67, 121-126 (2025).
    DOI:10.5940/jcrsj.67.121
  4. Intermolecular Correlations in Liquid Racemic Lactic Acid: A Comparison with Liquid L-Lactic Acid
    K. Ito, H. Shimakura, S. Tahara, K. Ohara, A. Koura, K. Shimamura, and F. Shimojo
    Journal of the Physical Society of Japan 94, 044604 (7 pp.) (2025).
    DOI:10.7566/JPSJ.94.044604
  5. Bonding nature of Cu2+ in distorted tetragonal pyramidal coordination in clinoclase and callaghanite
    M. Misawa, A. Yoshiasa, F. Shimojo, M. Tokuda, S. Ishimaru, and K. Sugiyama
    Journal of Mineralogical and Petrological Sciences 120, 240925 (15 pp.) (2025).
    DOI:10.2465/jmps.240925
  6. Phase Behavior and Atomic Dynamics in RbxNa1-x: Insights from Machine Learning Interatomic Potentials based on Ab Initio Molecular Dynamics
    A. Irie, A. Koura, K. Shimamura, and F. Shimojo
    Journal of Physics: Condensed Matter 37, 065401 (9 pp.) (2025).
    DOI:10.1088/1361-648X/ad9071
  7. Ultrahigh energy density in high-temperature polymer dielectric reinforced by bilayer nanocoating
    Y. Wang, T. Linker, K.M. A. H. Lizu, L. A. Ortiz-Flores, D. Kamal, J. Zhou, H. Nguyen, C. Li, W. Gao, A. Konstantinou, L. Chen, B. D. Huey, R. Ramprasad, A. Nakano, F. Shimojo, P. Vashishta, Y. Cao
    Chemical Engineering Journal 507, 160613 (7 pp.) (2025).
    DOI:10.1016/j.cej.2025.160613

Publications 2024

  1. Thermoelectric Grain-Boundary Superlattice in Monolayer MoS2
    A. Irie, A. Aditya, K. Nomura, S. Fukushima, S. Hattori, R. K. Kalia, A. Nakano, V. Rodin, F. Shimojo, S. Tomiya, and P. Vashishta
    The Journal of Physical Chemistry C 128, 16172-16178 (2024).
    DOI:10.1021/acs.jpcc.4c04339
  2. Catalysis in Extreme Field Environments: A Case Study of Strongly Ionized SiO2 Nanoparticle Surfaces
    T. M. Linker, R. Dagar, A. Feinberg, S. Sahel-Schackis, K. Nomura, A. Nakano, F. Shimojo, P. Vashishta, et al.
    Journal of the American Chemical Society 146, 27563-27570 (2024).
    DOI:10.1021/jacs.4c08550
  3. Photoinduced negative differential resistance at a graphene/silicon interface: a nonadiabatic quantum molecular dynamics study
    H. Hokyo, K. Ito, R. K. Kalia, R. Kapadia, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta
    The Journal of Physical Chemistry Letters 15, 9226-9232 (2024).
    DOI:10.1021/acs.jpclett.4c02272
  4. Thermal Conductivity Calculation using Homogeneous Non-equilibrium Molecular Dynamics Simulation with Allegro
    K. Shimamura, S. Hattori, K. Nomura, A. Koura, and F. Shimojo
    International Journal of Heat and Mass Transfer 234, 126106 (8 pp.) (2024).
    DOI:10.1016/j.ijheatmasstransfer.2024.126106
  5. Intermolecular Correlations in Liquid Lactic Acid Based on ab initio Molecular Dynamics Simulations Combined with High-Energy X-ray Diffraction Measurements
    K. Ito, H. Shimakura, S. Tahara, K. Ohara, K. Shimamura, A. Koura, and F. Shimojo
    Journal of the Physical Society of Japan 93, 054601 (7 pp.) (2024).
    DOI:10.7566/JPSJ.93.054601
  6. Construction of Machine-Learning Interatomic Potential Under Heat Flux Regularization and Its Application to Power Spectrum Analysis for Silver Chalcogenides
    K. Shimamura, A. Koura, and F. Shimojo
    Computer Physics Communications 294, 108920 (11 pp.) (2024).
    DOI:10.1016/j.cpc.2023.108920
  7. Atomic and electronic structures on a Mordenite zeolite
    S. Hosokawa, H. Sato, Y. Tezuka, J. Adachi, K. Kimura, K. Hayashi, S, Kohara, H. Tajiri, K. Kobayashi, A. Koura, and F. Shimojo
    e-Journal of Surface Science and Nanotechnology 22, 25 (2024).
    DOI:10.1380/ejssnt.2023-063
  8. Tracking Surface Charge Dynamics on Single Nanoparticles
    R. Dagar, W. Zhang, P. Rosenberger, T. Linker , A. Sousa-Castillo , M. Neuhaus, S. Mitra, S. Biswas, A. Feinberg, A. Summers, A. Nakano, P. Vashishta, F. Shimojo, et al.
    Science Advances 10, 1890 (2024).
    DOI:10.1126/sciadv.adp1890

Publications 2023

  1. Ab initio Molecular Dynamics of the Initial Growth of Few-Layer Graphene on a Cu-Ni(111) Catalyst
    E. B. Yutomo, F. A. Noor, T. Winata, K. Shimamura, A. Koura, and F. Shimojo
    The Journal of Physical Chemistry C 127, 19258-19268 (2023).
    DOI:10.1021/acs.jpcc.3c04687
  2. High-throughput computation and machine learning of refractive index of polymers
    A. Mishra, P. Rajak, A. Irie, S. Fukushima, R. Kalia, A. Nakano, K. Nomura, F. Shimojo, and P. Vashishta
    Applied Physics Letters 123, 121901 (5 pp.) (2023).
    DOI:10.1063/5.0161198
  3. Induction and Ferroelectric Switching of Flux Closure Domains in Strained PbTiO3 with Neural Network Quantum Molecular Dynamics
    T. Linker, K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta
    Nano Letters 23, 7456-7462 (2023).
    DOI:10.1021/acs.nanolett.3c01885
  4. Large-scale Molecular-dynamics Simulations of SiO2 Melt under High Pressure with Robust Machine-Learning Interatomic Potentials
    D. Wakabayashi, K. Shimamura, A. Koura, and F. Shimojo
    Journal of the Physical Society of Japan 92, 074002 (4 pp.) (2023).
    DOI:10.7566/JPSJ.92.074002
  5. Atomic and electronic structures of an Ag-containing 4A zeolite
    S. Hosokawaa, K. Kobayashia, A. Koura, F. Shimojo, et al.
    Microporous and Mesoporous Materials 359, 112662 (8 pp.) (2023).
    DOI:10.1016/j.micromeso.2023.112662
  6. Efficient training of the machine-learning interatomic potential based on an artificial neural network for estimating the Helmholtz free energy of alkali metals
    S. Fukushima, K. Shimamura, A. Koura, and F. Shimojo
    Journal of the Physical Society of Japan 92, 054005 (5 pp.) (2023).
    DOI:10.7566/JPSJ.92.054005

Publications 2022

  1. 衝撃圧縮の基礎「数値計算法」
    島村孝平，下條冬樹
    高圧力の科学・技術辞典, 日本高圧力学会監修，朝倉書店, pp.206-207 (2022).
  2. Squishing Skyrmions: Symmetry Guided Dynamic Transformation of Polar Topologies Under Compression
    T. Linker, K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashish
    The Journal of Physical Chemistry Letters 13, 11335-11345 (2022).
    DOI:10.1021/acs.jpclett.2c03029
  3. Defect-free and crystallinity-preserving ductile deformation in semiconducting Ag2S
    M. Misawa, H. Hokyo, S. Fukushima, K. Shimamura, A. Koura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Scientific Reports 12, 19458 (8 pp.) (2022).
    DOI:10.1038/s41598-022-24004-z
  4. Photoexcitation-induced nonthermal ultrafast loss of long-range order in GeTe
    L. Yang, S. C. Tiwari, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, P. Vashishta, and P. S. Branicio
    The Journal of Physical Chemistry Letters 13, 10230-10236, (2022).
    DOI:10.1021/acs.jpclett.2c02448
  5. Towards computational polar-topotronics: Multiscale neural-network quantum molecular dynamics simulations of polar vortex states in SrTiO3/PbTiO3 nanowires
    T. Linker, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Nomura, K. Shimamura, F. Shimojo, and P. Vashishta
    Frontiers in Nanotechnology 4:884149 (2022).
    DOI:10.3389/fnano.2022.884149
  6. Thickness Dependence of Dielectric Constant of Alumina Films Based on First-principles Calculations
    S. Fukushima, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    Applied Physics Letters 121, 062902 (5 pp.) (2022).
    DOI:10.1063/5.0106721
  7. Hydrogen Bonding in Liquid Ammonia
    A. Krishnamoorthy, K. Nomura, N. Baradwaj, K. Shimamura, R. Ma, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    The Journal of Physical Chemistry Letters 13, 7051-7057 (2022).
    DOI:10.1021/acs.jpclett.2c01608
  8. Ab initio molecular-dynamics study of structural and bonding properties of liquid Fe-Light-Element-O systems under high pressure
    S. Ohmura, F. Shimojo, and T. Tsuchiya
    Frontiers in Earth Science 10, 873088 (9 pp.) (2022).
    DOI:10.3389/feart.2022.873088
  9. Importance of Adjusting Coefficients in Cost Function for Construction of High-Accuracy Machine-Learning Interatomic Potential
    A. Irie, K. Shimamura, A. Koura, and F. Shimojo
    Journal of the Physical Society of Japan 91, 045002 (2 pp.) (2022).
    DOI:10.7566/JPSJ.91.045002
  10. Exploring Far-from-Equilibrium Ultrafast Polarization Control in Ferroelectric Oxides with Excited-State Neural Network Quantum Molecular Dynamics
    T. Linker, K. Nomura, A. Aditya, S. Fukushima, R. Kalia, A. Krishnamoorthy, A. Nakano, P. Rajak, K. Shimamura, F. Shimojo, and P. Vashishta
    Science Advances 8, eabk2625 (7 pp.) (2022).
    DOI:10.1126/sciadv.abk2625
  11. Thermal conductivity calculation based on Green-Kubo formula using ANN potential for β-Ag2Se
    Y. Takeshita, K. Shimamura, S. Fukushima, A. Koura, and F. Shimojo
    Journal of Physics and Chemistry of Solids 163, 110580 (8 pp.) (2022).
    DOI:10.1016/j.jpcs.2022.110580

Publications 2021

  1. 第一原理計算と機械学習に基づく衝撃圧縮挙動の分子動力学計算
    三澤賢明，島村孝平，下條冬樹
    高圧力の科学と技術3, 132-139 (2021).
    DOI:10.4131/jshpreview.31.132
  2. Deep Well Trapping of Hot Carriers in Hexagonal Boron Nitride Coating of Polymer Dielectrics
    T. Linker, Y. Wang, A. Mishra, D. Kamal, Y. Cao, R. K. Kalia, A. Nakano, R. Ramprasad, F. Shimojo, G. Sotzing, and P. Vashishta
    ACS Applied Materials & Interfaces 13, 60393-60400 (2021).
    DOI:10.1021/acsami.1c14587
  3. 第一原理計算と機械学習による固体材料における衝撃圧縮特性の分子動力学解析
    三澤賢明，島村孝平，下條冬樹
    日本セラミックス協会誌「セラミックス」56, 674-677 (2021).
  4. Reproduction of Melting and Crystallization of Sodium by Machine-Learning Interatomic Potential based on Artificial Neural Networks
    A. Irie, S. Fukushima, A. Koura, K. Shimamura, and F. Shimojo
    Journal of the Physical Society of Japan 90, 094603 (7 pp.) (2021).
    DOI:10.7566/JPSJ.90.094603
  5. Neural Network Quantum Molecular Dynamics, Intermediate Range Order in GeSe2, and Neutron Scattering Experiments
    P. Rajak, N. Baradwaj, K. Nomura, A. Krishnamoorthy, . Rino, K. Shimamura, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Physical Chemistry Letters 12, 6020-6028 (2021).
    DOI:10.1021/acs.jpclett.1c01272
  6. Estimating Thermal Conductivity of α-Ag2Se Using ANN Potential with Chebyshev Descriptor
    K. Shimamura, Y. Takeshita, S. Fukushima, A. Koura, and F. Shimojo
    Chemical Physics Letters 778, 138748 (7 pp.) (2021) (selected as Editor's Choice).
    DOI:10.1016/j.cplett.2021.138748
  7. Dielectric constant of liquid water determined with neural network quantum molecular dynamics
    A. Krishnamoorthy, K. Nomura, N. Baradwaj, K. Shimamura, P. Rakaj, A. Mishra, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 126, 216403 (7 pp.) (2021) (selected as Editors' Suggestion).
    DOI:10.1103/PhysRevLett.126.216403
  8. 第一原理分子動力学法に基づくポリエチレンの絶縁破壊シミュレーション
    熊添博之，福島省吾，下條冬樹
    「高分子絶縁材料の絶縁破壊・劣化メカニズムとその対策」(株)技術情報協会 pp.520-525.
  9. Sulfurization of MoO3 in Chemical Vapor Deposition Synthesis of MoS2 Enhanced by an H2S/H2 Mixture
    S. Hong, S. Tiwari, A. Krishnamoorthy, K. Nomura, C. Sheng, R. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    The Journal of Physical Chemistry Letters 12, 1997-2003 (2021).
    DOI:10.1021/acs.jpclett.0c03280

Publications 2020

  1. Computational and training requirements for interatomic potential based on artificial neural network for estimating low thermal conductivity of silver chalcogenides
    K. Shimamura, Y. Takeshita, S. Fukushima, A. Koura, and F. Shimojo
    Journal of Chemical Physics 153, 234301 (10 pp.) (2020).
    DOI:10.1063/5.0027058
  2. Sensitive detection of water/oxygen molecule adsorption and reaction on a titanium oxide nanosheet with a graphene field effect transistor
    Y. Yoshida, T. Imafuku, D. Inoue, S. Uechi, D. Shite, Y. Katsuki, A. Funats, F. Shimojo, and M. Hara
    Nano Express 1, 030022 (8 pp.) (2020).
    DOI:10.1088/2632-959X/abcb17
  3. Photoexcitation induced ultrafast nonthermal amorphization in Sb2Te3
    S. Tiwari, R. K. Kalia, A. Nakano, F. Shimojo, P. Vashishta, P. Branicio
    The Journal of Physical Chemistry Letters 11, 10242-10249 (2020).
    DOI:10.1021/acs.jpclett.0c02521
  4. Optically Induced Three-Stage Picosecond Amorphization in Low Temperature SrTiO3
    T. Linker, S. Tiwari, S. Fukushima, R. Kalia, A. Krishnamoorthy, A. Nakano, K. Nomura, K. Shimamura, F. Shimojo, and P. Vashishta
    The Journal of Physical Chemistry Letters 11, 9605-9612 (2020).
    DOI:10.1021/acs.jpclett.0c02873
  5. Differences in Sb2Te3 growth by pulsed laser and sputter deposition
    J. Ninga, J. C. Martinez, J. Momand, H. Zhang, S. Tiwari, F. Shimojo et al.
    Acta Materialia 200, 811-820 (2020).
    DOI:10.1016/j.actamat.2020.09.035
  6. Dissociation mechanism from highly charged bromophenol: ab initio molecular dynamics simulations
    S. Ohmura, K. Nagaya, F. Shimojo, and M. Yao
    Zeitschrift für Physikalische Chemie 235, 169-187 (2021).
    DOI:10.1515/zpch-2020-1634
  7. First-Principles Study of Pressure-Induced Amorphization of Fe2SiO4 Fayalite
    M. Misawa and F. Shimojo
    Physica Status Solidi B 257, 2000173 (8 pp.) (2020).
    DOI:10.1002/pssb.202000173
  8. Molecular-Dynamics Study of Thermal Conductivity of Silver Chalcogenides
    S. Fukushima, K. Shimamura, A. Koura, and F. Shimojo
    Physica Status Solidi B 257, 2000183 (5 pp.) (2020).
    DOI:10.1002/pssb.202000183
  9. Ferromagnetic metal conversion directly from two-dimensional nickel hydroxide
    Y, Naruo, S. Uechi, M. Sawada, A. Funatsu, F. Shimojo, S. Ida, M. Hara
    Nanotechnology 31, 435602 (5 pp.) (2020).
    DOI:10.1088/1361-6528/aba304
  10. Enhancing combustion performance of Nano-Al/PVDF composites with β-PVDF
    S. Huang, S. Hong, Y. Jiang, Y. Su, S. Fukushima, T. Gill, N. Dincer Yilmaz, S. Tiwari, K. Nomura, R. Kalia, A. Nakano, F. Shimojo, P. Vashishta, M. Chen, X. Zheng
    Combustion and Flame 219, 467-477 (2020).
    DOI:10.1016/j.combustflame.2020.06.011
  11. Application of First-Principles-Based Artificial Neural Network Potentials to Multiscale-Shock Dynamics Simulations on Solid Materialss
    M. Misawa, S. Fukushima, A. Koura, F. Shimojo, K. Shimamura, S. Tiwari, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    The Journal of Physical Chemistry Letters 11, 4536 (6 pp.) (2020).
    DOI:10.1021/acs.jpclett.0c00637
  12. Towards simulation of the dynamics of materials on quantum computers
    L. Bassman, K. Liu, Y. Geng, D. Shebib, A. Krishnamoorthy, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 101, 184305 (6 pp.) (2020).
    DOI:10.1103/PhysRevB.101.184305
  13. Structures of liquid iron-light-element mixtures under high pressure
    S. Ohmura, T. Tsuchiya, and F. Shimojo
    Physica Status Solidi B 257, 2000098 (7 pp.) (2020).
    DOI:10.1002/pssb.202000098
  14. Intermediate range structure of amorphous Cu2GeTe3: ab initio molecular dynamics study
    A. Koura and F. Shimojo
    Journal of Physics: Condensed Matter 32, 244001 (7 pp.) (2020).
    DOI:10.1088/1361-648X/ab7b1b
  15. コンピュータシミュレーションによる永久高密度化ガラスの構造計算
    高良　明英，若林　大佑，下條　冬樹
    NEW GLASS 35, 12-16 (2020).
  16. Field-Induced Carrier Localization Transition in Dielectric Polymers
    T. Linker, S. Tiwari, H. Kumazoe, S. Fukushima, R. K. Kalia, A. Nakano, R. Ramprasad, F. Shimojo, and P. Vashishta
    The Journal of Physical Chemistry Letters 11, 352-358 (2020).
    DOI:10.1021/acs.jpclett.9b03147

Publications 2019

  1. Thermodynamic Integration by Neural Network Potentials Based on First-principles Dynamic Calculations
    S. Fukushima, E. Ushijima, H. Kumazoe, A. Koura, F. Shimojo, K. Shimamura, M. Misawa, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 100, 214108 (8 pp.) (2019)
    DOI:10.1103/PhysRevB.100.214108
  2. Hydrogen Bond Preserving Stress Release Mechanism Is Key to the Resilience of Aramid Fibers
    S. Tiwari, K. Shimamura, A. Mishra, F. Shimojo, A. Nakano, R. Kalia, P. Vashishta, and P. Branicio
    The Journal of Physical Chemistry B 123, 9719-9723 (2019)
    DOI:10.1021/acs.jpcb.9b08168
  3. GGA+U Molecular Dynamics Study of Structural and Dynamic Properties of Superionic Conductor Ag2Se
    S. Fukushima, M. Misawa, A. Koura, and F. Shimojo
    Journal of the Physical Society of Japan 88, 115002 (2 pp.) (2019)
    DOI:10.7566/JPSJ.88.115002
  4. 共有結合にとらわれた原子が液体中でどのように動くのか ─共有結合性液体の高圧物性
    大村　訓史，下條　冬樹，土屋　卓久
    日本物理学会誌 74, 621-626 (2019)
  5. Guidelines for Creating Artificial Neural Network Empirical Interatomic Potential from First-Principles Molecular Dynamics Data under Specific Conditions and Its Application to α-Ag2Se
    K. Shimamura, S. Fukushima, A. Koura, F. Shimojo, M. Misawa, R. K. Kalia, A. Nakano, P. Vashishta et al.
    Journal of Chemical Physics 151, 124303 (8 pp.) (2019)
    DOI:10.1063/1.5116420
  6. Ab initio molecular dynamics simulation of ethanol dissociation reactions on alloy catalysts in carbon nanotube growth
    S. Fukuhara, M. Misawa, F. Shimojo, and Y. Shibuta
    Chemical Physics Letters 731, 136619 (6 pp.) (2019)
    DOI:10.1016/j.cplett.2019.136619
  7. Hot-Carrier Dynamics and Chemistry in Dielectric Polymers
    H. Kumazoe, S. Fukushima, S. Tiwari, C. Kim, T. D. Huan, R. K. Kalia, A. Nakano, R. Ramprasad, F. Shimojo, and P. Vashishta
    The Journal of Physical Chemistry Letters 10, 3937-3943 (2019)
    DOI:10.1021/acs.jpclett.9b01344
  8. Optical control of non-equilibrium phonon dynamics
    A. Krishnamoorthy, M. Lin, X. Zhang, C. Weninger, R. Ma, A. Britz, A. Apte, V. Kochat, C. S. Tiwary, J. Yang, S. Park, R. Li, X. Shen, X. Wang, R. Kalia, A. Nakano, F. Shimojo et al.
    Nano Letters 19, 4981-4989 (2019)
    DOI:10.1021/acs.nanolett.9b01179
  9. Effects of chemical defects on anisotropic dielectric response of polyethylene
    S. Fukushima, S. Tiwari, H. Kumazoe, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    AIP Advances 9, 045022 (5 pp.) (2019)
    DOI:10.1063/1.5093566
  10. Natural arsenic with a unique order structure: potential for new quantum materials
    A. Yoshiasa, M. Tokuda, M. Misawa, F. Shimojo et al.
    Scientific Reports 9, 6275 (7 pp.) (2019)
    DOI:10.1038/s41598-019-42561-8
  11. Structural change in liquid sulphur from chain polymeric liquid to atomic simple liquid under high pressure
    S. Ohmura and F. Shimojo
    Journal of Physics: Condensed Matter 31, 215101 (9 pp.) (2019)
    DOI:10.1088/1361-648X/ab0a35
  12. Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering
    I. C. Tung, A. Krishnamoorthy, S. Sadasivam, H. Zhou, Q. Zhang, K. L. Seyler, G. Clark, E. M. Mannebach, C. Nyby, F. Ernst, D. Zhu, J. M. Glownia, M. E. Kozina, S. Song, S. Nelson, H. Kumazoe, F. Shimojo et al.
    Nature Photonics 13, 425-430 (2019)
    DOI:10.1038/s41566-019-0387-5
  13. Structural studies on fluid sulfur at high temperatures and high pressures: II. Molecular structure obtained by ab initio molecular dynamics simulations
    S. Munejiri, F. Shimojo, K. Hoshino, M. Inui
    Journal of Non-Crystalline Solids 510, 15-19 (2019)
    DOI:10.1016/j.jnoncrysol.2019.01.021
  14. Rapid and reversible lithiation of doped biogenous iron oxide nanoparticles
    M. Misawa, H. Hashimoto, R. K. Kalia, S. Matsumoto, A. Nakano, F. Shimojo, J. Takada, S. Tiwari, K. Tsuruta, and P. Vashishta
    Scientific Reports 9, 1828 (8 pp.) (2019)
    DOI:10.1038/s41598-019-38540-8
  15. Polytypism in Ultra-Thin Tellurium
    A. Apte, E. Bianco, A. Krishnamoorthy, S. Yazdi, R. Rao, N. Glavin, H. Kumazoe, V. Varshney, A. Roy, F. Shimojo et al.
    2D Materials 6, 015013 (9 pp.) (2019)
    DOI:10.1088/2053-1583/aae7f6
  16. Ab Initio Molecular Dynamics Study of Prebiotic Production Processes of Organic Compounds at Meteorite Impacts on Ocean
    K. Shimamura, F. Shimojo, A. Nakano, and S. Tanaka
    Journal of Computational Chemistry 40, 349-359 (2019)
    DOI:10.1002/jcc.25606

Publications 2018

  1. Role of H transfer in the Gas-Phase Sulfidation Process of MoO3: A Quantum Molecular Dynamics Study
    C. Sheng, S. Hong, A. Krishnamoorthy, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    The Journal of Physical Chemistry Letters 9 (2018) 6517-6523
    DOI:10.1021/acs.jpclett.8b02151
  2. Static structure of liquid GeSe under pressure: ab initio molecular dynamics simulations
    A. Koura and F. Shimojo
    Physica Status Solidi B 255 (2018) 1800103 (7 pp.)
    DOI:10.1002/pssb.201800103
  3. Electronic Origin of Optically-Induced Sub-Picosecond Lattice Dynamics in MoSe2 Monolayer
    L. Bassman, A. Krishnamoorthy, H. Kumazoe, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Nano Letters 18 (2018) 4653-4658
    DOI:10.1021/acs.nanolett.8b00474
  4. Photo-induced lattice contraction in layered materials
    H. Kumazoe, A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    Journal of Physics: Condensed Matter 30 (2018) 32LT02 (6 pp.)
    DOI:10.1088/1361-648X/aad022
  5. Viscoelastic anomaly accompanying anti-crossing behavior in liquid As2Se3
    M. Inui, A. Q. R. Baron, Y. Kajihara, K. Matsuda, S. Hosokawa, K. Kimura, Y. Tsuchiya, F. Shimojo et al.
    Journal of Physics: Condensed Matter 30 (2018) 28LT02 (7 pp.)
    DOI:10.1088/1361-648X/aacab5
  6. Electronic structures and impurity cluster features in Mg-Zn-Y alloys with a synchronized long-period stacking ordered phase
    S. Hosokawa, K. Maruyama, K. Kobayashi, J. R. Stellhorn, B. Paulus, A. Koura, F. Shimojo et al.
    Journal of Alloys and Compounds 762 (2018) 797-805
    DOI:10.1016/j.jallcom.2018.05.163
  7. Peculiar atomic dynamics in liquid GeTe with asymmetrical bonding: observation by inelastic x-ray scattering
    M. Inui, A. Koura, Y. Kajihara, S. Hosokawa, A. Chiba, K. Kimura, F. Shimojo et al.
    Physical Review B 97 (2018) 174203 (10 pp.)
    DOI:10.1103/PhysRevB.97.174203
  8. Electronic Structure of Titania Nanosheets with Vacancies Based on Nonadiabatic Quantum Molecular Dynamics Simulations
    Y. Uchida, M. Hara, A. Funatsu, and F. Shimojo
    Physica Status Solidi 255 (2018) 1700689 (7 pp.)
    DOI:10.1002/pssb.201700689
  9. Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations
    S. Hong, C. Sheng, A. Krishnamoorthy, P. Rajak, S. Tiwari, K. Nomura, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    The Journal of Physical Chemistry 122 (2018) 7494-7503
    DOI:10.1021/acs.jpcc.7b12035
  10. Electronic structure of titania nanosheets with vacancies based on first-principle calculations
    Y. Uchida, M. Hara, A. Funatsu, and F. Shimojo
    e-Journal of Surface Science and Nanotechnology 16 (2018) 1-4
    DOI:10.1380/ejssnt.2018.1
  11. Semiconductor-metal structural phase transformation in MoTe2 monolayers by electronic excitation
    A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    Nanoscale 10 (2018) 2742-2747
    DOI:10.1039/C7NR07890K
  12. Phonon excitations in a single crystal Mg85Zn6Y9 with a synchronized long-period stacking ordered phase
    S. Hosokawa, K. Kimura, J. R. Stellhorn, K. Yoshida, K. Hagihara, H. Izuno, M. Yamasaki, Y. Kawamura, Y. Mine, K. Takashima, H. Uchiyama, S. Tsutsui, A. Koura, and F. Shimojo
    Acta Materialia 146 (2018) 273-279
    DOI:10.1016/j.actamat.2017.12.053

Publications 2017

  1. Reactivity of Sulfur Molecules on MoO3 (010) Surface
    M. Misawa, S. Tiwari, S. Hong, A. Krishnamoorthy, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    The Journal of Physical Chemistry Letters 8 (2017) 6206-6210
    DOI:10.1021/acs.jpclett.7b03011
  2. Pressure dependence of the static structure of liquid GeTe based on ab initio molecular dynamics simulations
    A. Koura and F. Shimojo
    EPJ Web of Conferences 151 (2017) 01002 (11 pp.)
    DOI:10.1051/epjconf/201715101002
  3. Ab initio simulation of permanent densification in silica glass
    E. Ryuo, D. Wakabayashi, A. Koura, and F. Shimojo
    Physical Review B 96 (2017) 054206 (5 pp.)
    DOI:10.1103/PhysRevB.96.054206
  4. Ultrafast non-radiative dynamics of atomically thin MoSe2
    M. Lin, V.Kochat, A.Krishnamoorthy, L.Bassman, C.Weninger, Q.Zheng, X.Zhang, A.Apte, C.Tiwary, X.Shen, R.Li, R.Kalia, P.Ajayan, A.Nakano, P.Vashishta, F. Shimojo et al.
    Nature Communications 8 (2017) 1745 (8 pp.)
    DOI:10.1038/s41467-017-01844-2
  5. Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism
    V. Kochat, A. Apte, J. A. Hachtel, H. Kumazoe, A. Krishnamoorthy, S. Susarla, J. C. Idrobo, F. Shimojo et al.
    Advanced Materials 29 (2017) 1703754 (8 pp.)
    DOI:10.1002/adma.201703754
  6. Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces
    S. Hong, A. Krishnamoorthy, P. Rajak, S. Tiwari, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Nano Letters 17 (2017) 4866-4872
    DOI:10.1021/acs.nanolett.7b01727
  7. Effect of CO2 Adsorption on Proton Migration on Hydrated ZrO2 Surface: Ab initio Molecular Dynamics Study
    R. Sato, Y. Shibuta, F. Shimojo, and S. Yamaguchi
    Physical Chemistry Chemical Physics 19 (2017) 20198 - 20205
    DOI:10.1039/C7CP01650F
  8. 第一原理分子動力学法による構造モデルの構築と実例 ─シリカガラスの永久高密度化の第一原理シミュレーション─
    若林大佑，龍王えみな，下條冬樹
    日本セラミックス協会協会誌「セラミックス」 52 (2017) 357-361
  9. 最近の研究から「非平衡不規則系における化学反応の理解に向けた第一原理分子動力学手法の開発」
    島村孝平，下條冬樹，中野愛一郎
    分子シミュレーション研究会会誌「アンサンブル」 19 (2017) 123-129
  10. Meteorite Impacts on Ancient Ocean Opened Up Multiple NH3 Production Pathways
    K. Shimamura, F. Shimojo, A. Nakano, and S. Tanaka
    Physical Chemistry Chemical Physics 19 (2017) 11655-11667
    DOI:10.1039/c7cp00870h
  11. Picosecond amorphization of SiO2 stishovite under tension
    M. Misawa, E. Ryuo, K. Yoshida R. K. Kalia, A. Nakano, N. Nishiyama, F. Shimojo, P. Vashishta, and F. Wakai
    Science Advances 3 (2017) e1602339 (7 pp.)
    DOI:10.1126/sciadv.1602339
  12. Conformation and catalytic activity of nickel-carbon cluster for ethanol dissociation in carbon nanotube synthesis: ab initio molecular dynamics simulation
    S. Fukuhara, F. Shimojo, and Y. Shibuta
    Chemical Physics Letters 679 (2017) 164-171
    DOI: 10.1016/j.cplett.2017.04.086
  13. An effcient method for calculating spatially extended electronic states of large systems with a divide-and-conquer approach
    S. Yamada, F. Shimojo, R. Akashi, and S. Tsuneyuki
    Physical Review B 95 (2017) 045106 (8 pp.)
    DOI: 10.1103/PhysRevB.95.045106

Publications 2016

  1. Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: an ab initio molecular dynamics study
    K. Shimamura, T. Hakamata, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Chemical Physics 145 (2016) 224503 (9 pp.)
    DOI: 10.1063/1.4971791
  2. Meteorite Impact-Induced Rapid NH3 Production on Early Earth: Ab Initio Molecular Dynamics Simulation
    K. Shimamura, F. Shimojo, A. Nakano, and S. Tanaka
    Scientific Reports 6 (2016) 38953 (10 pp.)
    DOI: 10.1038/srep38953
  3. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision
    Y. Li, R. K. Kalia, M. Misawa, A. Nakano, K. Shimamura, F. Shimojo and P. Vashishta
    Nanoscale 8 (2016) 9714-9720
    DOI: 10.1039/c5nr08769d
  4. Dissociation Dynamics of Ethylene Molecules on a Ni Cluster Using Ab Initio Molecular Dynamics Simulations
    K. Shimamura, Y. Shibuta, S. Ohmura, Rizal Arifin, and F. Shimojo
    Journal of Physics: Condensed Matter 28 (2016) 145001 (11 pp.)
    DOI: 10.1088/0953-8984/28/14/145001
  5. Crystalline anisotropy of shock-induced phenomena: omni-directional multiscale shock technique
    K. Shimamura, M. Misawa, S. Ohmura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 108 (2016) 071901 (5 pp.)
    DOI: 10.1063/1.4942191
  6. Doping effect on photoabsorption and charge-separation dynamics in light- harvesting organic molecule
    S. Ohmura, K. Tsuruta, F. Shimojo, and A. Nakano
    AIP Advances 6 (2016) 015305 (7 pp.)
    DOI: 10.1063/1.4939848
  7. The nature of free-carrier transport in organometal halide perovskites
    T. Hakamata, K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Scientific Reports 6 (2016) 19599 (5 pp.)
    DOI: 10.1038/srep19599
  8. Nanocarbon synthesis by hightemperature oxidation of nanoparticles
    K. Nomura, R. K. Kalia, Y. Li, A. Nakano, P. Rajak, C. Sheng, K. Shimamura, F. Shimojo, and P. Vashishta
    Scientific Reports 6 (2016) 24109 (7 pp.)
    DOI: 10.1038/srep24109
  9. Role of oxygen vacancy in dissociation of oxygen molecule on SOFC cathode: ab initio molecular dynamics simulation
    S. Sugiura, Y. Shibuta, K. Shimamura, M. Misawa, F. Shimojo, and S. Yamaguchi
    Solid State Ionics 285 (2016) 209-214
    DOI: 10.1016/j.ssi.2015.06.008

Publications 2015

  1. First principles calculation of CH4 decomposition on nickel (111) surface
    Rizal Arifin, Y. Shibuta, K. Shimamura, and F. Shimojo
    The European Physical Journal B 88 (2015) 303 (9 pp.)
    DOI: 10.1140/epjb/e2015-60557-7
  2. A crossover in anisotropic nanomechanochemistry of van der Waals crystals
    K. Shimamura, M. Misawa, Y. Li, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    Applied Physics Letters 107(2015) 231903 (5 pp.)
    DOI: 10.1063/1.4937268
  3. Nonadiabatic simulation to study the photoexcited phase change in Ge2Sb2Te5
    S. Hattori and F. Shimojo
    Transactions of the Materials Research Society of Japan 40 (2015) 397-400
    DOI: 10.14723/tmrsj.40.397
  4. Proton Migration on Hydrated Surface of Cubic ZrO2: Ab initio Molecular Dynamics Simulation
    R. Sato, S. Ohkuma, Y. Shibuta, F. Shimojo, and S. Yamaguchi
    The Journal of Physical Chemistry C 119 (2015) 28925-28933
    DOI: 10.1021/acs.jpcc.5b09026
  5. Quantum Molecular Dynamics in the Post-petaflops Era
    N. A. Romero, A. Nakano, K. Riley, F. Shimojo, et al.
    Computer 48 (2015) 33-41
    DOI: 10.1109/MC.2015.337
  6. Structural Changes of Short- and Intermediate-Range Order in Liquid Arsenic under Pressure
    S. Ohmura, A. Chiba, Y. Yanagawa, A. Koura, K. Tsuji, and F. Shimojo
    Journal of the Physical Society of Japan 84 (2015) 094602 (6 pp.)
    DOI: 10.7566/JPSJ.84.094602
  7. First-Principles Study of the Adsorption/Dissociation Reactions of Water on a Fe- and Co-Al2O4 Cluster
    M. Misawa, A. Koura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    e-Journal of Surface Science and Nanotechnology 13 (2015) 410-412
  8. Reaction of ethylene molecules with a nickel cluster: ab initio molecular dynamics study
    K. Shimamura, Rizal Arifin, T. Oguri, Y. Shibuta, S. Ohmura, F. Shimojo, and S. Yamaguchi
    Transactions of the Materials Research Society of Japan 40 (2015) 215-218
    DOI: 10.14723/tmrsj.40.215
  9. Ab initio Molecular Dynamics Simulation of Ethylene Reaction on Nickel (111) Surface
    Rizal Arifin, Y. Shibuta, K. Shimamura, F. Shimojo, and S. Yamaguchi
    The Journal of Physical Chemistry C 119 (2015) 3210-3216
    DOI: 10.1021/jp512148b
  10. Ab initio molecular dynamics simulation of ethanol decompositionon on platinum cluster at initial stage of carbon nanotube growth
    Y. Shibuta, K. Shimamura, Rizal Arifin, and F. Shimojo
    Chemical Physics Letters 636 (2015) 110 - 116
    DOI: 10.1016/j.cplett.2015.07.035
  11. Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures
    E. Brown, C. Sheng, K. Shimamura, F. Shimojo, and A. Nakano
    Journal of Applied Physics 117 (2015) 054307 (8 pp.)
    DOI: 10.1063/1.4907534
  12. Oxygen 2p Partial Density of States and Bond Angles around O Atoms in SiO2 Glass
    S. Hosokawa, H. Sato, K. Mimura, Y. Tezuka, D. Fukunaga, Y. Matsuzaki, and F. Shimojo
    Journal of the Physical Society of Japan 84 (2015) 024605 (6 pp.)
    DOI: 10.7566/JPSJ.84.024605

Publications 2014

  1. Structural Properties of Fe2O3 at High Temperatures
    M. Misawa, S. Ohmura, and F. Shimojo
    Journal of the Physical Society of Japan 83 (2014) 105002 (2 pp.)
    DOI: 10.7566/JPSJ.83.105002
  2. Hydrogen-on-Demand Using Metallic Alloy Nanoparticles in Water
    K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    Nano Letters 14 (2014) 4090-4096
    DOI: 10.1021/nl501612v
  3. Twin superlattice-induced large surface recombination velocity in GaAs nanostructures
    C. Sheng, E. Brown, F. Shimojo, and A. Nakano
    Applied Physics Letters 105 (2014) 231602 (5 pp.)
    DOI: 10.1063/1.4903487
  4. A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations
    F. Shimojo, S. Hattori, R. K. Kaila, M. Kunaseth, W. Mou, A. Nakano, K. Nomura, S. Ohmura, P. Rajak, K. Shimamura, and P. Vashishta
    Journal of Chemical Physics 140 (2014) 18A529 (14 pp.)
    DOI: 10.1063/1.4869342
  5. Low reactivity of methane on copper surface during graphene synthesis via CVD process: ab initio molecular dynamics simulation
    Y. Shibuta, Rizal Arfin, K. Shimamura, T. Oguri, F. Shimojo, and S. Yamaguchi
    Chemical Physics Letters 610-611 (2014) 33-38
    DOI: 10.1016/j.cplett.2014.06.058
  6. Bond dissociation mechanism of ethanol during carbon nanotube synthesis via alcohol catalytic CVD technique: ab initio molecular dynamics simulation
    T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo, and S. Yamaguchi
    Chemical Physics Letters 595-596 (2014) 185-191 (selected as Editor's Choice)
    DOI: 10.1016/j.cplett.2014.02.002
  7. Local clusters in a distorted rocksalt GeTe crystal found by x-ray fluorescence holography
    S. Hosokawa, N. Happo, S. Senba, T. Ozaki, T. Matsushita, A. Koura, F. Shimojo, and K. Hayashi
    Journal of the Physical Society of Japan 83 (2014) 124602 (8 pp.)
    DOI: 10.7566/JPSJ.83.124602
  8. Oxygen 2p partial density of states in a typical oxide glass B2O3
    S. Hosokawa, H. Sato, K. Mimura, Y. Tezuka, D. Fukunaga, K. Shimamura, and F. Shimojo
    Journal of the Physical Society of Japan 83 (2014) 114601 (6 pp.)
    DOI: 10.7566/JPSJ.83.114601
  9. Cation/anion dependence of metal ammine borohydrides/chlorides studied by ab initio calculations
    A. Yamane, F. Shimojo, T. Ichikawa, and Y. Kojima
    Computational and Theoretical Chemistry 1039 (2014) 71-74
    DOI: 10.1016/j.comptc.2014.04.033

Publications 2013

  1. Bonding and Structure of Ceramic-Ceramic Interfaces
    K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 111 (2013) 066103 (5 pp.)
  2. Concentration dependence of the dynamic properties of liquid TlxSe1-x based on ab initio molecular-dynamics simulations
    A. Koura and F. Shimojo
    Journal of the Physical Society of Japan 82 (2013) 094602 (5 pp.)
  3. Effects of twins on the electronic properties of GaAs
    K. Shimamura, Z. Yuan, F. Shimojo, and A. Nakano
    Applied Physics Letters 103 (2013) 022105 (4 pp.)
  4. Dynamic Structure of a Molecular Liquid S0.5Cl0.5: ab initio Molecular-Dynamics Simulations
    S. Ohmura, H. Shimakura, Y. Kawakita, F. Shimojo, and M. Yao
    Journal of the Physical Society of Japan 82 (2013) 074602 (7 pp.)
  5. Dynamic asymmetry of self-diffusion in liquid ZnCl2 under pressure: ab initio molecular dynamics study
    A. Koura, S. Ohmura, and F. Shimojo
    Journal of Chemical Physics 138 (2013) 134504 (7 pp.)
  6. Large nonadiabatic quantum molecular dynamics simulations on parallel computers
    F. Shimojo, S. Ohmura, W. Mou, R. K. Kalia, A. Nakano, and P. Vashishta
    Computer Physics Communications 184 (2013) 1-8
  7. Ab initio Molecular Dynamics Simulation of the Dissociation ofEthanol on a Nickel Cluster: Understanding the Initial Stage of Metal-Catalyzed Growth of Carbon Nanotubes
    T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo, and S. Yamaguchi
    The Journal of Physical Chemistry C 117 (2013) 9983-9990
  8. Ab initio molecular dynamics simulation of dissociation of methane on nickel(111) surface: unravelling initial stage of graphene growth via a CVD technique
    Y. Shibuta, Rizal Arfin, K. Shimamura, T. Oguri, F. Shimojo, and S. Yamaguchi
    Chemical Physics Letters 565 (2013) 92-97
  9. Interfacial design for reducing charge recombination in photovoltaics
    S. Hattori, W. Mou, P. Rajak, F. Shimojo, and A. Nakano
    Applied Physics Letters 102 (2013) 093302 (5 pp.)
  10. Nanoscopic mechanisms of singlet fission in amorphous molecular solid
    W. Mou, S. Hattori, P. Rajak, F. Shimojo, and A. Nakano
    Applied Physics Letters 102 (2013) 173301 (5 pp.)
  11. Ab initio study of dissociation reaction of ethylene molecules on Ni cluster
    K. Shimamura, T. Oguri, Y. Shibuta, S. Ohmura, F. Shimojo, and S. Yamaguchi
    Journal of Physics: Conference Series 454 (2013) 012022 (7 pp.)
  12. Critical size for the generation of misfit dislocations and their effects on electronic properties in GaAs nanosheets on Si substrate
    Z. Yuan, K. Shimamura, F. Shimojo, and A. Nakano
    Journal of Applied Physics 114 (2013) 074316 (7 pp.)
  13. Does the 8-N bonding rule break down in As2Se3 glass?
    S. Hosokawa, A. Koura, J.-F. Berar, W.-C. Pilgrim, S. Kohara, and F. Shimojo
    Europhysics Letters 102 (2013) 66008 (6 pp.)
  14. Transverse excitations in liquid Sn
    S. Hosokawa, S. Munejiri, M. Inui, Y. Kajihara, W.-C. Pilgrim, Y. Ohmasa, S. Tsutsui, A. Q. R. Baron, F. Shimojo, and K. Hoshino
    Journal of Physics: Condensed Matter 25 (2013) 112101 (5 pp.)
    (selected as IOPselect)

Publications 2012

  1. Molecular control of photoexcited charge transfer and recombination at a quaterthiophene/zinc oxide interface
    W. Mou, S. Ohmura, F. Shimojo, and A. Nakano
    Applied Physics Letters 100 (2012) 203306 (5 pp.)
  2. Enhanced charge transfer by phenyl groups at a rubrene/C60 interface
    W. Mou, S. Ohmura, S. Hattori, K. Nomura, F. Shimojo, and A. Nakano
    Journal of Chemical Physics 136 (2012) 184705 (4 pp.)
  3. Static and dynamic structures of liquid tin at high pressure from ab initio molecular dynamics
    S. Munejiri, F. Shimojo, and K. Hoshino
    Physical Review B 86 (2012) 104202 (9 pp.)
  4. Ab initio molecular dynamics study of diffusion mechanism in liquid B2O3 under pressure
    S. Ohmura and F. Shimojo
    Journal of Physics: Conference Series 402 (2012) 012012 (7 pp.)
  5. Molecular Dynamics Simulation of Crack Fracture Mechanism by Stealth Dicing
    K. Shimamura, J. Okuma, S. Ohmura and F. Shimojo
    Journal of Physics: Conference Series 402 (2012) 012044 (9 pp.)

Publications 2011

  1. Polymerization transition in liquid AsS under pressure: ab initio molecular dynamics study
    S. Ohmura and F. Shimojo
    Physical Review B 84 (2011) 224202 (7 pp.)
  2. Ab initio molecular dynamics study of the metallization of liquid selenium under pressure
    S. Ohmura and F. Shimojo
    Physical Review B 83 (2011) 134206 (7 pp.)
  3. Hydrogen Production from Water Using Aluminum-Cluster Catalysts
    S. Ohmura, F. Shimojo, R. K. Kalia, M. Kunaseth, A. Nakano, and P. Vashishta
    Journal of Chemical Physics 134 (2011) 244702 (8 pp.)
  4. Atomistic Mechanisms of Rapid Energy Transport in Light-Harvesting Molecules
    S. Ohmura, S. Koga I. Akai, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 98 (2011) 113302 (3 pp.)
  5. Effects of solvation shells and cluster size on the reaction of aluminum clusters with water
    W. Mou, S. Ohmura, A. Hemeryck, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    AIP Advances 1 (2011) 042149 (13 pp.)
  6. Ab initio study on the hydrogen desorption from MH-NH3 (M = Li, Na, K) hydrogen storage systems
    A. Yamane, F. Shimojo, K. Hoshino, T. Ichikawa, and Y. Kojima
    Journal of Chemical Physics 134 (2011) 124515 (8 pp.)
  7. Real-space investigation of a transverse wave in a liquid system generated by a molecular-dynamics simulation
    S. Munejiri, F. Shimojo, and K. Hoshino
    Computer Physics Communications 182 (2011) 58-61
  8. Ab Initio Molecular Dynamics Study of Disordered Materials
    S. Ohmura and F. Shimojo
    Molecular Dynamics of Nanobiostructures (Nova Science Publishers, New York, 2011) pp.83-93
  9. Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory
    F. Shimojo, S. Ohmura, A. Nakano, R. K. Kalia, and P. Vashishta
    The European Physical Journal - Special Topics 196 (2011) 53-63
  10. Atomic diffusion in covalent liquids under pressure from ab initio molecular dynamics
    S. Ohmura and F. Shimojo
    EPJ Web of Conferences 15 (2011) 02003 (4 pp.)
  11. Ab initio molecular-dynamics study of structural and electronic properties of liquid MgSiO3 under pressure
    R. Yoshimura, S. Ohmura, and F. Shimojo
    EPJ Web of Conferences 15 (2011) 02004 (4 pp.)
  12. Effects of system-size and inner-core 2p states on melting of dense sodium at high pressure: ab initio molecular-dynamics simulation
    A. Yamane, F. Shimojo, and K. Hoshino
    EPJ Web of Conferences 15 (2011) 01009 (4 pp.)
  13. Cluster size effect on hydrogen desorption process from LinHn-NH3 hydrogen storage system
    A. Yamane, F. Shimojo, and K. Hoshino, T. Ichikawa, and Y. Kojima
    Journal of Alloys and Compounds 509S (2011) S728-S731

Publications 2010

  1. Ab initio molecular-dynamics study of structural, bonding, and dynamic properties of liquid B2O3 under pressure
    S. Ohmura and F. Shimojo
    Physical Review B 81 (2010) 014208 (8 pp.)
  2. Molecular Dynamics Simulations of Rapid Hydrogen Production from Water Using Aluminum Clusters as Catalyzers
    F. Shimojo, S. Ohmura, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 104 (2010) 126102 (4 pp.)
  3. Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions
    F. Shimojo, Z. Wu, A. Nakano, R. K. Kalia, and P. Vashishta
    Journal of Chemical Physics 132 (2010) 094106 (8 pp.)
  4. H2 desorption from LiH cluster and NH3 molecule studied by ab initio molecular dynamics simulation
    A. Yamane, F. Shimojo, K. Hoshino, T. Ichikawa, and Y. Kojima
    Journal of Molecular Structure: THEOCHEM 944 (2010) 137-145
  5. DNA Sequencing via Quantum Mechanics and Machine Learning
    H. Yuen, F. Shimojo, K. Zhang, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    International Journal of Computational Science 4 (2010) 352-370

Publications 2009

  1. Anomalous Pressure Dependence of Self-Diffusion in Liquid B2O3: an ab initio Molecular-Dynamics Study
    S. Ohmura and F. Shimojo
    Physical Review B 80 (2009) 020202(R) (4 pp.)
  2. Enhanced Reactivity of Nanoenergetic Materials: A First-Principles Molecular Dynamics Study Based on Divide-and-Conquer Density Functional Theory
    F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    Applied Physics Letters 95 (2009) 043114 (4 pp.)
  3. Ab initio Molecular-Dynamics Study of Intermolecular Correlations in Liquid Se0.5Cl0.5
    A. Koga, S. Ohmura, and F. Shimojo,
    Journal of the Physical Society of Japan 78 (2009) 074601 (6 pp.)
  4. Molecular Dynamical Approach to the Conformational Transition in Peptide Nanorings and Nanotubes
    M. Teranishi, H. Okamoto, K. Takeda, K. Nomura, A. Nakano, R. K. Kalia, P. Vashishta, and F. Shimojo
    The Journal of Physical Chemistry B 113 (2009) 1473-1484
  5. Reconstruction of carbon atoms around a point defect of a graphene: a hybrid quantum/classical molecular-dynamics simulation
    Y. Kowaki, A. Harada, F. Shimojo, and K.Hoshino
    Journal of Physics: Condensed Matter 21 (2009) 064202 (4 pp.)
  6. First-Principles Study of Molecular Reactions at Metal/Perovskite-Oxide Interface
    F. Shimojo,
    ECS Transactions 16 (2009) 15-22
  7. Large Spatiotemporal-scale Material Simulations on Petaflops Computers
    K. Nomura, W. Wang, R. K. Kalia, A. Nakano, P. Vashishta, and F. Shimojo
    Multiscale Simulation Methods in Molecular Sciences, edited by J. Grotendorst, N. Attig, S. Blgel, and D. Marx (John von Neumann Institut furComputing, Julich, Germany, 2009) p. 321-336

  8. Response to "Comment on "Nanoindentation hardness anisotropy of alumina crystal: a molecular-dynamics study""
    K. Nishimura, H. Chen, R. K. Kalia, A. Nakano, K. Nomura, P. Vashishta, and F. Shimojo
    Applied Physics Letters 94 (2009) 146102 (2 pp.)

Publications 2008

  1. Mechanism of Atomic Diffusion in Liquid B2O3: an ab initio Molecular-Dynamics Study
    S. Ohmura and F. Shimojo
    Physical Review B 78 (2008) 224206 (6 pp.)
  2. Concentration dependence of structural and bonding properties of liquid Tl-Se alloys by ab initio molecular-dynamics simulations
    A. Koura and F. Shimojo
    Physical Review B 78 (2008) 104203 (9 pp.)
  3. Electronic Processes in Fast Thermite Reaction: A First-Principles Molecular Dynamics Study
    F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    Physical Review E 77 (2008) 066103 (7 pp.)
  4. Effects of Inner-Core 2p States on Melting Curve and Structure of Dense Sodium at High Pressures
    A. Yamane, F. Shimojo, and K. Hoshino
    Journal of the Physical Society of Japan 77 (2008) 064603 (7 pp.)
  5. Atomistic damage mechanisms during hypervelocity projectile impact on AlN: A large-scale parallel molecular dynamics simulation study
    P. S. Branicio, R. K. Kalia, A. Nakano, P. Vashishtaa, F. Shimojo, and J. P. Rino
    Journal of the Mechanics and Physics of Solids 56 (2008) 1955-1988
  6. Pressure-induced Structural Changes in Liquid Cadmium Telluride: ab initio Molecular-Dynamics Study
    Y. Miyata, F. Shimojo, and M. Aniya
    Physical Review B 77 (2008) 125217 (8 pp.)
  7. De Novo Ultrascale Atomistic Simulations on High-End Parallel Supercomputers
    A. Nakano, R. K. Kalia, K. Nomura, A. Sharma, P. Vashishta, F. Shimojo, A. C. T. van Duin, W. A. Goddard, III, R. Biswas, D. Srivastava, and L. H. Yang
    International Journal of High Performance Computing Applications 22 (2008) 113-128
  8. Divide-and-Conquer Density Functional Theory on Hierarchical Real-Space Grids: Parallel Implementation and Applications
    F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 77 (2008) 085103 (12 pp.)
  9. Static and dynamic structure and the atomic dynamics of liquid Ge from first-principles molecular-dynamics simulations
    S. Munejiri, T. Masaki, T. Itami, F. Shimojo, and K. Hoshino
    Physical Review B 77 (2008) 014206 (12 pp.)
  10. Structural and Electronic Properties of Liquid InAs under Pressure
    F. Shimojo, Y. Miyata, T. Sugahara, T. Hattori, and K. Tsuji
    Journal of Physics: Conference Series 98 (2008) 042016 (4 pp.)
  11. Ab initio Molecular-Dynamics Study of Structural and Electronic Properties of
    Liquid SrGeO3 under Pressure
    T. Sugahara, F. Shimojo, and M. Aniya
    Journal of Physics: Conference Series 98 (2008) 042004 (4 pp.)
  12. Pressure-induced Structural Change in Liquid CdTe
    Y. Miyata, T. Sugahara, F. Shimojo, and M. Aniya
    Journal of Physics: Conference Series 98 (2008) 042012 (4 pp.)
  13. Structure of Liquid Tin under High Pressure by ab initio Molecular-Dynamics Simulation
    S. Munejiri, F. Shimojo, K. Hoshino, and A. Di Cicco
    Journal of Physics: Conference Series 98 (2008) 042010 (4 pp.)
  14. Pressure dependence of the structure of liquid Na
    A. Yamane, F. Shimojo, and K. Hoshino
    Journal of Physics: Conference Series 98 (2008) 012024 (4 pp.)
  15. Structural and electronic properties of liquid carbon: ab initio molecular-dynamics simulation
    A. Harada, F. Shimojo, and K. Hoshino
    Journal of Physics: Conference Series 98 (2008) 042014 (4 pp.)
  16. Absorption Mechanism of Proton on Perovskite Oxide Surface
    S. Munejiri, F. Shimojo, K. Hoshino, and A. Di Cicco
    Solid State Ionics 179 (2008) 807-810
  17. 第一原理シミュレーションによるナノイオニクス現象の解明
    下條冬樹，渡邉聡
    監修：山口周，「ナノイオニクス―最新技術とその展望―」，シーエムシー出版，(2008)，pp.11-20
  18. Metascalable molecular dynamics simulation of nano-mechano-chemistry
    F. Shimojo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    Journal of Physics: Condensed Matter 20 (2008) 294204 (9 pp.)

Publications 2007

  1. Pressure induced structural change of liquid InAs and the systematics of liquid III-V compounds
    T. Hattori, K. Tsuji, Y. Miyata, T. Sugahara, and F. Shimojo
    Physical Review B 76 (2007) 144206 (10 pp.)
  2. A divide-and-conquer/cellular-decomposition framework formillion-to-billion atom simulations of chemical reactions
    A. Nakano, R. K. Kalia, K. Nomura, A. Sharma, P. Vashishta, F. Shimojo, A. C. T. van Duin, W. A. Goddard III, R. Biswas, and D. Srivastava
    Computational Materials Science 38 (2007) 642-652
  3. RDX (1,3,5-trinitro-1,3,5-triazine) decomposition and chemisorption on Al(111) surface:first-principles molecular dynamics study
    N. Umezawa, R. K. Kalia, A. Nakano, P. Vashishta, and F. Shimojo
    Journal of Chemical Physics 126 (2007) 234702 (7 pp.)
  4. Radius dependence of the melting temperature of single-walledcarbon nanotube: molecular-dynamics simulations
    Y. Kowaki, A. Harada, F. Shimojo, and K. Hoshino
    Journal of Physics: Condensed Matter 19 (2007) 436224 (9 pp.)
  5. Ab initio Molecular-Dynamics Simulations of Superionic Phases of Cu Halides and Ag Chalcogenides
    F. Shimojo and M. Aniya
    SUPERIONIC CONDUCTOR PHYSICS (World Scientific, Singapore, 2007) p.61-66
  6. Pressure Dependence of the Effective Charge in Copper Halides
    M. Aniya and F. Shimojo
    SUPERIONIC CONDUCTOR PHYSICS (World Scientific, Singapore, 2007) p.57-60
  7. Dynamical structure of fluid mercury: molecular-dynamics simulations
    K. Hoshino, S. Tanaka, and F. Shimojo
    Journal of Non-Crystalline Solids 353 (2007) 3389-3393
  8. Dynamic properties of the liquid phosphorus studiedby ab initio molecular-dynamics simulations
    Y. Senda, F. Shimojo, and K. Hoshino
    Journal of Non-Crystalline Solids 353 (2007) 3488-3491
  9. Structure of fluid Rb: ab initio molecular-dynamics simulations
    F. Shimojo, M. Aniya, K. Hoshino, and Y. Zempo
    Journal of Non-Crystalline Solids 353 (2007) 3492-3494
  10. Dynamic structure of molten CuI: ab initio molecular-dynamics simulations
    F. Shimojo, S. Munejiri, M. Aniya, and K. Hoshino
    Journal of Non-Crystalline Solids 353 (2007) 3505-3509
  11. Pressure-induced structural change of liquid carbon: ab initio molecular-dynamics simulations
    A. Harada, F. Shimojo, and K. Hoshino
    Journal of Non-Crystalline Solids 353 (2007) 3519-3522
  12. Hydrogen desorption from nanostructured graphite : ab initio molecular-dynamics studies
    A. Harada, F. Shimojo, and K. Hoshino
    Journal of Physics: Condensed Matter 19 (2007) 365209 (7 pp.)
  13. Ab initio study of proton dynamics on perovskite oxide surfaces
    F. Shimojo
    Science and Technology of Advanced Materials 8 (2007) (2007) 504-510

Publications 2006

  1. High Pressure Phases of InP: An ab initio and Molecular-Dynamics Study
    P. S. Branicio, J. P. Rino, and F. Shimojo
    Applied Physics Letters 88 (2006) 161919-1 -- 161919-3
  2. Effects of Cu alloying on structural and electronic properties in amorphous Cux(As0.4S0.6)1-x : ab initio molecular-dynamics simulations
    F. Shimojo and M. Aniya
    Physical Review B 73 (2006) 235212-1 -- 235212-11
  3. Chain Structure and Electronic States of Liquid Rb-Se Mixtures Alkali-Chalcogen Mixtures by ab initio Molecular-Dynamics Simulations
    F. Shimojo and K. Hoshino
    Physical Review B 74 (2006) 104202-1 -- 104202-6
  4. Ab initio Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI F. Shimojo, T. Inoue, M. Aniya, T. Sugahara, and Y. Miyata
    Journal of the Physical Society of Japan 75 (2006) 114602-1 -- 114602-7
  5. Effects of Long-Range Interactions on the Structure of Supercritical Fluid Mercury : Large-Scale Molecular-Dynamics Simulations
    A. Yamane, F. Shimojo, and K. Hoshino
    Journal of the Physical Society of Japan 75 (2006) 124602-1 -- 124602-8
  6. Atomic structure and bonding properties in amorphous Cux(As2S3)1-x by ab initio molecular-dynamics simulations
    M. Aniya and F. Shimojo
    Journal of Non-Crystalline Solids 352 (2006) 1510-1513
  7. Coupled motions of ions and electrons in some superionic conductors : an ab-initio molecular dynamics study
    M. Aniya and F. Shimojo
    Solid State Ionics 177 (2006) 1567-1572
  8. 第一原理的手法を用いた液体の理論研究と中性子実験
    下條　冬樹
    日本中性子科学会誌「波紋」 16, No. 1 (2006) 40-43
  9. Atomic Dynamics in Superionic Conductors by ab initio Molecular-Dynamics Simulations in Physics of Solid State Ionics , edited by T. Sakuma & H. Takahashi
    F. Shimojo
    (Research Signpost, Kerala, 2006) pp.65-89

 

Publications 2005

  1. Structural and electronic properties of liquid arsenic sulfide at high temperatures : ab initio molecular-dynamics simulations
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Journal of the Physical Society of Japan 74 (2005) 621-625
  2. Diffusion Mechanism of Ag ions in Superionic Conductor Ag2Se from ab initio Molecular-Dynamics Simulations
    F. Shimojo and M. Aniya,
    Journal of the Physical Society of Japan 74 (2005) 1224-1230
  3. Embedded Divide-and-Conquer Algorithm on Hierarchical Real-Space Grids : Parallel Molecular Dynamics Simulation Based on Linear-Scaling Density Functional Theory
    F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta,
    Computer Physics Communications 167 (2005) 151-164
  4. Pressure-Induced Structural Change of Liquid Carbon Studied by ab initio Molecular-Dynamics Simulations
    A. Harada, F. Shimojo, and K. Hoshino,
    Journal of the Physical Society of Japan 74 (2005) 2017-2024
  5. A Desorption Mechanism of Hydrogen Atoms Adsorbed on a Graphite Layer : ab initio Molecular-Dynamics Simulations
    A. Harada, F. Shimojo, and K. Hoshino,
    Journal of the Physical Society of Japan 74 (2005) 2270-2276
    (Selected as ``Papers of Editors Choice'')
  6. Brittle dynamic fracture of crystalline 3C-SiC via molecular dynamics simulation
    H. Kikuchi, A. Nakano, R. K. Kalia, P. Vashishta, P. S. Branicio, and F. Shimojo,
    Journal of Applied Physics 98 (2005) 103524-1 -- 103524-4
  7. Temperature dependence of the chemical bonding and ion dynamics in CuI
    M. Aniya and F. Shimojo,
    Solid State Ionics 176 (2005) 2481-2486
  8. Dynamic properties of AgI1-xClx : A molecular-dynamics study
    S. Hamakawa, M. Aniya and F. Shimojo,
    Solid State Ionics 176 (2005) 2471-2475
  9. Molecular Dynamics Simulation of the Phase Behavior of AgI1-xClx
    S. Hamakawa, M. Aniya, and F. Shimojo,
    Journal of Thermal Analysis and Calorimetry 81 (2005) 559-562
  10. 計算機シミュレーションで見るペロブスカイト型酸化物中のプロトン伝導メカニズム
    下條　冬樹,
    月刊「マテリアルインテグレーション」 18, No. 7 (2005) 37-41
  11. Virtualization-Aware Application Framework for Hierarchical Multiscale Simulations on a Grid in COMPUTATIONAL METHODS IN LARGE SCALE SIMULATION, edited by Khin-Yong Lam & Heow-Pueh Lee
    A. Nakano, R. K. Kalia, A. Sharma, P. Vashishta, S. Ogata, and F. Shimojo,
    (World Scientific, Singapore, 2005) pp.229-243

 

Publications 2004

  1. The semiconductor-metal transition in the liquid In2Te3 studied by ab initio molecular-dynamics simulations
    R. Goto, F. Shimojo, and K. Hoshino,
    Journal of the Physical Society of Japan 73 (2004) 956-963
  2. Environmental Effects of H2O on Fracture Initiation in Silicon: A Hybrid Electronic-Density-Functional/Molecular-Dynamics Study
    S. Ogata, F. Shimojo, A. Nakano, P. Vashishta, and R. K. Kalia,
    Journal of Applied Physics 95 (2004) 5316-5323
  3. Medium range order in oxide and chalcogenide superionic glasses: A comparative study by using the average electronegativity
    M. Aniya and F. Shimojo,
    Journal of Non-Crystalline Solids (2004)
  4. Anomalous Cation-Cation Interactions in Molten CuI: ab initio Molecular-Dynamics Simulations
    F. Shimojo, M. Aniya, and K. Hoshino,
    Journal of the Physical Society of Japan 73 (2004)
  5. Diffusion Mechanism of Cu Ions in Superionic Conductor CuI: ab initio Molecular-Dynamics Simulation
    F. Shimojo and M. Aniya,
    Journal of the Ceramic Society of Japan (Supplement) 112 (2004) S729-S731
    (Proceedings of The 5th International Meeting of Pacific Rim Ceramic Societies (PacRim5), Nagoya, Japan, 29 September-2 October, 2003)
  6. Ion Dynamics in CuI: Testing the Bond Fluctuation Model by an Ab Initio Molecular Dynamics
    M. Aniya and F. Shimojo,
    Solid State Ionics: the Science and Technology of Ions in Motion, edited by B.V.R. Chowdari, H.-I. Yoo, G.M. Choi and I.-H. Lee (World Scientific Publishing, 2004) pp.819-826
    (Proceedings of The 9th Asian Conferences on Solid State Ionics (ACSSI-9), Jeju, Korea, June 6-11, 2004)

 

Publications 2003

  1. Structural, Mechanical, and Vibrational Properties of Ga1-xInxAs Alloys: A Molecular Dynamics Study
    P. S. Branicio, R. K. Kalia, A. Nakano, J. P. Rino, F. Shimojo, and P. Vashishta,
    Applied Physics Letters 82 (2003) 1057-1059
  2. Temperature dependence of the microscopic structure of liquid In2Te3: ab initio molecular-dynamics simulations
    R. Goto, F. Shimojo, and K. Hoshino,
    Journal of the Physical Society of Japan 72 (2003) 320-324
  3. Structure of liquid Sn over a wide temperature range from neutron scattering experiments and first-principles molecular dynamics simulation: A comparison to liquid Pb
    T. Itami, S. Munejiri, T. Masaki, H. Aoki, Y. Ishii, T. Kamiyama, Y. Senda, F. Shimojo and K. Hoshino,
    Physical Review B 67 (2003) 064201-1 - 064201-12
  4. Dynamic Properties of Disordered Phases of Carbon by an Empirical Potential: Stringent Tests toward Hybrid Approach with Density-Functional Theory
    A. Harada, F. Shimojo, and K. Hoshino,
    Journal of the Physical Society of Japan 72 (2003) 822-828
  5. Molecular dynamics study of structural, mechanical, and vibrational properties of crystalline and amorphous Ga1-xInxAs Alloys
    P. S. Branicio, J. P. Rino, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta,
    Journal of Applied Physics 94 (2003) 3840-3848
  6. Bonding Properties of Liquid Tellurium under Pressure: A Maximally Localized Wannier Function Approach with Ultrasoft Pseudopotentials
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Journal of the Physical Society of Japan 72 (2003) 2417-2420
  7. Diffusion of Mobile Ions and Bond Fluctuations in Superionic Conductor CuI from ab initio Molecular-Dynamics Simulations
    F. Shimojo and M. Aniya,
    Journal of the Physical Society of Japan 72 (2003) 2702-2705
  8. Ab initio molecular-dynamics simulations of anomalous structural change in liquid tellurium under pressure
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Journal of the Physical Society of Japan 72 (2003) 2822-2828

 

Publications 2002

  1. Atomic and electronic structures in liquid arsenic telluride by ab initio molecular-dynamics simulations
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Journal of Physics: Condensed Matter 14(2002)8425-8433
  2. Hybrid quantum mechanical/molecular dynamics simulation on parallel computers: density functional theory on real-space multigrids
    S. Ogata, F. Shimojo, A. Nakano, P. Vashishta, and R. K. Kalia,
    Computer Physics Communications 149 (2002) 30-38
  3. The metal-nonmetal transition of the liquid phosphorus by ab initio molecular-dynamics simulations
    Y. Senda, F. Shimojo, and K. Hoshino,
    Journal of Physics: Condensed Matter 14 (2002) 3715-3723
  4. Mode-coupling analyses of atomic dynamics for liquid Ge, Sn and Na
    K. Hoshino, F. Shimojo, and S. Munejiri,
    Journal of the Physical Society of Japan 71(2002) 119-124
  5. Pressure-induced structural transformation in GaAs: A molecular-dynamics study
    J. P. Rino, A. Chatterjee, I. Ebbsjo, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta,
    Physical Review B 65 (2002) 195206-1 - 195206-5
  6. Semiconductor-metal transition in liquid arsenic chalcogenides by ab initio molecular-dynamics simulations
    F. Shimojo, S. Munejiri, K. Hoshino, and Y. Zempo,
    Journal of Non-Crystalline Solids 312-314 (2002) 349-355
    (Proceedings of the Eleventh International Conference on Liquid and Amorphous Metals, Yokohama, Japan, 9-14 September, 2001)
  7. Intermediate-range order in liquid and amorphous As2S3 by ab initio molecular-dynamics simulations
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Journal of Non-Crystalline Solids 312-314 (2002) 388-391
    (Proceedings of the Eleventh International Conference on Liquid and Amorphous Metals, Yokohama, Japan, 9-14 September, 2001)
  8. Electronic and atomic structures of supercritical fluid selenium: ab initio molecular-dynamics simulations
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Journal of Non-Crystalline Solids 312-314 (2002) 290-193
    (Proceedings of the Eleventh International Conference on Liquid and Amorphous Metals, Yokohama, Japan, 9-14 September, 2001)
  9. Structure and self-diffusion of liquid germanium studied by a first-principles molecular-dynamics simulations and a neutron scattering experiment
    S. Munejiri, F. Shimojo, K. Hoshino, T. Masaki, Y. Ishii, T. Kamiyama, and T. Itami,
    Journal of Non-Crystalline Solids 312-314(2002) 182-186
    (Proceedings of the Eleventh International Conference on Liquid and Amorphous Metals, Yokohama, Japan, 9-14 September, 2001)
  10. The liquid-liquid phase transition of liquid phosphorous studied by ab initio　molecular-dynamics simulations
    Y. Senda, F. Shimojo, and K. Hoshino,
    Journal of Non-Crystalline Solids 312-314 (2002) 80-84
    (Proceedings of the Eleventh International Conference on Liquid and Amorphous Metals, Yokohama, Japan, 9-14 September, 2001)

 

Publications 2001

  1. Stability of the chain structure in liquid KxTe1-x (x=0.0, 0.2 and 0.5): ab initio molecular-dynamics simulations
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Physical Review B 63 (2001) 094206-1 - 094206-6
  2. Microscopic mechanism of proton conduction in perovskite oxide from ab initio molecular-dynamics simulations
    F. Shimojo and K. Hoshino,
    Solid State Ionics 145 (2001) 421-427
  3. Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
    S. Ogata, E. Lidorikis, F. Shimojo, A. Nakano, P. Vashishta, and R. K. Kalia,
    Computer Physics Communications 138 (2001) 143-154
  4. Liner-scaling density-functional-theory calculations of electronic structures based on real-space grids: design, analysis, and scalability test of parallel algorithms
    F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta,
    Computer Physics Communications 140 (2001) 303-314
  5. Grain boundaries in gallium arsenide nanocrystals under pressure - a parallel molecular dynamics study
    S. Kodiyalam, R. K. Kalia, H. Kikuchi, A. Nakano, F. Shimojo, and P. Vashishta,
    Physical Review Letters 86 (2001) 55-58
  6. Multiscale simulation of nanosystems
    A. Nakano, M. E. Bachlechner, R. K. Kalia, E. Lidorikis, P. Vashishta, G. Z. Voyiadjis, T. J. Campbell, S. Ogata, and F. Shimojo,
    Computing in Science and Engineering 3 (2001) 56-65
  7. Ab initio molecular-dynamics simulation method for complex liquids
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Computer Physics Communications 142 (2001) 364-367
    (Proceedings of Conference on Computational Physics 2000, Queensland, Australia, 3-8 December, 2000)
  8. Photo-induced polymerization in liquid sulfur studied by an ab initio molecular-dynamics simulation
    S. Munejiri, F. Shimojo and K. Hoshino,
    Computer Physics Communications 142 (2001) 131-135
    (Proceedings of Conference on Computational Physics 2000, Queensland, Australia, 3-8 December, 2000)
  9. A survival of the polyanions in liquid alloys
    Y. Senda, F. Shimojo and K. Hoshino,
    Computer Physics Communications 142 (2001) 401-405
    (Proceedings of Conference on Computational Physics 2000, Queensland, Australia, 3-8 December, 2000)
  10. Large-scale molecular-dynamics simulations of materials on parallel computers
    A. Nakano, T. J. Campbell, R. K. Kalia, S. Kodiyalam, S. Ogata, F. Shimojo, P. Vashishta, and P. Walsh,
    Advanced Computing and Analysis Techniques in Physics Research 583 (2001) 57-62
    (AIP Conference Proceedings of VII International Workshop, Batavia, Illinois, USA, 16-20 October 2000)
  11. Hybrid electronic-density-functional/molecular-dynamics simulation on parallel computers: oxidation of Si surface
    S. Ogata, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta,
    Materials Research Society Symposium Proceedings 653 (2001) Z.6.5.1-Z.6.5.6
  12. Structure studies of liquid tin by neutron scattering experiments and ab initio molecular-dynamics simulations
    S. Munejiri, T. Masaki, Y. Ishii, T. Kamiyama, Y. Senda, F. Shimojo, K. Hoshino, and T. Itami,
    Journal of the Physical Society of Japan 70 (2001) Suppl. A 268-270
    (Proceedings of International Symposium on Advances in Neutron Scattering Research, Tokai, Japan, 2000)
  13. ナノ材料シミュレーションの最近の展開
    家富　洋, 尾形　修司, 菊池　英明, 下條　冬樹, 鶴田　健二, 中野　愛一郎, Rajiv K. Kalia, Priya Vashishta,
    月刊「マテリアルインテグレーション」 14 (2001) 3-8

 

Publications 2000

  1. Molecular-dynamics simulation of structural transformation in silicon carbide under pressure
    F. Shimojo, I. Ebbsjo, R. K. Kalia, A. Nakano, J. P. Rino, and P. Vashishta,
    Physical Review Letters 84 (2000) 3338-3341
  2. Dynamic structure of expanded liquid rubidium from a molecular-dynamics simulation
    S. Munejiri, F. Shimojo, and K. Hoshino,
    Journal of Physics: Condensed Matter 12 (2000) 4313-4326
  3. The ionic structure and the electronic states of liquid Li-Pb alloys by ab initio molecular dynamics simulations
    Y. Senda, F. Shimojo, and K. Hoshino,
    Journal of Physics: Condensed Matter 12 (2000) 6101-6112
  4. Temperature dependence of atomic structure in liquid As2Se3: ab initio molecular-dynamics simulations
    F. Shimojo, S. Munejiri, K. Hoshino, and Y. Zempo,
    Journal of Physics: Condensed Matter 12 (2000) 6161-6172
  5. Photo-induced structural change in liquid sulphur
    S. Munejiri, F. Shimojo, and K. Hoshino,
    Journal of Physics: Condensed Matter 12 (2000) 7999-8008
  6. A scalable molecular-dynamics algorithm suite for materials simulations: design-space diagram on 1,024 Cray T3E processors
    F. Shimojo, T. J. Campbell, R. K. Kalia, A. Nakano, S. Ogata, P. Vashishta, and K. Tsuruta,
    Future Generation Computer Systems 17 (2000) 279-291
  7. Role of atomic charge-transfer on sintering of TiO2 nanoparticles: variable-charge molecular dynamics
    S. Ogata, H. Iyetomi, K. Tsuruta, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta,
    Journal of Applied Physics 88 (2000) 6011-6015
  8. Large-scale atomistic modeling of nanoelectronic structures
    A. Nakano, M. E. Bachlechner, P. Branicio, T. J. Campbell, I. Ebbsjo, R. K. Kalia, A. Madhukar, S. Ogata, A. Omeltchenko, J. P. Rino, F. Shimojo, P. Walsh, and P. Vashishta,
    IEEE Transactions on Electron Devices 47 (2000) 1804-1810
  9. Metal-semiconductor transition in liquid-alkali-Te mixtures: ab initio molecular-dynamics simulations
    K. Hoshino, F. Shimojo, and Y. Zempo,
    Journal of Physics: Condensed Matter 12 (2000) A189-A194
  10. Intercluster interaction of TiO2 nanoclusters using variable-charge interatomic potentials
    S. Ogata, H. Iyetomi, K. Tsuruta, F. Shimojo, R. K. Kalia, A. Nakano and P. Vashishta,
    Material Research Society Symposium Proceedings 581 (2000) 667-672
  11. Multimillion atom simulations of nanostructured materials on parallel computers -sintering and consolidation, fracture, and oxidation
    P. Vashishta, M. E. Bachlechner, T. J. Campbell, R. K. Kalia, H. Kikuchi, S. Kodiyalam, A. Nakano, S. Ogata, F. Shimojo, and P. Walsh,
    Progress of Theoretical Physics Supplement 138 (2000) 175-190
    (Proceedings of the Fifth International Conference on Computational Physics (ICCP5), Kanazawa, Japan, 1999)
  12. The microscopic mechanism of the metal-semiconductor transition in liquid alkali-Te mixtures
    K. Hoshino, F. Shimojo, and Y. Zempo,
    Progress of Theoretical Physics Supplement 138 (2000) 191-198
    (Proceedings of the Fifth International Conference on Computational Physics (ICCP5), Kanazawa, Japan, 1999)
  13. The polyanions in liquid alkali-lead alloys - ab initio molecular-dynamics simulations
    Y. Senda, F. Shimojo, and K. Hoshino,
    Progress of Theoretical Physics Supplement 138 (2000) 245-246
    (Proceedings of the Fifth International Conference on Computational Physics (ICCP5), Kanazawa, Japan, 1999)

 

Publications 1999

  1. Atomic structure and charge transfer in liquid Rb-Te mixtures: an ab initio molecular-dynamics simulation
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Physical Review B 59 (1999) 3514-3520
  2. The origin of the first sharp diffraction peak in liquid Na-Pb alloys: ab initio molecular-dynamics simulations
    Y. Senda, F. Shimojo, and K. Hoshino,
    Journal of Physics: Condensed Matter 11 (1999) 2199-2210
  3. The microscopic mechanism of the semiconductor-metal transition in liquid arsenic triselenide
    F. Shimojo, S. Munejiri, K. Hoshino, and Y. Zempo,
    Journal of Physics: Condensed Matter 11 (1999) L153-L158
  4. Composition dependence of the structure and the electronic states of liquid K-Pb alloys: ab initio molecular-dynamics simulations
    Y. Senda, F. Shimojo, and K. Hoshino,
    Journal of Physics: Condensed Matter 11 (1999) 5387-5398
  5. Effects of the spin polarization on structural and electronic properties of supercritical fluid selenium: ab initio molecular-dynamics simulations
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Journal of Physics: Condensed Matter 11 (1999) 8829-8838
  6. The photo-induced structural change in a Se chain and a Se8 ring: an ab initio molecular dynamics simulation
    K. Hoshino, F. Shimojo, and T. Nishida,
    Journal of the Physical Society of Japan 68 (1999) 1907-1911
  7. Structural correlations and mechanical behavior in nanophase silica glasses
    T. J. Campbell, R. K. Kalia, A. Nakano, F. Shimojo, K. Tsuruta, P. Vashishta, and S. Ogata,
    Physical Review Letters 82 (1999) 4018-4021
  8. Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2
    S. Ogata, H. Iyetomi, K. Tsuruta, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta,
    Journal of Applied Physics 86 (1999) 3036-3041
  9. Structural and electronic properties of liquid rubidium
    Y. Zempo, F. Shimojo, K. Hoshino, and M. Watabe,
    Computational Material Science 14 (1999) 19-27
  10. Structural and electronic properties of supercritical fluid selenium: an ab initio molecular-dynamics simulation
    F. Shimojo, K. Hoshino, Y. Zempo, and M. Watabe,
    Journal of Non-Crystalline Solids 250-252 (1999) 542-546
    (Proceedings of the Tenth International Conference on Liquid and Amorphous Metals, Dortmund, Germany, August 30--September 4, 1998)
  11. Ab initio molecular-dynamics study of liquid alkali-tellurium mixtures
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Journal of Non-Crystalline Solids 250-252 (1999) 547-551
    (Proceedings of the Tenth International Conference on Liquid and Amorphous Metals, Dortmund, Germany, August 30--September 4, 1998)
  12. Density dependence of the velocity of sound in expanded liquid mercury by a large-scale molecular-dynamics simulation
    S. Munejiri, F. Shimojo, and K. Hoshino,
    Journal of Non-Crystalline Solids 250-252 (1999) 144-147
    (Proceedings of the Tenth International Conference on Liquid and Amorphous Metals, Dortmund, Germany, August 30--September 4, 1998)
  13. Structure and electronic states of liquid Na-Pb alloys by an ab initio molecular-dynamics simulation
    Y. Senda, F. Shimojo, and K. Hoshino,
    Journal of Non-Crystalline Solids 250-252 (1999) 258-262
    (Proceedings of the Tenth International Conference on Liquid and Amorphous Metals, Dortmund, Germany, August 30--September 4, 1998)
  14. Structure and electronic states of expanded and compressed liquid alkali metals by the ab initio molecular-dynamics simulation
    K. Hoshino and F. Shimojo,
    High Temperature Materials and Processes 18 (1999) 79-85

 

Publications 1998

  1. Effects of doped acceptor ions on proton diffusion in perovskite oxides: a first-principles molecular-dynamics simulation
    F. Shimojo, K. Hoshino, and H. Okazaki,
    Journal of Physics: Condensed Matter 10 (1998) 285-294
  2. Semiconductor-metal transition in fluid selenium: an ab initio molecular-dynamics simulation
    F. Shimojo, K. Hoshino, M. Watabe, and Y. Zempo,
    Journal of Physics: Condensed Matter 10 (1998) 1199-1210
  3. Photo-induced bond breaking in S8 ring: an ab initio molecular-dynamics simulation
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Journal of Physics: Condensed Matter 10 (1998) L177-L182
  4. The density dependence of the velocity of sound in expanded liquid mercury studied by means of a large-scale molecular dynamics simulation
    S. Munejiri, F. Shimojo, and K. Hoshino,
    Journal of Physics: Condensed Matter 10 (1998) 4963-4974
  5. Ground state geometries and electronic states of Li-Na clustersby an ab initio pseudopotential calculation
    Y. Senda, F. Shimojo, and K. Hoshino,
    Journal of the Physical Society of Japan 67 (1998) 916-921
  6. Stable positions and probable migration paths of a proton in Y-doped SrCeO3: an ab initio molecular-dynamics simulation
    F. Shimojo, K. Hoshino, and H. Okazaki,
    Journal of the Physical Society of Japan 67 (1998) 2008-2011
  7. Phase separation in liquid Li-Na alloys by an ab initio molecular-dynamics simulation
    Y. Senda, F. Shimojo, and K. Hoshino,
    Journal of the Physical Society of Japan 67 (1998) 2753-2757
  8. Effects of semicore electrons on the structure of liquid rubidium: an ab initio molecular-dynamics simulation
    F. Shimojo, K. Hoshino, and Y. Zempo,
    Journal of the Physical Society of Japan 67 (1998) 3471-3476
  9. The semiconductor-metal transition in fluid selenium studied by first-principles molecular-dynamics simulation
    K. Hoshino and F. Shimojo,
    Journal of Physics: Condensed Matter 10 (1998) 11429-11438
  10. Causality, stability and fractal in ionic materials
    M. Kobayashi and F. Shimojo,
    Solid State Ionics Science and Technology, edited by B.V.R. Chowdari et al.
    (World Scientific, Singapore, 1998) pp. 515-524
    (Proceedings of the Sixth Asian Conference on Solid State Ionics, Surajkund, India, November 29--December 4, 1998)
  11. First-principles molecular-dynamics simulation of liquid metals and semiconductors
    F. Shimojo and K. Hoshino,
    The Physics of Complex Liquids, edited by F. Yonezawa et al,
    (World Scientific, Singapore, 1998) pp. 68-82
  12. First-principles molecular-dynamics simulation of proton diffusion in perovskite oxides
    F. Shimojo, K. Hoshino, and H. Okazaki,
    Solid State Ionics 113-115 (1998) 319-323
    (Proceedings of the Eleventh International Conference on Solid State Ionics, Hawaii, USA, November, 1997)

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