Papers - OGATA Shuji

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  • Design and Mechanistic Insights into α‑Helical p‑Terphenyl Guanidines as Potent Small-Molecule Antifreeze Agents Reviewed International coauthorship

    Putri Nur Arina Mohd Ariff, Daniel M. Sedgwick, Kenta Iwasawa, Tatsuki Kiyono, Yuji Sumii, Ryoya Ikuta, Masayuki Uranagase, Hidehisa Kawahara, Santos Fustero, Shuji Ogata, and Norio Shibata

    Journal of the American Chemical Society   146   26435 - 26441   2024.09

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/jacs.4c09389

  • Parameterization of a phase field model for ferroelectrics from molecular dynamics data Reviewed International coauthorship

    Dilshod Durdiev, Frank Wendler, Michael Zaiser, Hikaru Azuma, Takahiro Tsuzuki, Shuji Ogata, Tomohiro Ogawa, Ryo Kobayashi, Masayuki Uranagase

    Acta Materialia   283   120513-1 - 120513-14   2024.11

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    DOI: 10.1016/j.actamat.2024.120513

  • Determining thermal activation parameters for ferroelectric domain nucleation in BaTiO3 from molecular dynamics simulations Reviewed International coauthorship

    Dilshod Durdiev, Michael Zaiser, Frank Wendler, Takahiro Tsuzuki, Hikaru Azuma, Shuji Ogata, Ryo Kobayashi, and Masayuki Uranagase

    Applied Physics Letters   124   132901-1 - 132901-5   2024.03

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/5.0187476

  • Asymmetric Domain Nucleation from Dislocation Core in Barium Titanate: Molecular Dynamics Simulation using Machine-Learning Potential through Active Learning Invited Reviewed International coauthorship

    Genki Deguch, Ryo Kobayashi, Hikaru Azuma, Shuji Ogata, Masayuki Uranagase, and Samuele Spreafico

    Physica Status Solidi - Rapid Research Letters   2300292-1 - 2300292-10   2023.09

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    DOI: 10.1002/pssr.202300292

  • Tuning Ferroelectric Properties of Barium Titanate by Lateral Strain: A Molecular Dynamics Simulation Study Invited Reviewed International coauthorship

    Hikaru Azuma, Seiya Shimoi, Takahiro Tsuzuki, Ryo Kobayashi, Masayuki Uranagase, Genki Deguchi, Frank Wendler, Dilshod Durdiev, and Shuji Ogata

    Physica Status Solidi-Rapid Research Letters   2300290-1 - 2300290-7   2023.09

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/pssr.202300290

  • Erratum to Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H+-shift Method Reviewed

    Shuji Ogata and Masayuki Uranagase

    J. Phys. Chem. B   127   6833 - 6834   2023.07

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    DOI: 10.1021/acs.jpcb.3c04443

  • Probing Collective Terahertz Vibrations of hydrogen-bonded water network at buried electrochemical Interfaces Reviewed

    Taichi Isogai, Masayuki Urangase, Kenta Motobayashi, Shuji Ogata, and Katsuyoshi Ikeda

    Chem. Sci.   14   6531 - 6537   2023.05

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/d3sc01734f

  • Protonation of Strained Epoxy Resin Under Wet Conditions via First-Principles Calculations using the H+-shift Method Reviewed

    Shuji Ogata and Masayuki Uranagase

    J. Phys. Chem. B   127   2629 - 2638   2023.03

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    DOI: 10.1021/acs.jpcb.3c00401

  • Microscopic structure and migration of 90° ferroelectric domain wall in BaTiO3 determined via molecular dynamics simulations Reviewed International coauthorship

    Hikaru Azuma, Shuji Ogata, Ryo Kobayashi, Masayuki Uranagase,Takahiro Tsuzuki, Dilshod Durdiev, and Frank Wendler

    J. Appl.Phys.   133   104101-1 - 104101-9   2023.03

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    DOI: 10.1063/5.0138489

  • Pressure-assisted decomposition of tricresyl phosphate on amorphous FeO using hybrid QM-CL simulations Reviewed

    Sota Hayashi, Naoki Uemura, Masayuki Uranagase, and Shuji Ogata

    J. Comput. Chem.   44   766 - 776   2023.03

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    DOI: 10.1002/jcc.27039

  • Vacancy-assisted ferroelectric domain growth in BaTiO3 under an applied electric field: A molecular dynamics study Reviewed International coauthorship

    Takahiro Tsuzuki, Shuji Ogata, Ryo Kobayashi, Masayuki Uranagase, Seiya Shimoi, Dilshod Durdiev, Frank Wendler

    J. Appl. Phys.   131   194101-1 - 194101-10   2022.05

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  • Protonation and weakening of an epoxy resin-SiO2 composite with silane coupling agents under moist conditions Reviewed

    Shuji Ogata, Masayuki Uranagase, Yusuke Takahashi, Tomoya Kishi

    MRS Commun.   12   315 - 321   2022.04

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  • Nonequilibrium molecular dynamics method based on coarse-graining formalism: Application to a nonuniform temperature field system Reviewed International journal

    Masayuki Uranagase and Shuji Ogata

    Physical Review E   104   065301-1 - 065301-17   2021.12

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  • Effects of Mono/Di-Vacancies on Domain Growth of BaTiO3: An Atomistic Computer Simulation Study Reviewed International coauthorship International journal

    Takahiro Tsuzuki, Shuji Ogata, Ryo Kobayashi, et al

    Proc. of the International Conference on Electrical, Computer, Communications and Mechatronics Engineering   2021.10

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  • First-Principles Simulation Study on the Weakening of Silane Coupling to Silica under Alkaline Conditions Reviewed International journal

    Shuji Ogata, Masayuki Uranagase

    J. Phys. Chem. C   2021.10

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  • First-Principles Calculations of the Protonation and Weakening of Epoxy Resin under Wet Conditions Reviewed International journal

    Shuji Ogata, Masayuki Uranagase, Yusuke Takahashi, and Tomoya Kishi

    J. Phys. Chem. B   2021.07

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  • FE-CLIP: a tool for the calculation of the solid-liquid interfacial free energy Reviewed International journal

    Masayuki Uranagase and Shuji Ogata

    Comp. Phys. Commun.   2020.03

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  • Large-scale DFT simulation of quinone molecules encapsulated in single-walled carbon nanotube for novel Li-ion battery cathode Reviewed International journal

    Takahiro Tsuzuki, Shuji Ogata, and Masayuki Uranagase

    Computational Materials Science   171   109281-1 - 109281-8   2020.01

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    DOI: 10.1016/j.commatsci.2019.109281

  • Hybrid Quantum-Classical Simulation of Li Ion Dynamics and the Decomposition Reaction of Electrolyte Liquid at a Negative- Electrode/Electrolyte Interface Reviewed International journal

    Nobuko Ohba, Shuji Ogata, and Ryoji Asahi

    J. Phys. Chem. C   123   9673 - 9679   2019.06

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.8b11737

  • Efficient scheme for calculating work of adhesion between a liquid and polymer-grafted substrate Reviewed International journal

    M. Uranagase, S. Ogata, K. Tanaka, H. Mori, and S. Tajima

    J. Chem. Phys.   149   064703-1 - 064703-9   2018.08

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  • Unveiling the Chemical Reactions Involved in Moisture-Induced Weakening of Adhesion between Aluminum and Epoxy Resin Reviewed International journal

    S. Ogata and M. Uranagase

    J. Phys. Chem. C   122   17748 - 17755   2018.07

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  • Large-scale DFT Simulation about Insertion and Extraction of Li’s for Quinons@SWCNT for Rechargeable Battery Reviewed International journal

    T. Tsuzuki, S. Ogata, M. Uranagase

    MRS Advences   3   1229 - 1234   2017.12

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  • Smart MD-Sampling Method for Interfacial Free Energy between Polymer-grafted Substrate and Liquid Reviewed International journal

    Uranagase and S. Ogata

    MRS Advences   3   519 - 524   2017.12

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    Language:English   Publishing type:Research paper (international conference proceedings)  

    DOI: 10.1557/adv.2018.149

  • Combination of first-principles molecular dynamics and XANES simulations for LiCoO2-electrolyte interfacial reactions in a lithium-ion battery Reviewed International journal

    Tomoyuki Tamura, Masanori Kohyama, and Shuji Ogata

    Phys. Rev. B   96   035107   2017

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  • Moisture-Induced Reduction of Adhesion Strength between Surface Oxidized Al and Epoxy Resin: Dynamics Simulation with Electronc Structure Calculation Reviewed International journal

    Shuji Ogata, Yusuke Takahashi

    J. Phys. Chem. C   120   13630 - 13637   2016.08

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  • Enhanced Si-O Bond Breaking in Silica Glass by Water Dimer: A Hybrid Quantum-Classical Simulation Study Reviewed

    Takahisa Kouno, Shuji Ogata, Takaaki Shimada, Tomoyuki Tamura, and Ryo Kobayashi

    J. Phys. Soc. Jpn.   85   054601-1 - 054601-9   2016.04

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  • Thermal diffusion of correlated Li-ions in graphite: a hybrid quantum-classical simulation study Reviewed

    Nobuko Ohba, Shuji Ogata, Takahisa Kouno, and Ryoji Asahi

    Comp. Mater. Sci.   108   250 - 257   2015.09

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  • A molecular dynamics study on thermal conductivity of thin epoxy polymer sandwiched between alumina fillers in heat-dissipation composite material Reviewed

    K. Tanaka, S. Ogata, R. Kobayashi, T. Tamura, and T. Kouno

    Int. J. Heat and Mass Transfer   89   714 - 723   2015.08

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    DOI: 10.1016/j.ijheatmasstransfer.2015.05.080

  • Molecular dynamics and Monte Carlo hybrid simulation for fuzzy tungsten nanostructure formation Reviewed

    A.M. Ito, A. Takayama, Y. Oda, T. Tamura, R. Kobayashi, T. Hattori, S. Ogata et al.

    Nucl. Fusion   55   073013-1 - 073013-11   2015.08

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  • Hybrid simulation research on formation mechanism of tungsten nanostructure induced by helium plasma irradiation Reviewed

    A.M Ito, A. Takayama, Y. Oda, T. Tamura, R. Kobayashi, T. Hattori, S. Ogata et al.

    J. Nuclear Material   463   109 - 115   2015.08

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  • A molecular dynamics study on bubble growth in tungsten under helium irradiatio Reviewed

    R. Kobayashi, T. Hattori, T. Tamura, and S. Ogata

    J. Nuclear Material   463   1071 - 1074   2015.08

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  • Fluctuating Local Recrystallization of Quasi-Liquid Layer of Sub-Micrometer-Scale Ice: A Molecular Dynamics Study Reviewed

    Yasuhiro Kajima, Shuji Ogata, Ryo Kobayashi, Miyabi Hiyama, and Tomoyuki Tamura

    J. Phys. Soc. Jpn (Letter)   83   083601-1 - 083601-4   2014.07

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  • First-principles investigation of possible clustering of noble gas atoms implanted in bcc tungsten Reviewed

    Tomoyuki Tamura, Ryo Kobayashi, Shuji Ogata, and Atsushi M. Ito

    Modelling Simul. Mater. Sci. Eng.   22   015002-1 - 015002-12   2014.01

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  • Enhanced Heat Transfer through Filler-Polymer Interface by Surface-Coupling Agent in Heat-Dissipation Material: A Non-equilibrium Molecular Dynamics Study Reviewed

    Kouichi Tanaka, Shuji Ogata, Ryo Kobayashi, Tomoyuki Tamura, Masashi Kitsunezuka, and Atsushi Shinma

    J. Appl. Phys.   114   193512-1 - 193512-8   2013.10

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  • Multi-Thousand-Atom DFT Simulation of Li-Ion Transfer through the Boundary between the Solid-Electrolyte Interface and Liquid Electrolyte in a Li-Ion Battery Reviewed

    Shuji Ogata, Nobuko Ohba, and Takahisa Kouno

    J. Phys. Chem. C.   117   17960 - 17968   2013.08

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  • A Monte Carlo Study of Host-Material Deformation Effect on Li Migration in Graphite Reviewed

    Ryo Kobayashi, Nobuko Ohba, Tomoyuki Tamura, and Shuji Ogata

    J. Phys. Soc. Jpn.   82   094603-1 - 094603-8   2013.06

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  • Fast Time-Reversible Algorithms for Molecular Dynamics of Rigid-Body Systems Reviewed

    Yashuhiro Kajima, Miyabi Hiyama, Shuji Ogata, Ryo Kobayashi, and Tomoyuki Tamura

    J. Chem. Phys.   136 ( 23 )   234105-1 - 8   2012.06

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  • Linear scaliing algorithm of real-space density functional theory of electrons with correlated overlapping domains Reviewed

    N. Ohba, S. Ogata, T. Kouno, T. Tamura, and R. Kobayashi

    Comput. Phys. Comm.   183   1664 - 1673   2012.05

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  • Theoretical Mn K-edge XANES for Li2MnO3: DFT+U study Reviewed

    T. Tamura, T. Ohwaki, A. Ito, Y. Ohsawa, R. Kobayashi, and S. Ogata

    Modeling Simul. Mater. Sci. Eng.   20   045006-1 - 045006-9   2012.04

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  • Enhanced thermal diffusion of Li in graphite by alternating vertical electric field: a hybrid quantum-classicall simulation study Reviewed

    N. Ohba, S. Ogata, T. Tamura, R. Kobayashi, S. Yamakawa, and R. Asahi

    Journal of physical society of Japan (Letter)   81   023601-1 - 023601-4   2012.01

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  • Exactly time-reversible molecular dynamics algorithm for rigid-body systems Reviewed

    Y. Kajima, M. Hiyama, S. Ogata, and T. Tamura

    Journal of physical society of japan   80   114002-1 - 14002-7   2011.09

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  • A hybrid quantum-classical simulation study on stress-dependence of Li diffusivity in graphite Reviewed

    N. Ohba, S. Ogata, T. Tamura, S. Yamakawa, R. Asahi

    Computer modeling in engineering and sciences   75 ( 4 )   247 - 266   2011.09

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  • ハイブリッドシミュレーションに適応した可視化ソフトウェアAkiraの開発 Reviewed

    中村貴英,河野貴久,小林亮,尾形修司

    Journal of Computer Chemistry Japan   10 ( 2 )   59 - 68   2011.09

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  • A coupled molecular dynamics/coarse-grained-particle method for dynamic simulation of crack growth at finite temperatures Invited Reviewed

    R. Kobayashi, T. Nakamura, and S. Ogata

    Materials transaction   52 ( 8 )   1603 - 1610   2011.09

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  • Improvement of coarse-grained particle method for materials: finite-temperature and inhomogeneity effects Reviewed

    T. Nakamura, R. Kobayashi, and S. Ogata

    Computer modeling in engineering and sciences   73 ( 4 )   357 - 386   2011.08

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  • Theoretical mechanical properties of silica glass: first-principles tensile tests Reviewed

    Tomoyuki Tamura, Masaru Sakurai, Takahide Nakamura, Ryo Kobayashi, and Shuji Ogata

    Trans. Mater. Res. Soc. Jpn.   36 ( 1 )   33 - 38   2011.03

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  • Hybrid quantum-classical simulation on the Li-graphite intercalation compound Reviewed

    Nobuko Ohba, Shuji Ogata, Ryo Kobayashi, Shunsuke Yamakawa1, and Shi-aki Hyodo

    Proceedings of Multiscale Modeling of Materials 2010   2010.11

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  • Hybrid atomistic/coarse-grained-particle simulation of dynamic crack growth in a brittle material Reviewed

    Ryo Kobayashi, Takahide Nakamura, and Shuji Ogata

    Proceedings of Multiscale Modeling of Materials 2010   2010.11

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  • Advancement of the coarse-grained particle method for finite temperature solids Reviewed

    Takahide Nakamura, Ryo Kobayashi, and Shuji Ogata

    Proceedings of Multiscale Modeling of Materials 2010   2010.11

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  • Numerical simulation of fluid induced vibration of graphenes at micron scales Reviewed

    Yohei Inoue, Ryo Kobayashi, Shuji Ogata, and Toshiyuki Gotoh

    Computer Modeling in Engineering & Sciences   63 ( 2 )   137 - 162   2010.08

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  • Stress-induced nano-oxidation of silicon by diamond-tip in moisture environment: a hybrid quantum-classical simulation study Reviewed

    Shuji Ogata, Yuya Abe, Nobuko Ohba, and Ryo Kobayashi

    J. Appl. Phys.   108 ( 6 )   064313-1 - 12   2010.07

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  • A simple dynamical scale-coupling method for concurrent simulation of hybridized atomistic/coarse-grained-particle system Reviewed

    Ryo Kobayashi, Takahide Nakamura, and Shuji Ogata

    International Journal for Numerical Methods in Engineering   83 ( 2 )   249 - 268   2010.05

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  • Adaptive Hybridization of Density-Functional Theory and Molecular Dynamics: Reaction of Pressurized Water Molecule Trapped in Between Nano-Structured Diamond and Silicon Reviewed

    Shuji Ogata, Yuya Abe,and Ryo Kobayashi

    Mat. Res. Soc. Symp. Proc   1 - 6   2009.11

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  • Recursive Coarse-Grained Particle Method for Inhomogeneous Materials: Re-formulation Based on Atom-relaxation Reviewed

    Takahide Nakamura, Ryo Kobayashi, and Shuji Ogata

    Mat. Res. Soc. Symp. Proc   1 - 6   2009.11

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  • Classical and Hybrid Density-Functional/Classical molecular Dynamics Study of Dislocation Core in Alumina Ceramic Reviewed

    Kenji Tsututa, Toshiyuki Koyama, and Shuji Ogata

    Materials Transaction   50 ( 5 )   1015 - 1018   2009.04

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  • The Development and Evaluation of An Integrated Framework Supporting Sustainable Execution for Large-Scale Computations on Grids Reviewed

    Yingwen Song, Yoshio Tanaka, Hiroshi Takemiya, Hidemoto Nakada, Satoshi Sekiguchi, Aiichiro Nakano, and Shuji Ogata

    International Journal of Computational Science   3 ( 1 )   18 - 31   2009.02

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  • Development of hybrid atomistic/coarse-grained dynamic simulation approach Reviewed

    Ryo Kobayashi, Takahide Nakamura, and Shuji Ogata

    Journal of Computational and Theoretical Nanoscience   5 ( 8 )   1768 - 1771   2008.11

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  • Large-Scale Simulation of Oscillating Metal-Nanorod: Application of the Hybrid Molecular-Dynamics/Coarse-Grained-Particle Approarch Reviewed

    Ryo Kobayashi,Takahide Nakamura, and Shuji Ogata

    Proceedings of Multiscale Modeling of Materials 2008   210 - 213   2008.11

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  • A Suite of Hybrid Simulation Schemes for Nano-to-Micrometer Scale Processes at Solid-Fluid Interfaces Reviewed

    Shuji Ogata, Ryo Kobayashi, and Toshiyuku Gotoh

    Proceedings of Multiscale Modeling of Materials 2008   178   149 - 156   2008.11

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  • Activation Energy for Oxygen Diffusion in Strained Silicon: A Hybrid Quantum-Classical Simulation Study with the Nudged Elastic Band Method Reviewed

    Takahisa Kouno and Shuji Ogata

    J. Phys. Soc. Jpn   77 ( 5 )   54708 - 1-10   2008.04

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  • Development and Implementation of Recursive Coarse-Grained Particle Method for Meso-Scale Simulation Reviewed

    Ryo Kobayashi, Takahide Nakamura and Shuji Ogata

    Materials Transactions   49 ( 11 )   2541 - 2549   2008.04

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  • Multiscale Numerical Simulation of Fluid-Solid Interaction Reviewed

    Yohei Inoue, Junji Tanaka, Ryo Kobayashi, Shuji Ogata and Toshiyuki Gotoh

    Materials Transactions   49 ( 11 )   2550 - 2558   2008.04

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  • Fast Coarse-Grained Particle Method and Its Hybridization with Molecular Dynamics and Fluid Dynamics Reviewed

    Ryo Kobayashi, Shuji Ogata, Yohei Inoue, Junji Tanaka,and Toshiyuki Gotoh

    Proceeding CD-ROM of APCOM07 in conjunction with EPMESC XI   1 - 10   2007.09

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  • Implementation and Evaluation of Sustainable Multiscale Simulations on the Grid Reviewed

    Yoshio Tanaka, Hiroshi Takemiya, Yingwen Song, Satoshi Sekiguchi, Shuji Ogata, Takahisa Kouno, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

    Proceeding CD-ROM of APCOM07 in conjunction with EPMESC XI   1 - 10   2007.09

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  • Hybrid Simulations for Designing of Nano-Interfacial Structures Reviewed

    Shuji Ogata and Takahisa Kouno

    Solid State Phenomena   2007.04

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  • Sustainable Adaptive Grid Supercomputing: Multiscale Simulation of Semiconductor Processing across the Pacific Reviewed

    Hiroshi Takemiya, Yoshio Tanaka, Satoshi Sekiguch, Shuji Ogata, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

    Proceedings CD-ROM of Supercomputing 2006   1 - 11   2006.11

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  • Development and Application of Hybrid Fast-Coarse-Grained-Particle/Molecular-Dynamics Simulation Method Reviewed

    Takahiro Igarashi, Shuji Ogata, and Takashi Tsukada

    Proceedings of Third International Conference on Multiscale Materials Modeling   179 - 182   2006.09

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  • Hybrid Density-Functional-Theory/Molecular-Dynamics/Fast-Coarse-Grained-Particle Simulation Schemes for Reaction Processes at Nano-Interfaces Reviewed

    Shuji Ogata, Takahiro Igarashi, Takahisa Kouno, Ryo Kobayashi, and Hiroki Iida

    Proceedings of Third International Conference on Multiscale Materials Modeling   219 - 222   2006.09

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  • Adaptive Grid-enabled SIMOX Simulation on Japan-US Grid Testbed Reviewed

    Yoshio Tanaka, Hiroshi Takemiya, Satoshi Sekiguchi, Shuji Ogata, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

    Proceedings of TeraGrid’06   1 - 6   2006.05

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  • Hybrid Quantum-Classical Simulation study of Nano-Interfaces Reviewed

    Shuji Ogata, Takahisa Kouno, and Takahiro Igarashi

    Ceramic Transactions   191   3 - 18   2006.03

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  • Buffered-cluster method for hybridization of density-functional theory and classical molecular dynamics: Application to stress-dependent reaction of H2O on nanostructured Si Reviewed

    Shuji Ogata

    Phys. Rev. B   72   045348 - 045364   2005.06

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  • Oxidation Of Aluminum Nanoclusters Reviewed

    Timothy J. Campbell, Gurcan Aral, Shuji Ogata, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

    Phys. Rev. B   82 ( 24 )   4866 - 4899   2005.04

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  • Concurrent Coupling of Electronic-Density-Functional, Molecular Dynamics, and Coarse-Grained Particles Schemes for Multiscale Simulation of Nanostructured Materials Reviewed

    Shuji Ogata and Takahiro Igarashi

    Materials Science Forum   502   33 - 38   2005.03

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  • Dynamic Properties of Disordered Phases of Carbon Reviewed

    Akiko Harada, Fuyuki Shimojo, Shuji Ogata, and Kozo Hoshino

    Transactions of the Materials Research Society of Japan   29 ( 8 )   3673 - 3676   2004.06

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  • A Hybrid electronic-density-functional/molecular-dynamics simulation scheme for multiscale simulation of materials on parallel computers: application to silicon and alumina Reviewed

    Shuji Ogata and Rachid Belkada

    Computational Mat. Sci.   30   189 - 194   2004.06

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  • Effects of H2O on Si Fracture: A Hybrid Quantum-Classical Simulation Reviewed

    Rachid Belkada, Takahiro Igarashi, and Shuji Ogata

    Computational Mat. Sci.   30   195 - 201   2004.06

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  • Improvement of Coarse-Grained Particle Method for Multiscale Simulation of Materials Reviewed

    Tahahiro Igarashi, Shuji Ogata, and Hiroshi Iyetomi

    Proceedings of the International Conference on New Frontiers of Process Science and Engineering in Advanced Materials   13 - 18   2004.06

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  • Parallel TBMD and Hybrid MD/TBMD Simulations of Nanostructured Materials Reviewed

    Kenji Tsuruta, Chieko Totsuji, Hiroo Totsuji, and Shuji Ogata

    Transactions of the Materials Research Society of Japan   29 ( 8 )   3669 - 3672   2004.06

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  • Mechanisms of Impurity Diffusion in Silicon with a Point Defect: Tight-Binding Molecular Dynamics Simulation Reviewed

    Takahiro Igarashi, Hiroshi Iyetomi, Kenji Tsuruta, and Shuji Ogata

    Transactions of the Materials Research Society of Japan   29 ( 8 )   3631 - 3634   2004.06

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  • Development of Hybrid Electronic-Density-Functional/Molecular-Dynamics Simulation Schemes for Ceramics and Semiconductors Reviewed

    Shuj Ogata

    IUTAM Symposium on Mesoscopic Dynamics of Fracture Process and Materials Strength   431 - 440   2004.05

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  • Environment effects of H2O on fracture initiation in Si: a hybrid electronic-density-functional/molecular-dynamics study Reviewed

    Shuji Ogata, Fuyuki Shimojo, Aiichiro Nakano, Priya Vashishta, and Rajiv K. Kalia

    J. Appl. Phys   95 ( 10 )   5316 - 5323   2004.04

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  • Multiresolution atomistic simulations of dynamic fracture in nanostructured ceramics and glasses Reviewed

    R. K. Kalia, A. Nakano, P. Vashishta, C. L. Rountree, L. Van Brutzel, and S. Ogata

    International Journal of Fracture   121   71 - 79   2003.06

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  • Mechanisms of Stress Corrosion Cracking in Si: A Hybrid Quantum-Mechanical/Molecular-Dynamics Simulation Reviewed

    Rachid Belkada, Shuji Ogata, Fuyuki Shimojo, Aiichiro Nakano, Priya Vashishta, and Rajiv K. Kalia

    Mat. Res. Soc. Symp. Proc.   750   531 - 536   2003.06

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  • Theoretical Study of Stress Corrosion Cracking in Si Reviewed

    Rachid Belkada and Shuji Ogata

    Transactions of Materials Research Society of Japan   28 ( 3 )   817 - 820   2003.05

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  • Moisture effects of crack initiation in nanocrystalline silicon: a hybrid density-functional/molecular-dynamics study Reviewed

    Shuji Ogata, Rachid Belkada, Fuyuki Shimojo, and Aiichiro Nakano

    Mat. Res. Soc. Symp. Proc.   737   709 - 714   2003.04

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  • Scalable and Portable Implementation of the Fast Multipole Method on Parallel Computers Reviewed

    Shuji Ogata, Timothy J. Campbell, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, and Satyavani Vemparalac

    Comp. Phys. Comm.   153   445 - 461   2003.04

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  • Multimillion atom simulations of nanosystems on parallel computers Reviewed

    P. Vashishta, R.K. Kalia, S. Kodiyalam, E. Lidorikis, A. Nakano, P. Walsh, M.E. Bachlechner, T.J. Campbell, S. Ogata, and F. Shimojo

    Proceedings of the International Symposium on Computational Science and Engineering 2002   2002.12

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  • Hybrid Quantum-Classical Dynamics Simulation of Stress Corrosion in Ceramic Materials] Reviewed

    Shuji Ogata

    International Conference on Designing of Interfacial Structures in Advanced Materials and their Joints   115 - 121   2002.06

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  • Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan Reviewed

    Hideaki Kikuchi, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Hiroshi Iyetomi, Shuji Ogata, Takahisa Kouno, Fuyuki Shimojo, Kenji Tsuruta, and Subhash Saini

    Proceedings of Supurcomputing 2002   2002.04

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  • Hybrid Quantum Mechanical/Molecular Dynamics Simulations for Parallel Computers: Density Functional Theory on Real-Space Multigrids Reviewed

    Shuji Ogata, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

    Comp. Phys. Comm.   149 ( 1 )   30 - 38   2002.04

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  • Multiscale Materials Simulation: A Hybrid Quanum-Classical Approach Reviewed

    Shuji Ogata, Fuyuki Shimojo, Aiichiro Nakano, Priya Vashishta, and Rajiv K. Kalia

    Transactions of Materials Research Society of Japan   27 ( 2 )   297 - 300   2002.04

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  • Scalable atomistic simulation algorithms for materials research Reviewed

    Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Timothy J. Campbell, Shuji Ogata, Fuyuki Shimojo, and Subhash Saini

    Scientific Programming   10   263 - 280   2002.03

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  • Multimillion Atom Simulation of Mechanical Bahavior of Nanostructured Materials, Interfaces, and Dynamics Oxidations Reviewed

    Priya Vashishta, Martina E. Bachlechner, Aiichiro Nakano, Timothy J. Campbell, Rajiv K. Kalia, Sanjay Kodiyalam, Shuji Ogata, and Fuyuki Shimojo

    International Symposia on Materials Science for the 21st Century   A   213 - 219   2001.11

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  • Large-Scale Molecular Dynamics Simulations of Materials on Parallel Computers Reviewed

    Aiichiro Nakano, Timothy J. Campbell, Rajiv K. Kalia, Sanjay Kodiyalam, Shuji Ogata, Fuyuki Shimojo, Priya Vashishta, and Phillip Walsh

    Advanced Computing and Analysis Techniques in Physics Research: VII International Workshop   57 - 62   2001.11

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  • Multimillion atom simulation of materials on parallel computers--nonopixel, interfacial fracture, nanoindentation, and oxidation Reviewed

    Priya Vashishta, Martina E. Bachlechner, Aiichiro Nakano, Timothy J. Campbell, Rajiv K. Kalia, Sanjay Kodiyalam, Shuji Ogata, Fuyuki Shimojo, and Phill Walsh

    Applied Surface Science   182   258 - 264   2001.06

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  • Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers Reviewed

    -Shuji Ogata, Elefterios Lidorikis, Fuyuki Shimojo, Aiichiro Nakano, Priya Vashishta, and Rajiv K. Kalia

    Computer Physics Communications   138 ( 2 )   143 - 154   2001.04

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  • Initial Stages of Sintering of TiO2 Nanoparticles : Variable-Charge Molecular Dynamics Simulations Reviewed

    -Shuji Ogata, Hiroshi Iyetomi, Kenji Tsuruta, Fuyuki Shimojo, Aiichiro Nakano, Priya Vashishta, Rajiv K. Kalia, and Chun-K. Loong

    Mat. Res. Soc. Symp. Proc.   634   B7.6.1 - 6   2001.04

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  • Hybrid electronic-density-functional/molecular-dynamics simulation on parallel computers : oxidation of Si surfaces Reviewed

    -Shuji Ogata, Fuyuki Shimojo, Aiichiro Nakano, Priya Vashishta, and Rajiv K. Kalia

    Mat. Res. Soc. Symp. Proc.   653   Z6.5.1 - 6   2001.04

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  • Sintering of TiO<sub>2</sub> Nanoparticles : Variable-Charge Molecular Dynamics on PC clusters Reviewed

    -Shuji Ogata, Hiroshi Iyetomi, Kenji Tsuruta, and Fuyuki Shimojo

    International Symposia on Materials Science for the 21st Century   B   269 - 271   2001.04

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  • Multiscale Simulation of Nanosystems Reviewed

    -Aiichiro Nakano, Martina E. Bachlechner, Rajiv.K. Kalia, Elefterios Lidorikis, Priya Vashishta, George Z. Voyiadjis, Timothy J. Campbell, Shuji Ogata, and Fuyuki Shimojo

    Computing in Science and Engineering   3 ( 4 )   56 - 65   2001.04

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  • Variable-Charge Molecular Dynamics of Aggregation of TiO2 Nanocrystals Reviewed

    Shuji Ogata, Hiroshi Iyetomi, Kenji Tsuruta, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

    Grain Boundary Engineering in Ceramics   79 - 86   2000.07

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  • Large-Scale Atomistic Simulation of Nanostructured Materials on Parallel Computers Reviewed

    Priya Vashishta, Martina E. Bachlechner, Timothy J. Campbell, Rajiv. K. Kalia, Hideaki Kikuchi, Sanjay Kodiyalam, Aiichiro Nakano, Shuji Ogata, Fuyuki Shimojo, and Phillip Walsh

    Phase Transformation and Evolution in Materials   175 - 183   2000.06

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  • Multiresolution Algorithms for Massively Parallel Molecular Dynamics Simulations of Nanostructured Materials Reviewed

    -Rajiv K. Kalia, Timothy J. Campbell, Alok Chatterjee, Aiichiro Nakano, Priya Vashishta, and Shuji Ogata

    Computer Physics Communications   128 ( 1-2 )   245 - 259   2000.04

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  • Role of atomic charge-transfer on sintering of TiO<sub>2</sub> nanoparticles : variable-charge molecular dynamics Reviewed

    -Shuji Ogata, Hiroshi Iyetomi, Kenji Tsuruta, Fuyuki Shimojo, Aiichiro Nakano, Rajiv K. Kalia, and Priya Vashishta

    Journal of Applied Physics   88 ( 10 )   6011 - 6015   2000.04

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  • A scalable molecular-dynamics-algorithm suite for materials simulations : design-space diagram on 1,024 Cray T3E processors Reviewed

    -Fuyuki Shimojo, Timothy J. Campbell, Rajiv K. Kalia, Aiichiro Nakano, Shuji Ogata, Priya Vashishta, and Kenji Tsuruta

    Future Generation Computer Systems   17   279 - 291   2000.04

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  • Large Scale Atomistic Modeling of Nanoelectronic Structures Reviewed

    -Aiichiro Nakano, Martina E. Bachlechner, Paulo Branicio, Timothy J. Campbell, Ingvar Ebbsjo, Rajiv K. Kalia, Anupam Madhukar, Shuji Ogata, Andrey Omeltchenko, Joso P. Rino, Fuyuki Shimojo, Phillip Walsh, and Priya Vashishta

    IEEE Transactions on Electron Devices   47 ( 2 )   1804 - 1810   2000.04

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  • Intercluster Interaction of TiO2 Nanoclusters Using Variable-Charge Interatomic Potentials Reviewed

    -Shuji Ogata, Hiroshi Iyetomi, Kenji Tsuruta, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

    Mat. Res. Soc. Symp. Proc.   581   667 - 672   2000.04

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  • Multimillion Atom Simulations of Nanostructured Materials on Parallel Computers-Sintering and Consolidation, Fracture, and Oxidation Reviewed

    -Priya Vashishta, Martina E. Bachlechner, Timothy Camplbell, Rajiv K. Kalia, Hideaki Kikuchi, Sanjay Kodiyalam, Aiichiro Nakano, Shuji Ogata, Fuyuki Shimojo, and Phillip Walsh

    Progress of Theoretical Physics Supplement   138   175 - 190   2000.04

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  • Structural Correlation and Mechanical Behavior in Nanophase Silica Glasses Reviewed

    Timothy Campbell, Rajiv K. Kalia, Aiichiro Nakano, Fuyuki Shimojo, Kenji Tsuruta, Priya Vashishta, and Shuji Ogata

    Phys. Rev. Lett.   82 ( 20 )   4018 - 4021   1999.11

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  • Structural Correlation and Mechanical Behavior in Nanophase Silica Glasses Reviewed

    - Timothy Campbell, Rajiv K. Kalia, Aiichiro Nakano, Fuyuki Shimojo, Kenji Tsuruta, Priya Vashishta, and Shuji Ogata

    Phys. Rev. Lett.   82 ( 20 )   4018 - 4021   1999.04

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  • Parallel Molecular Dynamics Simulations of High Temperature Ceramics Reviewed

    -Alok Chatterjee, Timothy Campbell, Rajiv K. Kalia, Aiichiro Nakano, Andrey Omeltchenko, Kenji Tsuruta, Priya Vashishta, and Shuji Ogata

    J. of European Ceramics Society   19   2257 - 2264   1999.04

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  • Variable-Charge Interatomic Potentials for Molecular-Dynamics Simulations of TiO<sub>2</sub> Reviewed

    -Shuji Ogata, Hiroshi Iyetomi, Kenji Tsuruta, Fuyuki Shimojo, Rajiv. K. Kalia, Aiichiro Nakano, and Priya Vashishta

    J. of Applied Physics   86 ( Issue6 )   3036 - 3041   1999.04

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  • Path-Integral Monte Carlo Simulations for Excitation Spectra of Cs in Superfluid He Reviewed

    -Shuji Ogata

    J. Phys. Soc. Jpn.   68 ( 7 )   2153 - 2156   1999.04

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  • Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers Reviewed

    -Timothy Campbell, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Shuji Ogata, and Stephan Rodgers

    Phys. Rev. Lett.   82 ( 24 )   4866 - 4899   1999.04

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  • Oxidation Dynamics od Nanophase Aluminum Clusters : A Molecular Dynamics Study Reviewed

    -Shuji Ogata, Timothy J. Campbell, Kenji Tsuruta, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, and Chun-K. Loong

    Mat. Res. Soc. Symp. Proc.   481   625 - 628   1998.04

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  • Atomistic Simulations of Nanophastructured Materials Reviewed

    -Aiichiro Nakano, Martina E. Bachlechner, Timothy J. Campbell, Rajiv K. Kalia, Andrey Omeltchenko, Kenji Tsuruta, Priya Vashishta, Shuji Ogata, Ingvar Ebbsjo, and Anupam Madhukar

    IEEE Computational Science and Engineering   5 ( 4 )   68 - 78   1998.04

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  • First-Principles Quantum Simulation Study of the Enhancement Factors of the Thermonuclear Reaction Rates in Dense Stellar Matter Reviewed

    -Shuji Ogata

    Journal of Physics : Condens. Matter   10 ( Issue49 )   11585 - 11588   1998.04

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  • Parallel Molecular Dynamics Simulations for the Oxidation of an Aluminum Nanocluster Reviewed

    -Shuji Ogata and Timothy J. Campbell

    Journal of Physics : Condens. Matter   10 ( 49 )   11449 - 11458   1998.04

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  • Enhancement of Nuclear Reaction Rates in Dense Stellar Matter : A Path-Integral Monte Carlo Simulation Study Reviewed

    -Shuji Ogata

    Astrophys. J.   481   883 - 897   1997.04

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  • Direct Monte Carlo Sampling of the Short-range Screening Potentials for Classical Coulomb Liquids Reviewed

    -Shuji Ogata

    Physical Review E   53 ( 1-B )   1094 - 1099   1996.04

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  • Effects of Quantum Fluctuations on Contact Probabilities of a Tunneling Pair in Dense Coulomb Liquids Reviewed

    -Shuji Ogata

    Physical Review Letters   77 ( 13 )   2726 - 2729   1996.04

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  • Reply to"Short-range screening potentials for classical Coulomb fluids : Reanalysis of Monte Carlo sampling and cluster model studies" Reviewed

    -Setsuo Ichimaru and Shuji Ogata

    Physical Review E   53 ( 2 )   2008 - 2010   1996.04

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  • Equation of State, Metallization, and Energy Transport in Dense Stellar Matter Invited

    Shuji Ogata, Hikaru Kitamura, and Setsuo Ichimaru

    Elementary Processes in Dense Plasmas   145 - 162   1995.11

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  • Reply to"Comment on Equation of state and phase diagrams for dense multi-ionic mixture plasmas" Reviewed

    -Shuji Ogata and Setsuo Ichimaru

    Physical Review E   52 ( 3 )   3297 - 3300   1995.04

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  • Short-Range Screening Potentials for Classical Coulomb Fluids Reviewed

    -Setsuo Ichimaru, Shuji Ogata, and Kenji Tsuruta

    Physical Review E   50 ( 4 )   2977 - 2985   1994.04

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  • Quantum Monte Carlo Simulation Study of Free Energies and Melting Transitions in Coulomb Solids Reviewed

    -Hiroshi Iyetomi, Shuji Ogata, and Setsuo Ichimaru

    Physical Review B1   47 ( 18 )   11703 - 11711   1993.06

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  • Thermal Enhancement of Pynonuclear Rates in Dense Stellar Matter Reviewed

    -Setsuo Ichimaru, Hikaru Kitamura, and Shuji Ogata

    Publication of Astronomical Society of Japan   46 ( 3 )   285 - 288   1993.04

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  • Thermonuclear Reaction Rates for Dense Binary-Ionic Mixtures Reviewed

    -Shuji Ogata, Setsuo Ichimaru, and Hugh M. Van Horn

    Astrophysical Journal   417 ( 2 )   265 - 272   1993.04

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  • Equations of State and phase Diagrams for Dense Multi-Ionic Mixture Plasmas Reviewed

    -Shuji Ogata, Hiroshi Iyetomi, Setsuo Ichimaru, and Hugh M. Van Horn

    physical Review E   48 ( 2 )   1344 - 1358   1993.04

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  • Quantum Monte Carlo Simulation Study of Free Energies and Melting Transitions in Coulomb Solids Invited

    Hiroshi Iyetomi, Shuji Ogata, and Setsuo Ichimaru

    Strongly Coupled Plasma Physics   435 - 444   1993.04

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  • Microscopic Correlations and Phase Diagrams for Dense Multi-Ionic Plasmas Invited

    Shuji Ogata, Hiroshi Iyetomi, Setsuo Ichimaru, and Hugh M. Van Horn

    Strongly Coupled Plasma Physics   53 - 62   1993.04

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  • Monte Carlo Simulation Study of Dense Plasmas Invited

    Shuji Ogata and Setsuo Ichimaru

    Strongly Coupled Plasma Physics   101 - 112   1992.06

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  • Monte Carlo Simulation Study of Crystallization in Rapidly supercooled one-Component Plasmas Reviewed

    -Shuji Ogata

    Physical Review A15   45 ( 2 )   1122 - 1134   1992.04

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  • Bridge Functions and Improvement on the Hypernetted-Chain Approximations for Classical One-Component Plasmas Reviewed

    -Hiroshi Iyetomi, Shuji Ogata, and Setsuo Ichimaru

    Physical Review A15   46 ( 2 )   1051 - 1058   1992.04

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  • Pycnonuclear Reaction Rates for Binary Ionic Mixtures Reviewed

    -Setsuo Ichimaru, Shuji Ogata, and Hugh M. Van Horn

    Astrophysical Journal of Letters   401 ( 1 )   L35 - L38   1992.04

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  • Nuclear Reaction Rates in Dense Carbon-Oxygen Mixtures Reviewed

    -Shuji Ogata, Hiroshi Iyetomi, and Setsuo Ichimaru

    Astrophysical Journal   372 ( 1 )   259 - 266   1991.04

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  • Thermonuclear Reactions in Dense Stellar Matter : Electron Screening Revisited Reviewed

    -Setsuo Ichimaru and Shuji Ogata

    Astrophysical Journal   374 ( 2 )   647 - 651   1991.04

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  • The Shear Modulus of the Neutron Star Crust and Nonradial Oscillations of Neutron Stars Reviewed

    -Tod Strohmayer, Shuji Ogata, Hiroshi Iyetomi, Setsuo Ichimaru, and Hugh M. Van Horn

    Astrophysical Journal   375 ( 2 )   679 - 686   1991.04

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  • First Principles Calculations of Shear Model for Monte Carlo-Simulated Coulomb Solids Reviewed

    -Shuji Ogata and Setsuo Ichimaru

    physical Review A   42 ( 8 )   4867 - 4870   1990.04

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  • Statistical-Mechanical Theory of Cold Nuclear Fusion in Metal Hydrides Reviewed

    -Setsuo Ichimaru, Aiichiro Nakano, Shuji Ogata, Sigenori Tanaka, Hiroshi Iyetomi, and Toshiki Tajima

    Journal of Physical Society of Japan.   59 ( 4 )   1333 - 1340   1990.04

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  • Rates of Nuclear Fusion in Metal Hydrides Reviewed

    -Setsuo Ichimaru, Shuji Ogata, and Aiichiro Nakano

    Journal of Physical Society of Japan   59 ( 11 )   3904 - 3915   1990.04

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  • Electric and Thermal Conductivities of Quenched Neutron Star Crusts Reviewed

    -Shuji Ogata and Setsuo Ichimaru

    Astrophysical Journal   361 ( 2 )   511 - 513   1990.04

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  • Monte Carlo Simulation Study of Dense Plasmas: Freezing, Transport and Nuclear Reaction Invited

    Setsuo Ichimaru and Shuji Ogata

    Strongly Coupled Plasma Physics   101 - 112   1990.04

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  • Thermonuclear Reaction Rates of Dense Carbon-Oxygen Mixtures in White Dwarfs Invited

    Shuji Ogata, Hiroshi Iyetomi, and Setsuo Ichimaru

    Strongly Coupled Plasma Physics   59 - 62   1990.04

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  • Observation of Layered Structures and Laue Patterns in Coulomb Glasses Reviewed

    -Shuji Ogata and Setsuo Ichimaru

    Physical Reviews of Letters   62 ( 19 )   2293 - 2296   1989.04

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  • Thermodynamic Functions, Freezing Transitions, and Phase Diagram of Dense Carbon-Oxygen Mixtures in White Dwarfs Reviewed

    -Hiroshi Iyetomi, Shuji Ogata, and Setsuo Ichimaru

    Physical Review B1   40 ( 1 )   309 - 315   1989.04

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  • Observation of Freezing Transition in a Rapidly Supercooled Classical One-Component Plasma Reviewed

    -Shuji Ogata and Setsuo Ichimaru

    Journal of Physical Society of Japan.   58 ( 2 )   356 - 359   1989.04

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  • Glass Transition and Bond-Orientational Symmetries in Rapidly Supercooled One-Component Plasmas : Monte Carlo Simulation Study Reviewed

    -Shuji Ogata and Setsuo Ichimaru

    Physical Review A   39 ( 3 )   1333 - 1343   1989.04

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  • Evolution of Microscopic Bond-Orientational Order at Freezing Transitions in Supercooled One-Component Plasmas Reviewed

    -Shuji Ogata and Setsuo Ichimaru

    Journal of Physical Society of Japan   58 ( 9 )   3049 - 3052   1989.04

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  • Elapsed Times in Monte Carlo Simulations for Strongly Coupled Classical One-Component Plasmas Reviewed

    -Shuji Ogata and Setsuo Ichimaru

    Physical Review A   38 ( 3 )   1457 - 1460   1988.04

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  • Freezing Transition and Phase Diagram of Dense Carbon-Oxygen Mixtures in White Dwarfs Reviewed

    -Setsuo Ichimaru, Hiroshi Iyetomi, and Shuji Ogata

    Astrophysical Journal of Letters   334 ( 1 )   L17 - L20   1988.04

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  • Critical Examination of N Dependence in the Monte Carlo Calculations for a Classical One-Component Plasma Reviewed

    -Shuji Ogata and Setsuo Ichimaru

    Physical Review A   36 ( 11 )   5451 - 5454   1987.04

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