論文 2014年   13. Different Behavior of Young's Modulus and Fracture Strength of CeO2: Density Functional Theory Calculations The Journal of Chemical Physics, 140 (2014) 121102. Ryota Sakanoi, Tomomi Shimazaki, Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, and Momoji Kubo     12. Density Functional Theory Analysis of Methanation Reaction of CO2 on Ru Nanoparticle Supported TiO2(101) Applied Catalysis A, 470 (2014) 405-411. Satoshi Akamaru, Tomomi Shimazaki, Momoji Kubo, and Takayuki Abe      2013年  11. Theoretical Study on the Effect of Three-Dimensional Porous Structure on the Sintering of Nickel Nanoparticles in the Ni/YSZ Anode ECS Transactions, 57 (2013) 2459-2464. Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, and Momoji Kubo      10. Different Crystal Growth Mechanisms of Si(001)-(2x1):H during Plasma-Enhanced Chemical Vapor Deposition of SiH3 and SiH2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations The Journal of Physical Chemistry C, 117 (2013) 15602-15614. Takuya Kuwahara, Hiroshi Ito, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo     9. Transfer Film Formation Mechanism of Polytetrafluoroethylene: A Computational Chemistry Approach The Journal of Physical Chemistry C, 117 (2013) 10464-10472 Tasuku Onodera, Minseok Park, Kenichi Souma, Nobuki Ozawa, and Momoji Kubo     8. Molecular Dynamics Simulation of Ni Nanoparticles Sintering Process in Ni/YSZ Multi-Nanoparticle System The Journal of Physical Chemistry C, 117 (2013) 9663-9672. Jingxiang Xu, Ryota Sakanoi, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, and Momoji Kubo     7. Chemical Reaction Dynamics of SiO2 Etching Processes by CF2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations Japanese Journal of Applied Physics, 52 (2013) 026502. Hiroshi Ito, Takuya Kuwahara, Yuji Higuchi, Nobuki Ozawa, Seiji Samukawa, and Momoji Kubo      2012年  6. Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation J. Phys. Chem. C, 116 (2012) 12559-12565. S. Bai, T. Onodera, R. Nagumo, R. Miura, A. Suzuki, H. Tsuboi, N. Hatakeyama, H. Takaba, M. Kubo, and A. Miyamoto     5. Development of Crystal Growth Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Silicon Chemical Vapor Deposition Processes J. Phys. Chem. C, 116 (2012) 12525-12531. T. Kuwahara, H. Ito, Y. Higuchi, N. Ozawa, and M. Kubo     4. Fate of Methanol Molecule Sandwiched between Hydrogen-Terminated Diamond-Like Carbon Films by Tribochemical Reactions: Tight-Binding Quantum Chemical Molecular Dynamics Study Faraday Discuss., 156 (2012) 137-146. K. Hayashi, S. Sato, S. Bai, Y. Higuchi, N. Ozawa, T. Shimazaki, K. Adachi, J.-M. Martin, and M. Kubo     3. Efficient Density Functional Theory Calculations with Weak Hydrogen Quantum Effect: Electron Density Analysis Chem. Phys. Lett., 525-526 (2012) 134-139. T. Shimazaki and M. Kubo     2011年 2. Tribochemical Reaction Dynamics Simulation of Hydrogen on a Diamond-Like Carbon Surface Based on Tight-Binding Quantum Chemical Molecular Dynamics J. Phys. Chem. C, 115 (2011) 22981-22986. K. Hayashi, K. Tezuka, N. Ozawa, T. Shimazaki, K. Adachi, and M. Kubo     1. The Reason Why +c ZnO Surface is Less Stable than –c ZnO Surface: First-Principles Calculation J. Chem. Phys., 135 (2011) 241103. S. Ito, T. Shimazaki, M. Kubo, H. Koinuma, and M. Sumiya