Publications

Index

Papers in Refereed Journals

[2024]

  1. Hydrophilicity of Organically Modified Montmorillonite and Effect on Benzene Adsorption by the Molecular Dynamics Method
    Langmuir, 40(12), (2024)6506-6514
    Masaya Miyagawa, Kiwako Oshiro, Shoma Nishimura, Hiromitsu Takaba
    DOI:10.1021/acs.langmuir.4c00109
  2. Design of highly water-permeable nanoporous membrane by arrangement of regular atomic charges on the pore-wall: A non-equilibrium molecular dynamics study
    Journal of Chemical Engineering of Japan, in press
    Hayato Higuchi, Hiromitsu Takaba

[2023]

  1. Direct evaluation of void effect on gas permeation in mixed matrix membrane by non-equilibrium molecular dynamics
    Journal of Membranes Science, 677,(2023) 121594
    Fumiya Hirosawa, Kyohei Watanabe, Masaya Miyagawa, Hiromitsu Takaba
    DOI:10.1016/j.memsci.2023.121594
  2. High Efficient CO2 Separation at High Pressure by Grain-Boundary-Controlled CHA Zeolite Membrane Investigated by Non-Equilibrium Molecular Dynamics
    Membranes, 13(3),(2023) 278
    Fumiya Hirosawa, Masaya Miyagawa, Hiromitsu Takaba
    DOI:10.3390/membranes13030278
  3. Estimation of Adsorbed Amounts in Organoclay by Machine Learning
    ACS Omega,8(1),(2023) 1146-1153
    Hayato Shobuke, Takumi Matsumoto, Fumiya Hirosawa, Masaya Miyagawa, Hiromitsu Takaba
    DOI:10.1021/acsomega.2c06602

[2022]

  1. Solvent–Solute Interaction Effect on Permeation Flux through Forward Osmosis Membranes Investigated by Non-Equilibrium Molecular Dynamics
    Membranes, 12(12),(2022) 1249
    Hayato Higuchi, Masaya Miyagawa,Hiromitsu Takaba
    DOI:10.3390/membranes12121249
  2. Conformational effect of Pt2Ru3 nanoparticle on surface coverage of CO/H2 by materials informatics-integrated computational method
    MRS Communications,13.,(2022)27-33
    Md. Khorshed Alam, Shuhei Saito, Fumiya Hirosawa, Masaya Miyagawa, Hiromitsu Takaba
    DOI:10.1557/s43579-022-00307-0
  3. An Overview of Molecular Simulations Studies in Mixed Matrix Membranes for Gas Separation Processes
    Journal of Membrane Science & Research,8(4),(2022)
    Paloma Ortiz-Albo, Hiromitsu Takaba, Izumi Kumakiri, Joao G. Crespo, Luísa A. Neves
    DOI:10.22079/JMSR.2022.549436.1536
  4. Formation of a Pt–MgO Solid Solution: Analysis by X-ray Absorption Fine Structure Spectroscopy
    ACS Omega, 7, (2022) 27458-27468
    Kazu Okumura, Hitomi Hoshi, Hikaru Iiyoshi, Hiromitsu Takaba
    DOI:10.1021/acsomega.2c02486
  5. Characterization of Hydration Water Bound to Choline Phosphate-Containing Polymers
    Biomacromolecules, 23(7),(2022) 2999-3008
    Shohei Shiomoto, Kaito Inoue, Hayato Higuchi, Shin-nosuke Nishimura, Hiromitsu Takaba, Masaru Tanaka, Motoyasu Kobayashi
    DOI:10.1021/acs.biomac.2c00484
  6. Intercalation-Induced Ordered Nanostructure in the Interlayer Modified with Methylviologen by Molecular Dynamics Simulation
    Langmuir,38(11),(2022)3514-3521
    Masaya Miyagawa, Fumiya Hirosawa, Hiromitsu Takaba
    DOI:10.1021/acs.langmuir.1c03416

[2021]

  1. Acid-resistant thin-film composite nanofiltration membrane prepared from polyamide-polyurea and the behavior of density functional theory study
    Journal of Membrane Science, Available online 12 December(2021)120175
    Hee Min Park, Mohamed Ismael, Hiromitsu Takaba, Yong Taek Lee
    DOI:10.1016/j.memsci.2021.120175
  2. Inclusion of bidentate phosphine molecules in the supercage of FAU zeolite
    Microporous and Mesoporous Materials,327, November(2021)111387
    Kazu Okumura, Sachiko Morita, Akimichi Ohtsuki, Hiromitsu Takaba
    DOI:10.1016/j.micromeso.2021.111387
  3. Selectivity enhancement by the presence of grain boundary in chabazite zeolite membranes investigated by non-equilibrium molecular dynamics
    Journal of Membrane Science,632, 15 August(2021)119348
    Fumiya Hirosawa, Masaya Miyagawa, Hiromitsu Takaba
    DOI:10.1016/j.memsci.2021.119348
  4. Inhomogeneity of Organically Modified Montmorillonite Revealed by Molecular Dynamics Simulation
    ACS Omega,6(29),(2021)19314-19322
    Masaya Miyagawa, Fumiya Hirosawa, Hayato Higuchi, Hiromitsu Takaba
    DOI:10.1021/acsomega.1c02899
  5. Spreading Dynamics of a Precursor Film of Ionic Liquid or Water on a Micropatterned Polyelectrolyte Brush Surface
    Langmuir,37(10),(2021)3049-3056
    Shohei Shiomoto, Hayato Higuchi, Kazuo Yamaguchi, Hiromitsu Takaba, Motoyasu Kobayashi
    DOI:10.1021/acs.langmuir.0c03260

[2020]

  1. Preparation and characterization of TFC NF membrane with improved acid resistance behavior
    Journal of Membrane Science,616,(2020)
    Hee Min Park, Hiromitsu Takaba, Yong Taek Lee
    DOI:10.1016/j.memsci.2020.118620
  2. Structural Analyses of [Li Salt+Triglyme)] and Ionic Transport in Li-Air Battery Using Molecular Dynamics Simulation
    Bangladesh J. Phys.,27(1),(2020)13-22.
    Md. Khorshed Alam, Wataru Yamamoto, Hiromitsu Takaba
    DOI:10.3329/bjphy.v27i1.49723

[2019]

  1. Intermolecular vibrational modes of crystalline Poly-(r)-3-Hydroxybutyrate observed at Terahertz frequencies investigated by molecular dynamics
    Bangladesh J. Phys., 26(2), (2019)21-31.
    Md. Khorshed Alam, Md. Saif Ishtiaque, Md. Imran Hossain, Hiromitsu Takaba
    DOI:10.3329/bjphy.v26i2.49303
  2. Physicochemical compatibility of highly-concentrated solvate ionic liquids and a low-viscosity solvent
    RSC Advances,9,(2019)24922-24927.
    K. Takahashi, Y. Ishino, W. Murata, Y. Umebayashi, S. Tsuzuki, M. Watanabe, H. Takaba, S. Seki
    DOI:10.1039/C9RA04797B

[2018]

  1. Adsorption of Bovine Serum Albumin on Poly(vinylidene fluoride) Surfaces in the Presence of Ions: A Molecular Dynamics Simulation
    J.Phys.Chem.B,122(6),(2018)1919-1928.
    Abdul Rajjak Shaikh, Hamed Karkhanechi, Tomohisa Yoshioka, Hideto Matsuyama, Hiromitsu Takaba, Da-Ming Wang
    DOI: 10.1021/acs.jpcb.7b10221
  2. Equilibrium atomic conformation of Pt2Ru3 nanoparticles under gas atmosphere of CO/H2 investigated by density functional theory and Monte Carlo simulation
    MRS Communications, 8(2) , (2018)562-569.
    ALAM MD KHORSHED, Takaba Hiromitsu
    DOI:10.1557/mrc.2018.44

[2017]

  1. Simulation of anode product decomposition process in lithium-air battery
    J.Comput.Chem.Jpn.,16(4), (2017)116-117.
    Masahiro Soeno, Hiromitsu Takaba
    DOI:10.2477/jccj.2017-0035
  2. Unusual, broad red emission of novel Ce3+-activated Sr3Sc4O9 phosphors under visible-light excitation
    J.Mater.Chem.C, 5, (2017)9472-9478.
    Takuya Hasegawa, Sun Woog Kim, Tadaharu Ueda,Tadashi Ishigaki, Kazuyoshi Uematsu, Hiromitsu Takaba, Kenji Toda, Mineo Sato
    DOI: 10.1039/c7tc03203j
  3. Stabilization of novel high temperature phase yellow-emitting σ-type (Ba1-x-yEuxMgy)2P2O7 phosphors using a melt synthesis technique
    Inorg.Chem.Front., 4, (2017)1562-1567.
    H.Nakagawa,S.W.Kim,T.Hasegawa,S.Hasegawa,T.Ishigaki,K.Uematsu,K.Toda,M.Sato, H.Takaba
    DOI: 10.1039/c7qi00359e
  4. Direct Inclusion of Triphenylmethane and Triphenylsilane into the Pores of Zeolite-Y
    Micropor. & Mesopor. Mater., 248, (2017)122-128.
    Kazu Okumura, Hiroki Takahashi, Hiromitsu Takaba
    DOI: 10.1016/j.micromeso.2017.04.012
  5. Modeling of equilibrium conformation of Pt2Ru3 nanoparticles using the density functional theory and Monte Carlo simulations
    J.Mater.Res., 32(8), (2017)1573-1581.
    Md.Khorshed Alam, Shuhei Saito, Hiromitsu Takaba
    DOI: 10.1557/jmr.2017.57
  6. Direct Inclusion of Triphenylphosphine Derivatives into the Zeolite Y Supercage Microporous & Mesoporous Materials
    Micropor. & Mesopor. Mater., 241, (2017)400-408.
    Kazu Okumura,Masakazu Nakanishi, Hiromitsu Takaba
    DOI: 10.1016/j.micromeso.2016.11.026
  7. Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics
    Chem.Phys., 485-486,(2017), 22-28
    Hiromitsu Takaba,Shou Kimura,Md.Khorshed Alam
    DOI: 10.1016/j.chemphys.2016.12.007
  8. Molecular modeling of OH- transport in poly(arylene ether sulfone ketone)s containing quaternized ammonio-substituted fluorenyl groups as anion exchange membranes
    J. Membrane Sci., (2016), 237-244
    Hiromitsu Takaba,Tomoya Hisabe,Tomoaki Shimizu,Md.Khorshed Alam
    DOI: 10.1016/j.memsci.2016.09.019

[2016]

  1. Density Functional Theory Study on the adsorption of H, OH, and CO and coadsorption of CO with H/OH on the Pt2Ru3 surfaces
    J. Mater Res.,31(17), (2016) 2617-2626.
    Md.Khorshed Alam, Shuhei Saito, Hiromitsu Takaba
    DOI: 10.1557/jmr.2016.286
  2. Molecular Dynamics Simulation Study on CO2 Physical Absorption Mechanisms for Ethylene-Glycol-Based Solvents Using Free Energy Calculations
    Ind.Eng.Chem.Res., 55,(2016)8200-8206.
    Ryo Nagumo, Yukihiro Muraki, Shuichi Iwata, Hideki Mori, Hiromitsu Takaba,and Hidetaka Yamada
    DOI: 10.1021/acs.iecr.6b01074
  3. Hydration Effects and Antifouling Properties of Poly(vinylchloride-co-PEGMA) Membranes studied using Molecular Dynamics Simulations
    Appl. Surf. Sci., 369 (2016) 241-250
    Abdul Rajjak Shaikh, Eiji Kamio, Hiromitsu Takaba, and Hideto Matsuyama
    DOI: 10.1016/j.apsusc.2016.02.084
  4. Molecular Dynamics Simulations for Systematic Prediction of the CO2 Solubility of Physical Absorbents
    J. Chem. Eng. Jpn., 49(1) (2015) 1-5.
    Ryo NAGUMO, Yukihiro MURAKI, Masaki TANIGUCHI, Haruki FURUKAWA, Shuichi IWATA, Hideki MORI and Hiromitsu TAKABA
    DOI: 10.1252/jcej.14we428

[2015]

  1. High pressure CO2 solubility and physical properties of tetrabutylphosphonium L-prolinate
    Fluid Phase Equilibr., 420,(2016) 89-96
    Takashi Makino, Mitsuhiro Kanakubo, Tatsuya Matsuki, Eiji Kamio, Hiromitsu Takaba, and Hideto Matsuyama
    DOI: 10.1016/j.fluid.2016.02.013
  2. Potential of Carboxybetaine Polymer-Coated Siliceous Membranes in Desalination Processes: A Molecular Dynamics Simulation Study
    J. Chem. Eng. Jpn., 48(2015), 805-808.
    Ryo NAGUMO, Takaaki MIYAKE, Haruki FURUKAWA, Shuichi IWATA,Hideki MORI, Takaaki MIYAKE and Hiromitsu TAKABA
    DOI: 10.1252/jcej.14we356
  3. Effects of Water Concentration on the Free Volume of Amino Acid Ionic Liquids Investigated by Molecular Dynamics Simulations
    J. Phys. Chem. B, 2015, 119(1), pp.263-273.
    Abdul Rajjak Shaikh, Eiji Kamio, Hiromitsu Takaba, and Hideto Matsuyama
    DOI: 10.1021/jp5095239

[2014]

  1. Site engineering concept of Ce3+ -activated novel orange-red emmision oxide phosphors
    Optical Materials Express, 4(9), (2014) 1770-1774.
    Yukari Kawano, Sun Woog Kim,Tadashi Ishigaki,Kazuyoshi Uematsu,Kenji toda, Hiromitsu Takaba and Mineo Sato
  2. Density Functional Theory Study of OH and CO Adsorption on the Pt2Ru3 Surface
    ECS Transactions, 64(3), (2014) 689-695.
    Md. Khorshed Alam and Hiromitsu Takaba
  3. Stability of Pt-Ru Alloy for Anode Catalyst in PEFC Fuel Cell: A Density Functional Theory Study
    ECS Transactions, 61(13), (2014) 1-6.
    Md. Khorshed Alam and Hiromitsu Takaba
  4. Dynamics of Deposited Li2O2 on Cathode Surface in Li-O2 Battery by First-Principles Calculation
    ECS Transactions, 61(13), (2014) 55-61.
    Wataru Yamamoto, Md. Khorshed Alam, Hiromitsu Takaba
  5. Modeling of transport mechanisms of OH- in electrolyte of alkaline fuel cell
    ECS Transactions, 61(13), (2014) 63-69.
    Hiromitsu Takaba, Nobuyuki Shimizu, Tomoya Hisabe and Md. Khorshed Alam
  6. Theoretical screening of antifouling polymer repeat units by molecular dynamics simulations
    Polymer Journal, 46, (2014) 736-739.
    Ryo Nagumo, Shohei Terao, Takaaki Miyake, Haruki Furukawa, Shuichi Iwata, Hideki Mori and Hiromitsu Takaba

[2013]

  1. How Nutlin-3 disrupts the MDM2-p53 interaction: a theoretical investigation
    Medicinal Chemical Research, 28 (2013) 1-9.
    Shah Md. Abdur Rauf, Hiromitsu Takaba, Carlos A. Del Carpio, Akira Miyamoto
  2. Theoretical assessment of emission efficiency of Eu2+-doped phosphors based on alkaline-earth network
    Journal of Ceramic Processing Research., 14 (2013) s48-s51.
    Hiroaki Onuma, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu, Hatakeyama, Hiromitsu Takaba, Akira Miyamoto
  3. Quantum Chemical Molecular Dynamics Study of the Water Gas Shift Reaction on a Pd/MgO (100) Catalyst Surface
    Journal of Physical Chemistry C, 117 (2013) 5051-5066.
    Farouq Ahmed, Ryuji Miura, Nozomu, Hatakeyama, Hiromitsu Takaba, Akira Miyamoto, Dennis Salahub
  4. Effect of Y220C Mutation on p53 and Its Rescue Mechanism: A Computer Chemistry Approach
    The Protein Journal, published online: 12 January (2013) 68-74.
    Shah Md. Abdur Rauf, Akira Endou, Hiromitsu Takaba, Akira Miyamoto
  5. Computational Chemistry Study on the Microscopic Interactions between Biomolecules and Hydrophilic Polymeric Materials
    Journal of Chemical Engineering of Japan, 46 (2013) 421-423.
    Ryo Nagumo, Akamatsu Kazuki, Ryuji Miura, Ai Suzuki, Nozomu Hatakeyama, Hiromitsu Takaba, and Akira Miyamoto
  6. Application of Reaction Time Accelerating Molecular Dynamic to Modeling of Metallocene-Catalyzed Ethylene/1-butene Copolymerization
    Journal of Computer Chemistry, Japan, 12 (2013) 43-51.
    Hiromitsu Takaba, Huifeng Zhong, Hideyuki Tsuboi, Momoji Kubo, Akira Miyamoto

[2012]

  1. Evaluation for sintering of electrocatalysts and its effect on voltage drops in high-temperature proton exchange membrane fuel cells (HT-PEMFC)
    Internationa Journal of Hydrogen Energy, 37 (2012) 18272-18289.
    Ai Suzuki, Yuka Oono, Mark C. Williams, Ryuji Miura, Kenji Inaba, Nozomu Hatakeyama, Hiromitsu Takaba, Michio Hori, Akira Miyamoto
  2. A Theoretical Design of Surface Modifiers for Suppression of Membrane Fouling: Potential of Poly(2-methoxyethylacrylate)
    Journal of Chemical Engineering of Japan, 45 (2012) 568-570. Oct
    Ryo Nagumo, Akamatsu Kazuki, Ryuji Miura, Ai Suzuki, Nozomu Hatakeyama, Hiromitsu Takaba, and Akira Miyamoto
  3. Molecular dynamics simulations for microscopic behavior of water molecules in the vicinity of zwitterionic self-assembled monolayers
    Polymer Journal, 44 (2012)1149-1153. 5/29
    Ryo Nagumo, Akamatsu Kazuki, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto
  4. Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation
    Journal of Physical Chemistry C, 116 (2012) 12559-12565. 6/14
    Shandan Bai, Tasuku Onodera, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto
  5. Restoration of p53?DNA interaction loss upon R273H mutation by CP-31398: an ultra accelerated quantum chemical molecular dynamics approach
    Medical Chemistry Research, 21 (2012) 239-244.
    Shah Md. Abdur Rauf, Kamlesh Kumar Sahu, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos Del Carpio, Akira Miyamoto
  6. Assessment of the Antifouling Properties of Polyzwitterions from Free Energy Calculations by Molecular Dynamics Simulations
    Industrial & Engineering Chemistry Research, 51 (2012) 4458-4462.
    Ryo Nagumo, Akamatsu Kazuki, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto
  7. Electronic and Atomistic Roles of Cordierite Substrate in Sintering of Washcoated Catalysts for Automotive Exhaust Gas Emissions Control: Multiscale Computational Chemistry Approach based on Ultra-Accelerated Quantum Chemical Molecular Dynamics Method CO Oxidation and NO Reduction on a MgO(100) Supported Pd Cluster: A Quantum Chemical Molecular Dynamics Study
    SAE Technical Papers, 2012-01-1292 (2012).
    Akira Miyamoto, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Sumio Kozawa, Athonu Chatterjee and Akira Okada

[2011]

  1. Local electronic and electrical properties of functionalized graphene nano flakes
    Physica B, 406 (2011) 1665-1672.
    Arunabhiram Chutia, Riadh Sahnoun, Ramesh C. Deka, Zhigang Zhu, Hideyuki Tsuboi, Hiromitsu Takaba, Akira Miyamoto
  2. Comparison of Reactivity on Step and Terrace Sites of Pd (332) Surface for the Dissociative Adsorption of Hydrogen: A Quantum Chemical Molecular
    Appl. Surf. Sci., 257 (2011) 10503-10513.
    Farouq Ahmed, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto
  3. CO Oxidation and NO Reduction on a MgO(100) Supported Pd Cluster: A Quantum Chemical Molecular Dynamics Study
    Journal of Physical Chemistry C, 115 (2011) 24123-24132.
    Farouq Ahmed, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto
  4. Surface Reduction Processes of Cerium Oxide Surfaces by H2 Using Ultra Accelerated Quantum Chemical Molecular Dynamic Study
    Catalysis Today 164 (2011) 9-15.
    Md. Khorshed Alam, Farouq Ahmed, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto
  5. Modeling of Hydrogen Vacancy for Dissociative Adsorption of H2 on Pd (111) Surface by A Quantum Chemical Molecular Dynamics
    Catalysis Today 164 (2011) 16-22.
    Farouq Ahmed, Md. Khorshed Alam, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
  6. Ionomer content in the catalyst layer of polymer electrolyte membrane fuel cell (PEMFC): Effects on diffusion and performance
    International Journal of Hydrogen Energy, 36 (2011) 2221-2229.
    Ai Suzuki, Unal Sen, Tatsuya Hattori, Ryuji Miura, Ryo Nagumo, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Mark C. Williams,
    Akira Miyamoto
  7. Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells
    Japanese Journal of Applied Physics, 50 (2011) 04DP05.
    Sho Hirose, Itaru Yamashita, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
  8. Multiscale Simulation of Dye-Sensitized Solar Cells Considering Schottky Barrier Effect at Photoelectrode
    Japanese Journal of Applied Physics, 50 (2011) 04DP06.
    Mari Onodera, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
  9. Computational Study on Carrier Injection in Ca/Poly(9,9'-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods
    Japanese Journal of Applied Physics, 50 (2011) 04DK02.
    Itaru Yamashita, Hiroaki Onuma, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto

[2010]

  1. Influence of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation
    Tribology Online, 5 (2010) 173-180.
    Tasuku Onodera, Takanori Kuriaki, Shandan Bai, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto
  2. Porosity and Pt content in the catalyst layer of PEMFC: effects on diffusion and polarization characteristics
    International Journal of Electrochemical Science, 5 (2010) 1948-1961.
    Ai Suzuki, Tatsuya Hattori, Ryuji Miura, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Mark C. Williams, Akira Miyamoto
  3. Host Emission from BaMgAl10O17 and SrMgAl10O17 Phosphor: Effects of Temperature and Defect Level
    Journal of the Society for Information Display, 18 (2010) 211-222.
    Hiroaki Onuma, Hiroaki Tanno, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Ramesh Chandra Deka, Hiroshi Kajiyama, Tsutae Shinoda, and Akira Miyamoto
  4. Development of a Quantum Chemical Molecular Dynamics Tribochemical Simulator and Its Application to Tribochemical Reaction Dynamics of Lubricant Additives
    Modelling and Simulation in Materials Science and Engineering, 18 (2010) 034009.
    Tasuku Onodera, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
  5. Modeling of Dye-Sensitized Solar Cells Based on TiO2 Electrode Structure Model
    Japanese Journal of Applied Physics, 49 (2010) 04DP10.
    Mari Onodera, Kei Ogiya, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
  6. A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach
    Japanese Journal of Applied Physics, 49 (2010) 04DP11.
    Tomaru Ogawa, Masayuki Miyano, Yasuhiro Suzuki, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
  7. Quantum Chemistry Study of Surface Structure Effects on Secondary Electron Emission in MgO Protecting Layers for Plasma Displays
    Japanese Journal of Applied Physics, 49 (2010) 04DJ14.
    Kazumi Serizawa, Hiroaki Onuma, Hiromi Kikuchi, Kazuma Suesada, Masaki Kitagaki, Itaru Yamashita, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Hiroshi Kajiyama, and Akira Miyamoto
  8. Development of Computational Method for Analysis of Carrier Transfer in Light Emitting Polymers
    Japanese Journal of Applied Physics, 49 (2010) 04DK13.
    Itaru Yamashita, Kazumi Serizawa, Hiroaki Onuma, Ai Suzuki, Ryuji Miura, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, and Akira Miyamoto
  9. An Elucidation of the Interaction between Pt Particles and CeO2 Surfaces Using Tight-Binding Quantum Chemistry Method
    Topics in Catalysis, 53 (2010) 700-706.
    Sunho Jung, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
  10. Adsorption and Dissociation of Molecular Hydrogen on Pt/CeO2 Catalyst in the Hydrogen Spillover Process: A Quantum Chemical Molecular Dynamics Study
    Applied Surface Science, 256 (2010) 7643-7652.
    Farouq Ahmed, Md. Khorshed Alam, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
  11. Quantum Chemistry and QSPR Study on Relationship between Crystal Structure and Emission Wavelength of Eu2+-Doped Phosphors
    Journal of the Society for Information Display, 18 (2010) 301-309.
    Hiroaki Onuma, Itaru Yamashita, Kazumi Serizawa, Hiroaki Tanno, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Hiroshi Kajiyama, and Akira Miyamoto
  12. The Effect of R249S Carcinogenic and H168R-R249S Suppressor Mutations on p53-DNA Interaction, A Multi Scale Computational Study
    Computers in Biology and Medicine, 40 (2010) 498-508.
    Shah Md. Abdur Rauf, Mohamed Ismael, Kamlesh Kumar Sahu, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, and Akira Miyamoto
  13. Multi-Scale Theoretical Study of Sintering Dynamics of Pt for Automotive Catalyst
    SAE International Journal of Fuels and Lubricants, 2 (2010) 337-345.
    Ai Suzuki, Ryo Sato, Katsuyoshi Nakamura, Kotaro Okushi, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, and Akira Miyamoto
  14. A Computational Chemistry Study on Friction of h-MoS2. Part II. Frictional Anisotoropy
    The Journal of Physical Chemistry B, 114 (2010) 15832-15838.
    Tasuku Onodera, Yusuke Morita, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Fabrice 　Dassenoy, Clotilde Minfray, Lucile Joly-Pottuz, Momoji Kubo, Jean-Michel Martin, and Akira Miyamoto
  15. Study of Reduction Processes over Cerium Oxide Surfaces with Atomic Hydrogen using Ultra Accelerated Quantum Chemical Molecular Dynamics Applied Surface Science, 257 (2010) 1383-1389.
    Md. Khorshed Alam, Farouq Ahmed, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
  16. Quantum Chemistry Study on Absorption Spectra, Electronic and Electrical Properties of Organic Dye on Anatase(001)
    Journal of Nanoscience and Nanotechnology, 10 (2010) 2434-2443.
    Chen Lv, Kei Ogiya, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto
  17. Tribochemical Reaction Dynamics of Molybdenum Dithiocarbamate on the Nascent Iron Surface: A Hybrid Quantum Chemical/Classical Molecular Dynamics Study
    Journal of Nanoscience and Nanotechnology, 10 (2010) 2495-2502.
    Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto
  18. Applying Ultra Accelerated Quantum Chemical Molecular Dynamics techniques for the evaluation of ligand protein interactions
    Medicinal Chemistry Research, 19 (2010) 1-10.
    Kamlesh Kumar Sahu, Mohamed Ismael, Shah Md. Abdur Rauf, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Ramesh Chandra Deka, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

[2009]

  1. A Graph Theoretical Approach to the Effect of Mutation on the Flexibility of the D NA Binding Domain of p53 Protein
    Chemical Papers, 63 (2009) 654-661.
    Shah Md. Abdur Rauf, Mohamed Ismael, Kamlesh Kumar Sahu, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, and Akira Miyamoto
  2. Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces
    Japanese Journal of Applied Physics, 48 (2009) 04C145.
    Kazumi Serizawa, Hiroaki Onuma, Hiromi Kikuchi, Masaki Kitagaki, Itaru Yamashita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Hiroshi Kajiyama, and Akira Miyamoto
  3. Simulation of Electron Diffusion in TiO2 Porous Structures in Dye-Sensitized Solar Cells
    Japanese Journal of Applied Physics, 48 (2009) 04C166.
    Kei Ogiya, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto
  4. A Computational Chemistry Study on Friction of h-MoS2 Part I: Mechanism of Single Sheet Lubrication
    The Journal of Physical Chemistry B, 113 (2009) 16526-16536.
    Tasuku Onodera, Yusuke Morita, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Fabrice Dassenoy, Clotilde Minfray, Joly-Pottuz Lucile, Jean-Michel Martin, Akira Miyamoto
  5. Influence of Nanometer Scale Film Structure of ZDDP Tribofilm on Its Mechanical Properties: A Computational Chemistry Study
    Applied Surface Science, 256 (2009) 976-979.
    Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto
  6. Development and Application of Sintering Dynamics Simulation for Automotive Catalyst
    Topics In Catalysis, 52 (2009) 1852-1855.
    Ai Suzuki, Katsuyoshi Nakamura, Ryo Sato, Kotaro Okushi, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto
  7. Development of a Multi-Scale Electromigration Simulator Based on a Combination of UA-QCMD and KMC Methods. Application to Cu Interconnects Lifetime Simulation
    Japanese Journal of Applied Physics, 48(04C020) (2009) 1-6.
    Hideyuki Tsuboi, Asami Kato, Hiromi Sato, Humie Hasekura, Saori Oda, Arnubhiram Chutia, Chen Lv, Zigang Zhu, Ryuji Miura, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo and Akira Miyamoto
  8. Multi-Scale Theoretical Study of Support Effect on Sintering Dynamics of Pt
    Surface Science 603 (2009) 3049-3056. Oct.
    Ai Suzuki, Katsuyoshi Nakamura, Ryo Sato, Kotaro Okushi, Hideyuki Tsuboi, Nozomu, Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, Akira Miyamoto
  9. Dynamics of Hydrogen Spillover on Pt/g-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study
    Journal of Physical Chemistry C, 113 (2009) 15676-15683.
    Farouq Ahmed, Khorshed Alam, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A Del Carpio, Momoji Kubo, Akira Miyamoto
  10. Application of Free Energy Calculations at an Ultrahigh Temperature for Estimation of Molecular Diffusivities and Permeabilities in Zeolite Nanopores at an Ambient Temperature
    J. Phys. Chem. B, 113 (2009) 13313-13321.
    Ryo Nagumo, Hiromitsu Takaba, Shin-ichi Nakao
  11. Enhanced Gas-Sensing Behaviour of Ru Doped SnO2 Surface: A Periodic Density Functional Approach
    Journal of Physics and Chemistry of Solids, 70 (2009) 1248-1255.
    Zhigang Zhu, Ramesh C. Deka, Arunabhiram Chutia, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto
  12. A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach
    Japanese Journal of Applied Physics, 48 (2009) 04C126.
    Akira Endou, Hiroaki Onuma, Hiromi Kikuchi, Itaru Yamashita, Kazumi Serizawa, Kenji Inaba, Ryo Sato, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Hiroshi Kajiyama, and Akira Miyamoto
  13. A DFT Study on the carbamates formation through the absorption of CO2 by AMP
    International Journal of Greenhouse Gas Control, 3 (2009) 612-616.
    Mohamed Ismael, Riadh Sahnoun, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo,Carlos A. Del Carpio, Akira Miyamoto
  14. An Electrical Conductivity Prediction Simulator based on TB-QCMD and KMC. System Development and Applications
    Journal of Molecular Structure : Theochem, 903 (2009) 11-22.
    Hideyuki Tsuboi, Arnabhiram Chutia, Chen Lv, Zigang Zhu, Hiroaki Onuma, Ryuji Miura, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo Akira Miyamoto
  15. Ultra Accelerated Quantum Chemical Molecular Dynamics Study On Ethylene Polymerization Reaction Using CpSiH2NHTiCl2 ? Constrained Geometry Catalyst
    Topics in Catalysis, 52 (2009) 724-730.
    Hema Malani, Shigekazu Hayashi, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto
  16. Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics
    Journal of Physical Chemistry C, 113 (2009) 7723-7727.
    Md. Khorshed Alam, Farouq Ahmed, Katsuyoshi Nakamura, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto
  17. Simulation Study for HTCVD of SiC Using First-Principles Calculation and Thermo-Fluid Analysis
    Materials Science Forum, 600-603 (2009) 47-50.
    Yasuo Kitou, Emi Makino, Kenji Inaba, Norikazu Hosokawa, Hidehiko Hiramatsu, Jun Hasegawa, Shoichi Onda, Hideyuki Tsuboi, Hiromitsu Takaba, and Akira Miyamoto
  18. Multi-level Simulation Study of Crystal Growth and Defect Formation Processes in SiC
    Materials Science Forum, 600-603 (2009) 131-134.
    Hiromitsu Takaba, Ai Sagawa, Miki Sato, Seika Ouchi, Yuko Yoshida, Yukie Hayashi, Emi Sato, Kenji Inaba, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Yasuo Kitou, Emi Makino, Norikazu Hosokawa, Jun Hasegawa, Shoichi Onda, and Akira Miyamoto
  19. Computational Evaluation of Electrical Conductivity on SiC and the Influence of Crystal Defects
    Materials Science Forum, 600-603 (2009) 497-500.
    Hideyuki Tsuboi, Megumi Kabasawa, Seika Ouchi, Miki Sato, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Yasuo Kitou, Emi Makino, Norikazu Hosokawa, Jun Hasegawa, Shoichi Onda, and Akira Miyamoto
  20. Quantum Chemical Studies for Oxidation of Morpholine by Cytochrome P450
    Journal of Inorganic Biochemistry, 103 (2009) 20-27.
    Abdul Rajjak Shaikh, Riadh Sahnoun, Ewa Broclawik, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

[2008]

  1. Theoretical Investigation of Ethylene/1-Butene Copolymerization Process Using Constrained Geometry Catalyst (CpSiH2NH)-Ti-Cl2
    Applied Surface Science, 254 (2008) 7608-7611.
    Hema Malani, Shigekazu Hayashi, Huifeng Zhong, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
  2. A Theoretical Study on Chemical Reaction of Water Molecules under Laser Irradiation: Ultra Accelerated Quantum Chemical Molecular Dynamics Approach
    Nanotechnology, 3 (2008) 713-716.
    Akira Endou, Ayumi Nomura, Yumiko Sasaki, Keiko Chiba, Hokuto Hata, Kotaro Okushi, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Masayoshi Kitada, Hajime Kabashima, and Akira Miyamoto
  3. Accelerated computation of extremely ‘slow’ molecular diffusivity in nanopores
    Chemical Physics Letters 458 (2008) 281-284.
    Ryo Nagumo, Hiromitsu Takaba, Shin-ichi Nakao
  4. High-Accuracy Estimation of ‘Slow’ Molecular Diffusion Rates in Zeolite Nanopores, Based on Free Energy Calculations at an Ultrahigh Temperature
    J. Phys. Chem. C, 112 (2008) 2805-2811.
    Ryo Nagumo, Hiromitsu Takaba, and Shin-ichi Nakao
  5. Multi-scale Simulation Approach for Polymer Electrolyte Fuel Cell Cathode Design
    M. Koyama, D. Kim, B. Kim, T. Hattori, A. Suzuki, R. Sahnoun, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, R. C. Deka, M. Kubo and A. Miyamoto
    ECS Transactions,16(2), (2008) 57-66.
  6. Challenge toward Microstructure Optimization of Irregular Porous Materials by Three-Dimensional Porous Structure Simulator
    Ceramic Engineering and Science Proceedings, 297 (2008) 135-150.
    Michihisa Koyama, Hiroshi Fukunaga, Kei Ogiya, Tatsuya Hattori, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto
  7. A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
    Tribology Online, 3 (2008) 280-284.
    Akira Endou, Tasuku Onodera, Sayaka Nara, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, and Akira Miyamoto
  8. Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate-Iron Oxide Reaction
    Tribology Transactions, 51 (2008) 589-601.
    Clotilde Minfray, Tasuku Onodera, Thierry Le Mogne, Sayaka Nara, Shuko Takahashi, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Jean-Michel Martin, and Akira Miyamoto
  9. A Theoretical Investigation on the Abrasive Wear Prevention Mechanism of ZDDP and ZP Tribofilms
    Applied Surface Science, 254 (2008) 7976-7979.
    Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Clotilde Minfray, Jean-Michel Martin, and Akira Miyamoto
  10. Development of the Reaction Time Accelerating Molecular Dynamics Method for Simulation of Chemical Reaction
    Applied Surface Science, 254 (2008) 7955-7958.
    Hiromitsu Takaba, Shigekazu Hayashi, Huifeng Zhong, Hema Malani, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
  11. Development of Overpotential Simulator for Polymer Electrolyte Fuel Cells and Application for Optimization of Cathode Structure
    Applied Surface Science, 254 (2008) 7929-7932.
    Tatsuya Hattori, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
  12. Development of Porous Structure Simulator for Multi-Scale Simulation of Irregular Porous Catalysts
    Applied Surface Science, 254 (2008) 7774-7776.
    Michihisa Koyama, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
  13. Development of a New Molecular Dynamics Method for Tribochemical Reaction and Its Application to Formation Dynamics of MoS2 Tribofilm
    Applied Surface Science, 254 (2008) 7618-7621.
    Yusuke Morita, Tasuku Onodera, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Takatoshi Shin-yoshi, Noriaki Nishino, Atsushi Suzuki, and Akira Miyamoto
  14. Theoretical Investigation of Ethylene/1-Butene Copolymerization Process Using Constrained Geometry Catalyst (CpSiH2NH)-Ti-Cl2
    Applied Surface Science, 254 (2008) 7608-7611.
    Hema Malani, Shigekazu Hayashi, Huifeng Zhong, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
  15. Development of Three-Dimensional Porous Structure Simulator POCO2 for Simulations of Irregular Porous Materials
    The Journal of Computer Chemistry, Japan, 7 (2008) 55-62.
    Michihisa Koyama, Kei Ogiya, Tatsuya Hattori, Hiroshi Fukunaga, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
  16. Influence of Organic Functional Groups on the Electrical Properties of Carbon Black: A Theoretical Study
    Japanese Journal of Applied Physics, 47 (2008) 3147-3151.
    Arunabhiram Chutia, Zhigang Zhu, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
  17. Development of a Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics
    Japanese Journal of Applied Physics, 47 (2008) 3134-3137.
    Hideyuki Tsuboi, Kei Ogiya, Arunabhiram Chutia, Zhigang Zhu, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
  18. Effect of Surface Termination on Super-Low Friction of Diamond Film: A Theoretical Study
    Japanese Journal of Applied Physics, 47 (2008) 3032-3035.
    Yusuke Morita, Toshiaki Shibata, Tasuku Onodera, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
  19. Development of the Multi-Scale Simulator for the Dye-Sensitized TiO2 Nanoporous Electrode Based on Quantum Chemical Calculation
    Japanese Journal of Applied Physics, 47 (2008) 3010-3014.
    Kei Ogiya, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
  20. Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO
    Japanese Journal of Applied Physics, 47 (2008) 2999-3006.
    Zhigang Zhu, Arunabhiram Chutia, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
  21. A Theoretical Investigation on the Dynamic Behavior of the Molybdenum
    Dithiocarbamate Molecule in the Engine Oil Phase
    Tribology Online, 3 (2008) 80-85.
    Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Takatoshi Shin-yoshi, Noriaki Nishino, Atsushi Suzuki, and Akira Miyamoto

[2007]

  1. A Methodology to Estimate Transport Diffusivities in 'Single-file' Permeation through Zeolite Membranes Using Molecular Simulations
    J. Chem. Eng. Jpn., 40 (2007) 1045-1055.
    Ryo Nagumo, Hiromitsu Takaba, and Shin-ichi Nakao
  2. Molecular Simulation of Pressure-driven Fluid Flow in Nanoporous Membranes
    J. Chem. Phys., 127 (2007) 054073.
    Hiromitsu Takaba, Yasushi Onumata and Shin-ichi Nakao
  3. Development of Three-Dimensional Porous Structure Simulator for Optimizing Microstructure of SOFC Anode.
    ECS Transaction, 7 (2007) 2057-2064.
    Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos Del Carpio, Akira Miyamoto
  4. Theoretical simulation of dielectric breakdown by molecular dynamics and tight-binding quantum chemistry methods
    Japanese Journal of Applied Physics, 46 (2007) 1853-1858.
    Zhigang Zhu, Arunabhiram Chutia, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam, Akira Miyamoto
  5. Development of constraint algorithm for the number of electrons in molecular orbitals consisting mainly 4f atomic orbitals of rare-earth elements and its introduction to tight-binding quantum chemical molecular dynamics method
    Japanese Journal of Applied Physics, 46 (2007) 2505-2509.
    Akira Endou, Hiroaki Onuma, Sun-ho Jung, Ryota Ishimoto, Hideyuki Tsuboi, Michihisa Koyama, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto
  6. Large-scale electronic structure calculation on blue phosphor BaMgAl10O17 : Eu2+ using tight-binding quantum chemistry method implemented for rare-earth elements
    Japanese Journal of Applied Physics, 46 (2007) 2534-2541.
    Hiroaki Onuma, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam, Akira Miyamoto
  7. Theoretical study on the electronic and electrical properties of p-type transparent conducting metal oxides
    Japanese Journal of Applied Physics, 46 (2007) 2603-2608.
    Chen Lv, Agalya Govindasamy, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto
  8. Development of a thermal conductivity prediction simulator based on the effects of electron conduction and lattice vibration
    Japanese Journal of Applied Physics, 46 (2007) 2609-2614.
    Hideyuki Tsuboi, Hiroshi Setogawa, Chutia Arunabhiram, Zhigang Zhu, Chen Lv, Ryuji Miura, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto
  9. Theoretical investigation on electrical and electronic properties of carbon materials
    Japanese Journal of Applied Physics, 46 (2007) 2650-2654.
    Arunabhiram Chutia, Zhigang Zhu, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam, Akira Miyamoto
  10. Theoretical investigation of the photophysical properties of black dye sensitizer [(H3-tctpy)M(NCS)3](-) (M = Fe, Ru, Os) in dye sensitized solar cells
    Japanese Journal of Applied Physics, 46 (2007) 2655-2660.
    Agalya Govindasamy, Chen Lv, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto
  11. Oxidation mechanism in the metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl] -3- phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling
    Journal of Molecular Modeling, 13 (6-7) (2007) 851-860.
    Abdul Rajjak Shaikh, Ewa Broclawik, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto
  12. A DFT study of the heme role in the N-demethylation of theophylline mediated by
    Compound I of cytochrome P450
    Materials Transactions, 48 (4) (2007) 730-734.
    Mohamed Ismael, Carlos A. Del Carpio, Abdul Rajjak Shaikh, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Ewa Broclawik, Akira Miyamoto
  13. Does metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide occur at the morpholine ring? Quantum mechanical and molecular dynamics studies
    Materials Transactions, 48 (4) (2007) 740-744.
    Abdul Rajak Shaikh, Carlos A. Del Carpio, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Ewa Broclawik, Akira Miyamoto
  14. Novel computational chemistry approaches for studying physico-chemical properties of zeolite materials
    Microporous and Mesoporous Materials, 101 (1-2) (2007) 324-333.
    Akira Miyamoto, Yasunori Kobayashi, Mohamed Elanany, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam
  15. Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels: A tight-binding quantum chemical study
    Journal of the Society for Information Display, 15 (5) (2007) 307-313.
    Akira Miyamoto, Hiromi Kikuchi, Hiroaki Onuma, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio
  16. Combinatorial computational chemistry approach for materials design: Applications in deNOx catalysis, Fischer-Tropsch synthesis, lanthanoid complex, and lithium ion secondary battery
    Combinatorial Chemistry & High Throughput Screening, 10(2) (2007) 99-110.
    Michihisa Koyama, Hideyuki Tsuboi, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Mitamoto
  17. A Combinatorial Dynamic Monte Carlo Approach to Finding a Suitable Zeolite Membrane Structure for CO2/N2 Separation
    Microporous and Mesoporous Materials, 101 (2007) 319-323
    Yudai Ohta, Hiromitsu Takaba and Shin-ichi Nakao

[2006]

  1. Robotic Path Planning and Protein Complex Modeling Considering Low Frequency Intra-Molecular Loop and Domain Motions
    Genome Informatics, 17 (2006) 270-278.
    Carlos A. Del Carpio, Pei Qiang, Eiichiro Ichiishi, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto
  2. Computational chemistry for industrial innovation
    Reviews in Chemical Engineering, 22 (2006) 377-470.
    Parasuraman Selvam, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Mitamoto
  3. Modeling of Methane Permeation through a Defect Region in Zeolite Membranes
    Desalination, 192 (2006) 82-90.
    Hiromitsu Takaba, Atsushi Yamamoto and Shin-ichi Nakao
  4. Development of Pressure Controlled Grand Canonical Ensemble Monte Carlo for Efficient Estimation of Solubility in Polymer
    Kagaku Kogaku Ronbunsyu, 32 (2006) 31-38.
    Hiromitsu Takaba, Hideki Hayashi and Shin-ichi Nakao

[2005]

  1. Development of Gating Membranes that are Sensitive to Ethanol Concentration
    J. Membr. Sci., 261 (2005) 145-151.
    Yoshikazu Ito, Taichi Ito, Hiromitsu Takaba and Shin-ichi Nakao
  2. Gas Diffusion in Polycrystalline Silicalite Membranes Investigated by 1H Pulse Field-Gradient NMR
    J. Phys. Chem. B, 109 (2005) 13871-13876.
    Hiromitsu Takaba, Atsushi Yamamoto, Kikuko Hayamizu and Shin-ichi Nakao
  3. Direct Observation of Hydrogen Production from an Alcohol Polymer Stimulated by Surface Electron Current
    Bull. Chem. Soc. Jpn., 78, (2005) 255-257.
    Hiroshi Matsuura, Tamio Tanikawa, Hiromitsu Takaba, Y. Usui, H. Arimoto
  4. Computational Fluid Dynamics Study on Concentration Polarization in H2/CO Separation Membranes
    J. Membr. Sci., 249 (2005) 83-88.
    Hiromitsu Takaba and Shin-ichi Nakao

[2004]

  1. Fixing Atmospheric Nitrogen in Alcohol during Plasma-induced Alcohol Polymerization
    J. Phys. Chem. B, 108 (2004) 17748-17750.
    Hiroshi Matsuura, Tamio Tanikawa, Hiromitsu Takaba and Yutaka Fujiwara
  2. Alcohol Polymerization using Electron Emission
    Appl. Surf. Sci., 227 (2004) 215-218.
    Hiroshi Matsuura, Tamio Tanikawa, Hiromitsu Takaba, and Yutaka Fujiwara
  3. Direct Hydrogen Production from Alcohol using Pulse-electron Emission in an Unsymmetrical Electric Field
    Appl. Surf. Sci., 229 (2004) 63-66.
    Hiroshi Matsuura, Tamio Tanikawa, Hiromitsu Takaba, and Yutaka Fujiwara
  4. Fixing Atmospheric Nitrogen into Alcohol and Simultaneous Generation of Hydrogen on the Atomic Force Microscopy (AFM) Tip
    Jpn. J. Appl. Phys., 43 (2004) 620-623.
    Hiroshi Matsuura, Tamio Tanikawa, Kazutaka Kondou and Hiromitsu Takaba
  5. Analysis of the production of hydrogen from alcohol from an energy-exchange perspective
    J. Phys Chem. A, 108 (2004) 7099-7104.
    Hiroshi Matsuura, Tamio Tanikawa, Hiromitsu Takaba, and Shigeru Kokaji
  6. Correlation of Temperature Dependence of Gas Permeability with Pore Size in Molecular Sieving Membranes: a Grand Canonical Ensemble Molecular Dynamics Study
    J. Phys Chem. B, 108 (2004) 14142-14147.
    Hiromitsu Takaba, Eriya Matsuda and Shin-ichi Nakao
  7. Dependence of the Diffusion Coefficients of Methane in Silicalite on Diffusion Distance as Investigated by 1H PFG NMR
    Chem. Phys. Lett., 393 (2004) 87-91.
    Hiromitsu Takaba, Atsushi Yamamoto, Kikuko Hayamizu, Yasunori Oumi, Tsuneji Sano, Etsuo Akiba and Shin-ichi Nakao
  8. Microporous Silica Membrane prepared using TMOS/O3 CVD in Opposing Reactants Geometry
    Trans. Mater. Res. Soc. Jpn, 29 (2004) 3263-3266.
    Suraj Gopalakrishnan, Ken Ono, Mikihiro Nomura, Takashi. Sugawara, Hiromitsu Takaba and Shin-ichi Nakao
  9. Development of a Design Tool for Gas Separation Membrane Modules using Computational Fluid Dynamics Simulation
    Trans. Mater. Res. Soc. Jpn, 29 (2004) 3279-3282.
    Hiromitsu Takaba, Takuro Nishimura, Kimito Funatsu and Shin-ichi Nakao
  10. Production of an Alcohol-Based Hydrogen Storing Polymer
    J. Phys. Chem. A, 108 (2004) 3235-3237.
    Hiroshi Matsuura, Tamio Tanikawa, Hiromitsu Takaba, and Yutaka Fujiwara
  11. Estimation of Diffusion Coefficient and Permeance of Aromatic Molecules in Silicalite and MgZSM-5 Using Quantum Calculation and Dynamic Monte Carlo Simulation
    Fluid Phase Equilibria, 219 (2004) 11-18.
    Hiromitsu Takaba, Takato Suzuki and Shin-ichi Nakao

[2003]

  1. Rejection Properties of Silica Nanoparticles from Ultrafiltration Membranes
    Korean Membr. J., 5 (2003) 54-60.
    Hiromitsu Takaba, Yoshiaki Ito and Shin-ichi Nakao
  2. Prediction of Ideal Permeability of Hydrocarbons through an MFI-Type Zeolite Membrane by a Combined Method Using Molecular Simulation Techniques and Permeation Theory
    J. Phys. Chem. B., 107 (2003) 14422-14428.
    Ryo Nagumo, Hiromitsu Takaba and Shin-ichi Nakao
  3. Non-Equilibrium Dynamic Monte Carlo Simulations on Methane and Ethylene Permeations through MFI-type Silicalite Membranes
    J. Chem. Eng. Japan, 36 (2003) 1364-1369.
    Hiromitsu Takaba and Shin-ichi Nakao
  4. Separation of Isomeric Xylenes using Cyclodextrin-Modified Ceramic Membranes
    Ind. Eng. Chem. Res., 42 (2003) 1243-1252.
    Hiromitsu Takaba and J. Doug Way

[2002-1995]

  1. Molecular Modeling of Gas Permeation through an Amorphous Microporous Silica Membrane
    J. Chem. Eng. Japan, 35 (2002) 1312-1321.
    Hiromitsu Takaba, Eriya Matsuda, B. N. Nair, Shin-ichi Nakao
  2. Molecular Dynamics Calculations of CO2/N2 Mixture through the NaY Type Zeolite Membrane
    J. Membr. Sci., 188 (2001) 21-28.
    K. Mizukami, H. Takaba, Y. Kobayashi, Y. Oumi, R. V. Belosludov, S. Takami, M. Kubo, A. Miyamoto
  3. Estimation of Inorganic Gas Permeability through an MFI-type Silicalite Membrane by a Molecular Simulation Technique combined with Permeation Theory
    Microporous and Mesoporous Materials, 48 (2001) 247-254.
    Ryo Nagumo, Hiromitsu Takaba, Shigejirou Suzuki, and Shin-ichi Nakao
  4. Dual Ensemble Monte Carlo Simulation of Pervaporation of an Ethanol/Water Binary Mixture in Silicalite Membrane Based on a Lennard-Jones Interaction Model
    J. Phys. Chem. B., 104 (2000) 6353-6359.
    Hiromitsu Takaba, Akio Koyama and Shin-ichi Nakao
  5. Removal of Scale-forming Components in Hot-seawater by Nanofiltration Membranes
    Membrane, 25(4) (2000) 189-197. (in Japanese)
    Hiromitsu Takaba, Masanori Fuse, Touru Ishikawa, Shoji Kimura and Shin-ichi Nakao
  6. Homoepitaxial Growth Mechanism of ZnO(0001): Molecular-dynamics Simulations
    Phys. Rev. B, 61 (2000) 16187-16192.
    Momoji Kubo, Yasunori Oumi, Hiromitsu Takaba, Akira Miyamoto, Masahiro Kawasaki, Mamoru Yoshimoto, and Hideomi Koinuma
  7. Development of Dual Ensemble Monte Carlo Program and Its Application to the CO2/N2 Separation
    Mol. Simulation, 25 (2000) 187-196.
    Yasunori Koabayashi, Kouichi Mizukami, Yasunori Oumi, Hiromitsu Takaba, Momoji Kubo, Kazuo Teraishi, and Akira Miyamoto
  8. Tight-binding Molecular Dynamics Study of Hydrogen Molecule Inside Silicon Crystal
    Jpn. J. Appl. Phys., 39 (2000) 2744-2747.
    Hiromitsu Takaba, Akira Endou, A. Yamada, Momoji Kubo, Kazuo Teraishi, Kazutaka G. Nakamura, Kunie Ishioka, Masahiro Kittajima, and Akira Miyamoto
  9. Estimation of Gas Permeability of a Zeolite Membrane, Based on a Molecular Simulation Technique and Permeation Model
    J. Phys. Chem. B, 104 (2000) 1971-1976.
    Shigegirou Suzuki, Hiromitsu Takaba, Takeo Yamaguchi, Shin-ichi Nakao
  10. Hot Sea Water Desalination utilizing Excess Waste Energy
    Bulletin of the Society of Sea Water Science, Japan, 54 (2000) 37-44. (in Japanese)
    Hiromitsu Takaba and Shin-ichi Nakao
  11. Molecular Modeling of Adsorption and Diffusion Processes in Zeolites in Relevance to Environment Protection
    Adsorption and Its Applications in Industry and Environmental Protection, Vol II: Applications in Environmental Protection 120: 245-284, Part B (1999)
    R. Vetrivel, R. C. Deka, S. B. Waghmode, S. Sivasanker, K. Mizukami, H. Takaba, M. Kubo, A. Miyamoto
  12. Periodic boundary quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials
    Jpn. J. Appl. Phys., 38 (1999) 2603-2605.
    Yasunori Oumi, Hiromitsu Takaba, S. Salai Cheettu Ammal, Momoji Kubo, Kazuo Teraishi, Akira Miyamoto, Masahiro Kawasaki, Mamoru Yoshimoto, and Hideomi Koinuma
  13. Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface
    Jpn. J. Appl. Phys., 38 (1999) 2434-2437.
    Aruba Yamada, Akira Endou, Hiromitsu Takaba, Kazuo Teraishi, S. Salai Cheettu Ammal, Momoji Kubo, Kazutaka G. Nakamura, Masahiro Kittajima, and Akira Miyamoto
  14. Application of Integrated Computational Chemistry System to the Design of Inorganic Membranes
    Catal. Today, 50 (1999) 651-660.
    Hiromitsu Takaba, Koichi Mizukami, Yasunori Oumi, Momoji Kubo, Abhijit Chatterjee, Adil Fahmi, and Akira Miyamoto
  15. Quantum Chemical Study on the Oxidation Process of a Hydrogen Terminated Si Surface
    J. Chem. Phys., 109 (1998) 1495-1504.
    Kazuo Teraishi, Hiromitsu Takaba, Aruba Yamada, Akira Endou, Isao Gunji, Abhijit Chatterjee, Momoji Kubo, and Akira Miyamoto
  16. Chemical Vapor Deposition Process on the ZSM-5(010) Surface as Investigated by Molecualr Dynamics
    J. Phys. Chem. B, 103 (1999) 1876-1880.
    Momoji Kubo, Yasunori Oumi, Hiromitsu Takaba, Abhijit Chatterjee, and Akira Miyamoto
  17. Application of Integrated Computer Simulation Approach to Solid Surfaces and Interfaces
    Catalysis Surveys from Japan, 2 (1998) 133-153.
    Abhijit Chatterjee, Momoji Kubom Kazue Teraishi, Hiromitsu Takaba, Ysunori Oumi and Akira Miyamoto
  18. The Dynamics Study of Metallocene Catalyst Using Molecular Dynamics
    Appl. Surf. Sci., 130/132 (1998) 501-505.
    Takeshi Sato, Yasunori Oumi, Hiromitsu Takaba, Momoji Kubo, Abhijit Chatterjee, Kazuo Teraishi, Akira Miyamoto
  19. Molecular Dynamics Simulation of Enhanced Oxygen Ion diffusion in strained Yttria-stabilized Zirconia
    Appl. Phys. Lett., 73 (1998) 1502-1504.
    Ken Suzuki, Momoji Kubo, Yasunori Oumi, Ryuji Miura, Hiromitsu Takaba, Adil Fahmi, Abhijit Chatterjee, Kazuo Teraishi, and Akira Miyamoto
  20. Molecular Dynamics Simulations on Oxygen Ion diffusion in strained Yttria-stabilized Zirconia
    Appl. Surf. Sci., 130/132 (1998) 545-548.
    Ken Suzuki, Akira Endou, Ryuji Miura, Yasunori Oumi, Hiromitsu Takaba, Momoji Kubo, Adil Fahmi, Abhijit Chatterjee, and Akira Miyamoto
  21. Integrated Computational Chemistry Study for Zeolite Microporous Materials
    Research on Chemical Intermediates, 24 (1998) 169-181.
    Akira Miyamoto, Abhijit Chatterjee, Momoji Kubo, Hiromitsu Takaba, and Yasunori Oumi
  22. Permeation Dynamics of Small Molecules through Silica Membranes: Molecular Dynamics Study
    AIChE J., 44 (1998) 1335-1343.
    Hiromitsu Takaba, Koichi Mizukami, Momoji Kubo, Adil Fahmi, and Akira Miyamoto
  23. Molecular Dynamics Simulation of iso- and n-Butane Permeations through a ZSM-5 Type Silicalite Membrane
    J. Membr. Sci., 134 (1997) 127-139.
    Hiromitsu Takaba, Ryo Koshita, Koichi Mizukami, Yasunori Oumi, Nobuyasu Ito, Momoji Kubo, Adil Fahmi, and Akira Miyamoto
  24. Grand Canonical Monte Carlo Simulation of the Adsorption of CO2 on Silicalite and NaZSM-5
    Applied Surface Science, 120 (1997) 91-94.
    Akiyasu Hirotani, Koichi Mizukami, Ryuji Miura, Hiromitsu Takaba, Takeshi Miya, Adil Fahmi, Andras Stirling, Momoji Kubo, and Akira Miyamoto
  25. Permeability of Ar and He through an Inorganic Membrane: A Molecular Dynamics Study
    Applied Surface Science, 119 (1997) 330-334.
    Koichi Mizukami, Hiromitsu Takaba, Nobuyasu Ito, Momoji Kubo, Adil Fahmi, and Akira Miyamoto
  26. Atomistic Mechanism of the Adsorption of CFCs in Zeolites as Investigated by Monte Carlo Simulation
    Studies in Surface Science and Catalysis, 105 (1997) 1811-1817.
    Koichi Mizukami, Hiromitsu Takaba, Yasunori Oumi, Masahiko Katagiri, Momoji Kubo, Andras Stirling, and Akira Miyamoto
  27. Computational Studies on the Design of Synthetic Sorbents for Selective Adsorption of Molecules
    Studies in Surface Science and Catalysis, 99 (1996) 3-30.
    Rajappan Vetrivel, Hiromitsu Takaba, Masahiko Katagiri, Momoji Kubo, and Akira Miyamoto
  28. The Effect of Gas Molecule Affinities for the CO2 Separation Process from the CO2/N2 Gas Mixture Using Inorganic Membrane as Investigated by Molecular Dynamics Simulation
    J. Membr. Sci., 121 (1996) 251-259.
    Hiromitsu Takaba, Koichi Mizukami, Momoji Kubo, Andras Stirling, and Akira Miyamoto
  29. Molecular Simulation of the Desorption Process on Solid Surfaces under Vacuum and Supercritical Conditions
    Surface Science, 357/358 (1996) 703-707.
    Hiromitsu Takaba, Masahiko Katagiri, Momoji Kubo, Rajappan Vetrivel, Ewa Broclawik, and Akira Miyamoto
  30. Role of Density Fluctuations in the Solvation Structure in Supercritical Dilute Solutions: A Molecular Dynamics Study
    Fluid Phase Equilibria, 125 (1996) 1-11.
    Masahiko Katagiri, Minoru Tanaka, Hiromitsu Takaba, Akira Miyamoto, Yasuo Nozue, Osamu Terasaki, Nick Quirke, Behnam Vessal, and John M. Newsam
  31. Theoretical Studies on the Affinity of CO2 and N2 Molecules to Solid Surfaces
    Energy Conversion and Management, 36 (1995) 439-442.
    Hiromitsu Takaba, Masahiko Katagiri, Momoji Kubo, Rajappan Vetrivel, Ewa Broclawik, and Akira Miyamoto
  32. Molecular Design of Carbon Nanotubes for the Separation of Molecules
    Microporous Materials, 3 (1995) 449-455.
    Hiromitsu Takaba, Masahiko Katagiri, Momoji Kubo, Rajappan Vetrivel, and Akira Miyamoto

Awards

  1. Outstanding Poster Paper Award, “Large-Scale Electronic Structure Calculation of Eu-Doped BaMgAl10O17 - Effects of Defects on Its Luminescence Properties”, The 13th International Display Workshops
    Dec, 2006
  2. Award for the Excellent Poster, “Novel Approach to Study Metabolic Reaction using Computational Chemistry”, The 27th Anniversary International CBI Conference
    Oct, 2007
  3. Outstanding Poster Paper Award
    The Fourth East Asia Symposium on Functional Dyes and Advanced Materials
    Development and Application for Dye-Sensitized Solar Cell Simulator
    Mari Onodera, K. Ogiya, A. Suzuki, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, A. Miyamoto
    Jun, 2009
  4. Best Paper Award
    “Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDPL Zinc Phosphate-Iron Oxide Reaction”
    Surface Engineering Technical Committee of STLE
    Jun, 2009
  5. The Merk Award For Outstanding Scientific Contribution to the Display Technology
    Hiroaki Onuma, Itaru Yamashita, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto
    IMID/IDMC/ASIA DISPLAY ’10 conference committee
    Oct, 2010