Molecular transport through nano‑sized multipores of lipid vesicles:a COMSOL simulation study
European Biophysics Journal, 17 April 2025
Md. Asaduzzaman, Shahariar Emon, Md. Saif Ishtiaque, Md. Imran Hossain, Mahammad Abu Sayem Karal, Md. Masum Billah, Hiromitsu Takaba, Md. Khorshed Alam DOI:10.1007/s00249-025-01745-z
[2024]
Adsorption Structure and Selectivity of Phenols in Water-Immersed Organomontmorillonite Investigated by Molecular Simulation
Langmuir,40(2),(2025)1377-1385
Masaya Miyagawa, Keigo Tozaki, Shoma Nishimura, Hiromitsu Takaba DOI:10.1021/acs.langmuir.4c04167
Layered Silicates Exhibiting MOF-Like Gate-Opening Behaviors in Liquid-Phase Adsorptions: Experimental and Theoretical Investigations
ACS Appl. Mater. Interfaces,16(38),(2024)51046-51054
Mohamed Esmat, Hamza El-Hosainy, Masaya Miyagawa, Hiromitsu Takaba, Nao Tsunoji, Shinsuke Ishihara, Yusuke Ide DOI:10.1021/acsami.4c08845
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
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, 57(1),(2024)2323728
Hayato Higuchi, Daiki Goto, Hiromitsu Takaba DOI:10.1080/00219592.2024.2323728
[2023]
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
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
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]
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
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
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
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
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
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]
Acid-resistant thin-film composite nanofiltration membrane prepared from polyamide-polyurea and the behavior of density functional theory study
Journal of Membrane Science, 645,(2021) 120175
Hee Min Park, Mohamed Ismael, Hiromitsu Takaba, Yong Taek Lee DOI:10.1016/j.memsci.2021.120175
Inclusion of bidentate phosphine molecules in the supercage of FAU zeolite
Microporous and Mesoporous Materials,327,(2021) 111387
Kazu Okumura, Sachiko Morita, Akimichi Ohtsuki, Hiromitsu Takaba DOI:10.1016/j.micromeso.2021.111387
Selectivity enhancement by the presence of grain boundary in chabazite zeolite membranes investigated by non-equilibrium molecular dynamics
Journal of Membrane Science, 632,(2021) 119348
Fumiya Hirosawa, Masaya Miyagawa, Hiromitsu Takaba DOI:10.1016/j.memsci.2021.119348
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
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
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
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
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
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
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.
Md.Khorshed Alam, Hiromitsu Takaba DOI:10.1557/mrc.2018.44
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
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
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
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
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
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
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., (2017)237-244.
Hiromitsu Takaba,Tomoya Hisabe,Tomoaki Shimizu,Md.Khorshed Alam DOI: 10.1016/j.memsci.2016.09.019
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
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
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
Molecular Dynamics Simulations for Systematic Prediction of the CO2 Solubility of Physical Absorbents
J. Chem. Eng. Jpn., 49(1),(2016)1-5.
Ryo NAGUMO, Yukihiro MURAKI, Masaki TANIGUCHI, Haruki FURUKAWA, Shuichi IWATA, Hideki MORI and Hiromitsu TAKABA DOI: 10.1252/jcej.14we428
High pressure CO2 solubility and physical properties of tetrabutylphosphonium L-prolinate
Fluid Phase Equilibr., 420,(2015)89-96.
Takashi Makino, Mitsuhiro Kanakubo, Tatsuya Matsuki, Eiji Kamio, Hiromitsu Takaba, and Hideto Matsuyama DOI: 10.1016/j.fluid.2016.02.013
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
Effects of Water Concentration on the Free Volume of Amino Acid Ionic Liquids Investigated by Molecular Dynamics Simulations
J. Phys. Chem. B, 119(1),(2015)263-273.
Abdul Rajjak Shaikh, Eiji Kamio, Hiromitsu Takaba, and Hideto Matsuyama DOI: 10.1021/jp5095239
Novel Reddish Yellow-emitting Ce3+-Doped Ba3Sc4O9 Phosphors for Blue-light-based White LEDs
Chemistry Letters, 43(6) (2014) 828-830.
Takuya Hasegawa,Sun Woog Kim,Tadashi Ishigaki,Kazuyoshi Uematsu,Hiromitsu Takaba,Kenji Toda,Mineo Sato
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Accelerated computation of extremely ‘slow’ molecular diffusivity in nanopores
Chemical Physics Letters 458 (2008) 281?284.
Ryo Nagumo, Hiromitsu Takaba, Shin-ichi Nakao
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
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.
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Molecular Simulation of Pressure-driven Fluid Flow in Nanoporous Membranes
J. Chem. Phys., 127 (2007) 054073.
Hiromitsu Takaba, Yasushi Onumata and Shin-ichi Nakao
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Modeling of Methane Permeation through a Defect Region in Zeolite Membranes
Desalination, 192 (2006) 82-90.
Hiromitsu Takaba, Atsushi Yamamoto and Shin-ichi Nakao
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
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
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
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
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
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
Alcohol Polymerization using Electron Emission
Appl. Surf. Sci., 227 (2004) 215-218.
Hiroshi Matsuura, Tamio Tanikawa, Hiromitsu Takaba, and Yutaka Fujiwara
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
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
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
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
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
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
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
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
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
Rejection Properties of Silica Nanoparticles from Ultrafiltration Membranes
Korean Membr. J., 5 (2003) 54-60.
Hiromitsu Takaba, Yoshiaki Ito and Shin-ichi Nakao
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
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
Separation of Isomeric Xylenes using Cyclodextrin-Modified Ceramic Membranes
Ind. Eng. Chem. Res., 42 (2003) 1243-1252.
Hiromitsu Takaba and J. Doug Way
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
Molecular Dynamics Calculations of CO2N2 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Finding New Eu2+ Doped Phosphors for Light-Emitting Diodes by Computational Chemistry
IDW'13 The 20th International Display Workshops Final Program,December (2013)691-694.
Hiromitsu Takaba, Ryota Matsui
「統合化計算化学手法による燃料電池材料設計 第6回:三次元多孔質シミュレータに基づくマルチスケール計算化学への展開」
燃料電池、6 (2006) 151-154.
古山通久、服部達哉、坪井秀行、畠山 望、遠藤 明、高羽洋充、久保百司、Carlos A. Del Carpio、宮本明
「統合化計算化学手法による燃料電池材料設計 第5回:SCF-Tight-Bindig量子分子動力学法に基づく電気伝導特性・熱伝導特性の定量予測の基礎と応用」
燃料電池、6 (2006) 114-118.
古山通久、坪井秀行、遠藤 明、高羽洋充、久保百司、Carlos A. Del Carpio、宮本明
「ラボレベル・研究初期で必要となる発光素子、発光デバイス開発のための基礎技術・装置・測定、評価法」
遠藤 明、鈴木 愛、古山通久、坪井秀行、畠山 望、高羽洋充、久保百司、Carlos A. Del Carpio、宮本 明(分担執筆)
第9章 (2008) 3月
株式会社情報機構
「メタン高度科学変換技術集成」
久保百司、服部達哉、鈴木 愛、古山通久、坪井秀行、畠山 望、遠藤 明、高羽洋充、 Carlos A. Del Carpio、宮本 明(分担執筆)
第5章3「メタン活性化とその有効利用に関するコンビナトリアルマルチフィジックス・マルチスケール計算化学」 (2008) 1月
シーエムシー出版
「表面分析技術選書 計算シミュレーションと分析データ解析」
高羽洋充 (分担執筆)
丸善株式会社 pp. 3 - 20 (2008)
「化学工学における分子シミュレーションの活用 -基礎と応用-」
第5章「触媒工学への応用」
古山通久, 坪井秀行, 畠山 望, 遠藤 明, 高羽洋充, 久保百司, Carlos A. Del Carpio, 宮本 明(分担執筆)
分離技術シリーズ8、分離技術会 pp. 115 ? 131 (2006)
「化学工学における分子シミュレーションの活用 -基礎と応用-」
第4章「膜分離への応用」
高羽洋充(分担執筆)
分離技術シリーズ8、分離技術会 pp. 99-114 (2006)
「膜学実験法 人口膜編」
高羽洋充 (分担執筆)他26名
CD出版、日本膜学会 pp. 311 - 329 (2006)
「Computational Modeling and Simulation Materials PART B」
“Application of Computer Simulation Technique to the Diffusion and Separation Processes in Membranes”
Hiromitsu Takaba (Edited by P. Vincenzini and A. Lami)
TECHINA GROUP, Faenza, pp.185-194 (2004)
Invited lecture "Computational approach to adsorption property and nanostructure in organically-modified 2D interlayer", International Chemical Engineering Symposia 2025, 13 March 2025,Tokyo University of Science
Masaya Miyagawa, Hiromitsu Takaba
Keynote Speaker "Deep Learning Generative Model for Design of High-Efficient Membranes", The 14th Conference of Aseanian Membrane Society(AMS14), 23-26 July 2024, Nanjing, China
Keynote Speaker "Advancing Water Treatment
Membranes through Molecular Simulation and Machine Learning", International Conference on Sustainable Technologies for Water and Wastewater Treatment(Technoscape2023), 14-16 December 2023, India
Plenary talk "Molecular modelling of transport phenomena on membranes", INDO-JAPAN Training Program on Research Collaboration, 12 December 2023, India
Invited Speaker "Advancing Design of Water Treatment Membranes through Molecular Simulation and Machine learning", Physics of Membrane Processes PMP 6th, 13-16 November 2023, Saudi Arabia
Keynote "Inverse Design of High-Performance Membranes using Deep Learning Generative Model",13th International Congress on Membranes and Membrane Processes,10 Jul.2023, Makuhari Messe
Invited Speaker "Molecular Modeling of Anti-fouling Properties of Polymer Membrane Surface", International Conference on Materials Science and Engineering(Materials Oceania), 5 Dec 2022, Gold Coast, Australia
Hiromitsu Takaba
Invited Lecture "Structure modeling of Zeolite membranes for high efficient CO2 separation", International Chemical Engineering Symposia 2022 (IChES2022), 16 March 2022,Kobe University(Online)
Invited Lecture "Modeling of Emission Properties of Structural Distortion Induced Substituted Halide Perovskites", The 13th Pacific Rim Conference of Ceramic Societies (PACRIM13), 31 October 2019, Okinawa
Invited Lecture "Molecular simulation on adsorption behavior of polymethacrylate (PMA) on metal surface", The 13th Pacific Rim Conference of Ceramic Societies (PACRIM13), 31 October 2019, Okinawa
Invited Lecture "Molecular modeling of stability and emission properties of halide perovskites", Materials Oceania 2019, 17 September 2019, Melbourne Australia
Invited Lecture "Novel Concept of Molecular Orientation Control for Design of High Water Permeable Membranes", The 10th Conference of Aseanian Membrane Society(AMS10), 28 July 2016, Nara
Invited Speaker "Computational Chemistry Integrated with Informatics for Design of Functional Materials Chemistryl", International Conference on Pure and Applied Chemistry, 18 July 2016, Mauritius
Invited Speaker "Modeling of materials for batteries from atomistic level" , Nanocluster Synthesis,Characterization & Applications, 16-19 May 2016,OIST Conference Center Okinawa,Japan
Invited talk "Relationship of Local Structure to Emission Properties: Computational Chemistry Integrated Informatics Approach", Phosphor Safari 2015 (International Symposium on
Phosphor Materials 2015 in Niigata), 28 July 2015, MEDIASHIP, Niigata, Japan, H. Takaba, R. Matsui, T. Aoki
Invited Speaker "Materials Informatics on Development of Novel Phosphors for White LED", MSNEEA 2015:Mini Symposium on Nanocatalysis for Energy and Environmental
Applications,10 -12 February 2015, OIST Main Campus, Okinawa, Japan
Invited Speaker "Finding New Eu2+ Doped Phosphors for Light-Emitting Diodes by Computational Chemistry", IDW'13 The 20th International Display Workshops, 平成25年12月5日、札幌コンベンションセンター
Invited Speaker "Chemoinformatics on Emission Properties of Eu2+-doped Phosphors", The Phosphor Safari 2012 in Taiwan, November 15, 2012, Hsinchu, Taiwan
Invited Speaker "Theoretical Assessment of Protein Adhesion Properties of Biomaterial Polymers", International Conference on Emerging Advanced Nanomaterials (ICEAN), November 23, 2012, Brisbane, Austraria
Invited Speaker "Relationship Between Emission Property of Eu2+-Doped Phosphors and their Crystal Structures Investigated by Computational Chemistry", The Phosphor Safari (International Symposium for Phosphor Materials 2011 in Niigata), November 22, 2011, Niigata, Japan
Invited Talk“Novel Atomic-scale Modeling Technique for Protein Fouling in Water Purification Membranes", The International Conference on Membranes: Environmental and Biological Applications,
Kottayam, India, 18 September, 2011
Invited Talk“Meso/Macro Scale Modeling of Lithium-Air Battery", 18th International Conference on Solid State Ionics, Warsaw, Poland, 6 July, 2011
Invited Lecture“Frontier of Multi-Level Computational Chemistry in Catalysis"
20th National Symposium on Catalysis for Energy Conversion and Conservation of Environment, Madras, India, 22 December, 2010
第103回触媒討論会注目発表、「ナノ細孔構造解析を目的とした陽電子消滅法シミュレーション」、高羽洋充・鈴木愛・SAHNOUN, Riadh・古山通久・坪井秀行・畠山望・遠藤明・DEL CARPIO, Carlos A.・久保百司・宮本明
Invited speaker“Experiment Integrated Multiscale Computational Chemistry for Theoretical Design of Functional Polymers”, Tohoku-INSA Workshop on Advanced Process and Characterization of Polymer Structure and its Relevance to Functional and Structural Properties of Polymer, Tohoku University, Sendai, Japan, 28 October , 2009.
Invited lecture“Experiment Integrated Multi-level Combinatorial Computational Chemistry for Design of Functional Materials”, IUPAC 5th International Symposium on Novel Materials and their Synthesis (NMS-V) & 19th International Symposium on Fine Chemistry and Functional Polymers (FCFP-XIX), Shanghai, 18-22 October, 2009.
Invited speaker“Ultra accelerated molecular dynamics study on electronic structure and luminous efficacy of PDP protecting layer”, IMID/IDMC/ASIA DISPLAY 2009, Ilsan, Korea, 12-16 October, 2009.
Invited speaker “Theoretical Design of PDP Protecting Layer based on Ultra-accelerated Quantum Chemical Molecular Dynamics”、Korea-Japan PDP Forum 2008、Soul, Korea, October 18th to 19th, 2008.
Invited speaker "Trans-disciplinary Approach to Molecular Modeling and Experiment in PDP Materials”, IMID/IDMC/ASIA DISPLAY 2008, Ilsan, Korea, October 13th to 17th, 2008.
Keynote presentation “Design of Novel Zeolite Membrane Structure for high efficient CO2/N2 Separation using Combinatorial Simulation Technique”,
H. Takaba, Y. Ohta and S. Nakao, 9th International Conference on Inorganic Membranes, June 25-29, 2006, Lillehammer, Norway.
Invited lecture, H. Takaba, The 3rd International Conference of “Computational Modeling and Simulation Materials”, Acireale, Sicily, Italy, May 30-June 4, 2004.
"Important Structural Features to Enhance Na-Ionic Conductivity in Single-Ion-Conducting Polymer Electrolytes",Pacific Rim Meeting on Electrochemical and Solid State Science (PRiME2024), 9 Oct.2024, Honolulu,USA
Yuta Kagawa, Masaya Miyagawa, Hiromitsu Takaba
"Exploration of Novel Crystal Structures of Narrow Band Phosphors By Deep Learning Generative Model",Pacific Rim Meeting on Electrochemical and Solid State Science (PRiME2024), 8 Oct.2024, Honolulu,USA
Masaya Abe, Hiromitsu Takaba
"Molecular modeling of MOS2 contained polymer membranes for organic solvent separations", The 14th Conference of Aseanian Membrane Society (AMS14), 25 Jul.2024, Nanjing, China
Ryo Arii, Masaya Miyagawa, Hiromitsu Takaba
"Exploring the High-Efficient Zeolite Structure for CO2 Separation Membranes by Machine Learning and Molecular Simulations", International Symposium on Zeolites and Microporous Crystals 2024 (ZMPC2024), 22 Jul.2024, Osaka
Hiromitsu Takaba, Kazuki Morisaki, Hayato Kawata, Masaya Miyagawa
"Water penetration to skin layer of RO membranes by mesoscale simulation",The 12th International Conference on Separation Science and Technology (ICSST23),17 Nov.2023, Okinawa
Ren Takasugi, Masaya Miyagawa, Hiromitsu Takaba
"Organocation dependency of adsorption site in organoclay revealed by molecular simulation",The 12th International Conference on Separation Science and Technology (ICSST23),17 Nov.2023, Okinawa
Masaya Miyagawa, Kiwako Oshiro, Keigo Tozaki, Hiromitsu Takaba
"Computational chemistry study on the diffusion of sodium ions in boron oxide materials for solid-state electrolytes in batteries",The 12th International Conference on Separation Science and Technology (ICSST23),16 Nov.2023, Okinawa
Sid Ahmed Hammoudi, Masaya Miyagawa, Hiromitsu Takaba
"Control of grain boundary in zeolite membranes for high efficient CO2 separation: A molecular dynamics simulation study",13th International Congress on Membranes and Membrane Processes,12 Jul.2023, Makuhari Messe
Fumiya Hirosawa, Masaya Miyagawa, Hiromitsu Takaba
"Molecular dynamics study on water distribution and mobility in hydrated RO membranes",13th International Congress on Membranes and Membrane Processes,12 Jul.2023, Makuhari Messe
Yuto Ozeki, Hayato Higuchi, Masaya Miyagawa, Hiromitsu Takaba
"Mesoscale structural analysis of water in RO membranes by dissipative particle dynamics",13th International Congress on Membranes and Membrane Processes,11 Jul.2023, Makuhari Messe
Ren Takasugi, Masaya Miyagawa, Hiromitsu Takaba
"Novel Anti-fouling Polymer Structures Suggested by Machine Learning",13th International Congress on Membranes and Membrane Processes,11 Jul.2023, Makuhari Messe
Akane Suda, Takumi Matsumoto, Hayato Shobuke, Fumiya Hirosawa, Masaya Miyagawa, Motoyasu Kobayashi, Hiromitsu Takaba
"Molecular simulations of three component mixed matrix membranes for CO2 separation applications: design and microstructure description",13th International Congress on Membranes and Membrane Processes,11 Jul.2023, Makuhari Messe
Paloma Ortiz-Albo, Luis Cunha-Silva, Hiromitsu Takaba, Joao Crespo, Luisa Neves, Izumi Kumakiri
"Development of advanced restoration method with chemical agent for the degraded RO membranes by molecular dynamics simulation and experiment",13th International Congress on Membranes and Membrane Processes,10 Jul.2023, Makuhari Messe
Yoshiaki Iro , Ryo Kamito, Sho Yokogawa, Takayoshi Hori, Hiromitsu Takaba
"Differences of Hydration Water Amount Bound to Phosphobetaine, Sulfobetaine, and Carboxybetaine-type Polymers"、第72回高分子学会年次大会、令和5年5月24~26日、Gメッセ群馬
Shohei Shiomoto, Kaito Inoue, Hayato Higuchi, Shin-nosuke Nishimura, Hiromitsu Takaba, Motoyasu Kobayashi, Masaru Tanaka
"Computational chemistry study on ionic conductivity of Boron Oxide materials as a possible electrolyte for solid-state batteries"、電気化学会第90回大会、令和5年3月27~29日、東北工業大学
Hammoudi S.A.,宮川 雅矢、高羽 洋充
"Inverse Design of Polymer Membrane Structure for CO2 Separation using Junction Tree Variational Autoencoder", International Conference on Materials Science and Engineering(Materials Oceania), 6 Dec 2022, Gold Coast, Australia
Takumi Matsumoto, Masaya Miyagawa, Hiromitsu Takaba
"Investigation of CO2 permeation mechanism on mixed matrix membrane using non-equilibrium molecular dynamics simulation", International Conference on Materials Science and Engineering(Materials Oceania), 5 Dec 2022, Gold Coast, Australia
Fumiya Hirosawa, Kyohei Watanabe, Masaya Miyagawa, Hiromitsu Takaba
「Evaluation of boron oxide crystal and amorphous structures as a possible solid-state electrolyte for batteries」、IFAEE2022、令和4年11月12日、工学院大学
Hammoudi Sid Ahmed, Masaya Miyagawa, Hiromitsu Takaba
"Prediction of adsorption amount of aromatic compounds in organoclay by machine learning",International Clay Conferences 2022 (ICC2022), 25 Jul 2022, Istanbule Turkey(Online)
Hayato Shobuke, Takumi Matsumoto, Masaya Miyagawa, Hiromitsu Takaba
"Interlayer structure of organoclay saturated with water by molecular dynamics simulation",International Clay Conferences 2022 (ICC2022), 25 Jul 2022, Istanbule Turkey(Online)
Shoma Nishimura, Fumiya Hirosawa, Masaya Miyagawa, Hiromitsu Takaba
"Effective utilization of montmorillonite surface for adsorption of aromatic compounds revealed by molecular dynamics simulation",International Clay Conferences 2022 (ICC2022), 25 Jul 2022, Istanbule Turkey(Online)
Masaya Miyagawa, Fumiya Hirosawa, Hiromitsu Takaba
"A new concept for preventing the selectivity decrease of Chabazite membranes in high-pressure CO2 separation",The 13th Conference of the Aseanian Membrane Society (AMS13), 4-6 Jul 2022, Singapore(Online)
Fumiya Hirosawa, Masaya Miyagawa, Hiromitsu Takaba
"High Flux Surface-Modified FAU Membranes for Organic Solvent Reverse Osmosis
",The 13th Conference of the Aseanian Membrane Society (AMS13), 4-6 Jul 2022, Singapore(Online)
Hayato Higuchi, Masaya Miyagawa, Hiromitsu Takaba
"Atomistic Understanding of Water Molecules inside Reverse Osmosis Membranes",The 13th Conference of the Aseanian Membrane Society (AMS13), 4-6 Jul 2022, Singapore(Online)
Yuto Ozeki,Fumiya Hirosawa, Hayato Higuchi, Masaya Miyagawa, Hiromitsu Takaba
"Computational chemistry study for separation characteristics on zeolite membrane considering microstructure of grain boundaries",The 16th International Conference on Inorganic Membranes(ICIM16), 28 Jun 2022, Online
Fumiya Hirosawa, Hiromitsu Takaba
"Molecular Design of High Flux Surface-Modified Zeolite Membranes turned for Organic Solvent Separation",The 16th International Conference on Inorganic Membranes(ICIM16), 28 Jun 2022, Online
Hayato Higuchi, Takehiro Fujishima, Aina Negishi, Hiromitsu Takaba
"Molecular modelling of pressure dependency of CO2 permeance through CHA type zeolite membranes with grain boundary region",Pacifichem2021, 20 Dec 2021, Online
Fumiya Hirosawa, Masaya Miyagawa, Hiromitsu Takaba
"Non-Equilibrium molecular dynamics study on cation separation through positively charged nanofiltration membranes",Pacifichem2021, 20 Dec 2021, Online
Hayato Higuchi, Fumiya Hirosawa, Masaya Miyagawa, Hiromitsu Takaba
"Intercalation-induced swelling mechanisms of 2D-organoclay revealed by molecular dynamics simulation",MRS2021 Fall Meeting & Exhibit, 8 Dec 2021, Online
Masaya Miyagawa, Hiromitsu Takaba
"Estimation of Emission Properties of 2D Halide Perovskites using DFT and machine learning",MRS2021 Fall Meeting & Exhibit, 7 Dec 2021, Online
Hiromitsu Takaba, Kouta Miura, Kouga Suzuki, Masaya Miyagawa
"Separation mechanism of carbon dioxide through CHA membrane under high pressure",International Symposium on Advanced Technology(ISAT), 23 Nov 2021, Kogakuin University(Online)
Fumiya Hirosawa, Masaya Miyagawa, Hiromitsu Takaba
"Accurate Estimation of Salt Rejection of Reverse Osmosis Membranes using Novel Non-equilibrium Molecular Dynamics method",International Congress on Membranes & Membrane Processes 2020, 8 Dec 2020, Online
Hayato Higuchi,Hiromitsu Takaba
"Molecular Dynamics Study on Water Dynamics between Protein and Polymer Membranes",International Congress on Membranes & Membrane Processes 2020, 8 Dec 2020, Online
Toshiki Okamoto,Takashi Kusachi,Yoshitomo Nakata,Satoshi Ishida,Hiromitsu Takaba
"Simulation study of CO2 separation with ionic liquid-MOF composite-mixed matrix membranes",International Chemical Engineering Symposia 2020, 17 Mar 2020, Kansai University
Ortiz-Albo P., Esteves I., Cunha e Silva L., Hiromitsu Takaba, Crespo J., Kumakiri I., Neves L.
"Selective CO2 separation from biogas and flue gas with ionic liquid MOF mixed matrix membranes",International Chemical Engineering Symposia 2020, 16 Mar 2020, Kansai University
Ortiz-Albo P., Esteves I., Cunha e Silva L., Hiromitsu Takaba, Crespo J., Kumakiri I.
"Development of Novel Scheme for Molecular Modeling of Membrane Separation with Multi-Component Feed Solution",2019MRS Fall Meeting & Exhibit,04 Dec 2019, Boston,Massachusetts
Hayato Higuchi, Hiromitsu Takaba
"Design of enhanced CO2 selective inorganic membranes",2019MRS Fall Meeting & Exhibit,04 Dec 2019, Boston,Massachusetts
Fumiya Hirosawa, Hiromitsu Takaba
"Effect of grain boundary region of CHA zeolite membranes on gas selectivity investigated by Non-equilibrium molecular dynamics",18th Asian Pacific Confederation of Chemical Engineering Congress (APCChE 2019),24 Sep 2019, Sapporo Convention Center, Japan
Fumiya Hirosawa, Hiromitsu Takaba
"Development of novel molecular dynamics technique for nanofiltration with multi-component feed solution",18th Asian Pacific Confederation of Chemical Engineering Congress (APCChE 2019),24 Sep 2019, Sapporo Convention Center, Japan
Hayato Higuchi, Hiromitsu Takaba
"Development of a novel molecular dynamics method for modeling of friction behavior between solid surfaces",18th Asian Pacific Confederation of Chemical Engineering Congress (APCChE 2019),24 Sep 2019, Sapporo Convention Center, Japan
Takuya Hiramoto, Hiromitsu Takaba
"Optimizing Electrolyte Physiochemical Properties toward Stable Aqueous Zinc Ion Battery",The 2nd Symposium for Collaborative Research on Energy Science and Technology,5 July 2019,Kogakuin Fujiyoshida Seminar House, Japan
Ting Xiong, Hayato Higuchi, Hiromitsu Takaba, Jun Min Xue
"Electronic structure of Nickel-rich cathodes materials LiNi0.8Mn0.1Co0.1O2 of lithium-ion batteries based on first-principles density functional theory",The 2nd Symposium for Collaborative Research on Energy Science and Technology,5 July 2019,Kogakuin Fujiyoshida Seminar House, Japan
Dong Xinyu, Fumiya Hirosawa, Lu Li,Hiromitsu Takaba
"Deep Learning to Identify Original Molecule from Mass Spectrometry",The 2nd Symposium for Collaborative Research on Energy Science and Technology,5 July 2019,Kogakuin Fujiyoshida Seminar House, Japan
Takashi Kusachi, Hiromitsu Takaba
"Investigation of Effect of Grain Boundary on Zeolite Membrane for Separation Characteristics of Multicomponent Gas by Molecular Simulation",AMS12,4 July 2019,Jeju Korea
Fumiya Hirosawa, Hiromitsu Takaba
"Separation of Waste Solvent Containing Organic Solution for Co2 Reduction Processes Investigated by Molecular Modeling",AMS12,4 July 2019,Jeju Korea
Hayato Higuchi,Aina Negishi,Hiromitsu Takaba
"Separation of Waste Solvent Containing Oganic Solution for CO2 Reducation Processes Investigated By Molecular Modeling",4th SAJU Forum Conference,23 May 2019,South Africa
Hayato Higuchi,Aina Negishi,Fumiya Hirosawa,Hiromitsu Takaba
"Research on Environmental Chemistry:Membrane Technology",4th SAJU Forum Conference,23 May 2019,South Africa
Hiromitsu Takaba,Hayato Higuchi
"Functional Materials Design using Machine-Learning and Computational
Chemistry ", The 1st Symposium for Collaborative Research on Energy Science and Technology, 10 Jan 2019, ,Singapore
Hiromitsu Takaba
"Explorer of Better ORR Catalyst for Lithium Air Battery by Materials Informatics Approach ", 2018 MRS FALL MEETING & EXHIBIT, 29 Nov 2018, Boston,USA
Masahiro Soeno, Hiromitsu Takaba
"Machine Leaning Induction of Parameters in Numerical Models of Capacity-Voltage Curve in Lithium-Ion Batteries ", 2018 MRS FALL MEETING & EXHIBIT, 28 Nov 2018, Boston, USA
Takuya Hiramoto, Masahiro Soeno, Misato Nakamura, Takashi Kusachi, Hiromitsu Takaba
"Thorerical investigation of water-registant halide provskites ", 2018 MRS FALL MEETING & EXHIBIT, 26 Nov 2018, Boston, USA
Hiromitsu Takaba Tatsuya Hongo, Junna Takahashi
"Molecular Modeling of Forward Osmotic Membrane ", The 11th Conference of the Aseanian Membrane Society,AMS11, 5 July 2018,Brisbane,QLD,Australia
Hayato Higuchi , Hiromitsu Takaba
"Effect of presence of hydrocarbons for natural gas purification using zeolite membranes investigated by molecular simulation ", The 11th Conference of the Aseanian Membrane Society,AMS11, 4 July 2018,Brisbane,QLD,Australia
Fumiya Hirosawa , Hiromitsu Takaba
"Theoretical Design of Cathode Electrode Catalyst in Lithium Air Cell",
ISAT 16th, 2 November 2017, Kogakuin University
Masahiro Soeno , Hiromitsu Takaba
"AI Induction of Unknown Parameters in Numerical Analysis of Li-air battery Performance",
ISAT 16th, 2 November 2017, Kogakuin University
Misato Nakamura ,Masahiro Soeno , Hiromitsu Takaba
"Molecular Simulation of Forward / Reverse Osmosis Processes Across Membranes ",
ISAT 16th, 2 November 2017, Kogakuin University
Hayato Higuchi , Hiromitsu Takaba
"Multicomponent gas permeation model for hydrocarbon separation using MFI zeolite membrane ",
ISAT 16th, 2 November 2017, Kogakuin University
Fumiya Hirosawa , Hiromitsu Takaba
"Theoretical prediction of high water permeable membrane consists of supramolecular ",
ICM2017, 2 October 2017, Kerala India
Hayato Higuchi , Hiromitsu Takaba
"Meterials Informatics of Oxide Metal Membranes for Oxygen Reduction Reaction",
ICM2017, 2 October 2017, Kerala India
Masahiro Soeno , Shoma Nisikata, Hiromitsu Takaba
"Evaluation of water permeability of novel supramolecule membrane by non-equilibrium molecular dynamics",
2017 International Congress on Membranes and Membrane Processes, 1 August 2017, San Francisco, USA
Hayato Higuchi , Hiromitsu Takaba
"Novel permeation mechanism in water permeable membranes investigated by non-equilibrium molecular simulation",
2017 International Congress on Membranes and Membrane Processes, 1 August 2017, San Francisco, USA
Hiromitsu Takaba , Hayato Higuchi , Taiki Goto ,Shunnosuke Kobayashi
"Molecular Modeling of Reverse Osmosis using Zeolite Membranes for Separation of Hydrocarbon Mixture",
2017 International Congress on Membranes and Membrane Processes, 1 August 2017, San Francisco, USA
Hiromitsu Takaba , Hirotsugu Ishihara
"Influence of Cathode Surface Structure on Decomposition Behavior of Li2O2 and Li2CO3 in Lithium Air Battery Investigated By First Principles Molecular Dynamics ",
231st ECS Meeting , 30 May 2017, New Orleans, USA
Masahiro Soeno , Hiromitsu Takaba
"Molecular Dynamics Simulation for Effect of the Amino-group Densities of Functionalized Ionic Liquids for CO2 Capture ",
ASCON-IEEChE 2016 , 16 November 2016, Yokohama,Japan
Shaikh Abdul Rajjak,Eiji Kamio,Hiromitsu Takaba,and Hideto Matsuyama
"Strucuture of Cu doped high-silica glass giving intense emission ",
CerSJ-GOMD Joint Symposium on Glass Science and Technologies, 15 November 2016, Kyoto,Japan
Tomoko Akai, M. Murakami, S. Matsumoto, Masaru Yamashita,R Muto, and H. Takaba
"Molecular Simulation of Decomposition of Li2O2 and Li2O3 during Charging Process of Li-O2 Battery ",
PACIFIC RIM MEETING ON ELECTROCHEMICAL AND SOLID-STATE SCIENCE 2016 (PRiME 2016), 5 October 2016, Honolulu,Hawaii
Hiromitsu Takaba , Masahiro Soeno , Shojiro Iso , Md. Khorshed Alam
"Molecular Modeling of Energy Barrier of Li Ion Transport from Negative to Positive Electrodes",
PACIFIC RIM MEETING ON ELECTROCHEMICAL AND SOLID-STATE SCIENCE 2016 (PRiME 2016), 5 October 2016, Honolulu,Hawaii
Shuhei Saito , Md. Khorshed Alam , Hiromitsu Takaba
"Assignment of Terahertz Vibrational Mode in Sucrose Powder by Comparing with Single-crystalline and Computational Spectra",
41st International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THZ 2016),25-26 September 2016,COPENHAGEN,DENMARK
Takeru Ohashi, Katsumi Takahashi, Hiroshi Sato, Hiromitsu Takaba
"Design of High Water Permeable Membrane by Orientation Control Concept",
The 2016 World Congress on Advances in Civil, Environmental, and Materials Research (ACEM16), 29 August 2016,International Convention Center Jeju,
Hiromitsu Takaba, Taiki Goto, Shunnosuke Kobayashi
"Structure and Dynamics of Water Molecules on Anti-Fouling Membranes Investigated by Molecular Dynamics ",
The 10th Conference of Aseanian Membrane Society(AMS10), 27 July 2016, Nara,Japan
Kyoya Shiraishi,Seiji Nakajima,Md.Khorshed Alam, Hiromitsu Takaba
"Modeling of OH-Diffusion in The Quaternized Quanternized Multiblock Copoly (Arylene Ether)Anion Exchange Membrane ",
The 10th Conference of Aseanian Membrane Society(AMS10), 27 July 2016, Nara,Japan
Md.Khorshed Alam , Tomoya Hisabe , Hiromitsu Takaba
"Molecular modeling of electrochemical reaction of lithium oxides during charging Li-O2 battery ",
Nanocluster Synthesis,Characterization & Applications, 16-19 May 2016,OIST Conference Center Okinawa,Japan ,
Masahiro Soeno ,Hiromitsu Takaba
"Effect of surface composition of Pt2Ru3 nanoparticle on CO adsorption investigated by the material informatics integrated computational chemistry",
Nanocluster Synthesis,Characterization & Applications, 16-19 May 2016,OIST Conference Center Okinawa,Japan ,
Shuhei Saito, Hiromitsu Takaba
「材料インフォマティクスによる固体高分子形燃料電池アノード触媒劣化構造の解明」、化学工学会第81年会、平成28年3月14日、関西大学
齋藤 周平、Md. Alam Khorshed、高羽 洋充
"Multi-Scale Modeling of Degradation of Pt-Ru Alloy Particles for Anode Catalyst in PEFC Fuel Cell"
World Engineering Conference and Convention 2015, Dec 1,2015, Kyoto, Md. Khorshed Alam, Shyuhei Saito, Hiromitsu Takaba
"Modeling of Li2O2 Deposition on Carbon Surface with Consideration of Solvation Effect of Triglyme"
MRS Fall Meeting 2015, Dec 3,2015, Boston, USA, Wataru Yamamoto, Hiromitsu Takaba
"Stability of Pt2Ru3 Anode Catalysts against CO in Fuel Cell by the Novel Materials Informatics Method"
MRS Fall Meeting 2015, Dec 1,2015, Boston, USA, Shuhei Saito, Md. Khorshed Alam, Hiromitsu Takaba
"Multi-Scale Modeling of Lithium-Air Batteries"
The 14th International Symposium on Advanced Technology (ISAT-14), Nov 2,2015, Tokyo, Hiromitsu Takaba, Wataru Yamamoto
"CO2 absorption and physical properties of tetrabutylphosphonium prolinate"
The 7th international symposium on "Molecular Thermodynamics and Molecular Simulation (MTMS’15)", August 6,2015, Fukuoka, Japan, Takashi Makino, Mitsuhiro Kanakubo, Shohei Kasahara, Eiji Kamio, Hiromitsu Takaba, Hideto Matsuyama
"Multi-Scale Modeling of Degradation of Pt-Ru Alloy Particles for Anode Catalyst in PEFC Fuel Cell"
17th Topical Meeting of the International Society of Electrochemistry, Jun 1,2015, Saint Malo, France, Md. Khorshed Alam, Hiromitsu Takaba
"Analytical Study of Polarization Curve of Li-Air Battery based on Novel Products Deposition Model Suggested by First-principles Molecular Dynamics Simulations"
17th Topical Meeting of the International Society of Electrochemistry, Jun 1,2015, Saint Malo, France, Wataru Yamamoto, Hiromitsu Takaba
"Prediction of Sugar Structure from MALDI Spectra Based on Informatics and Quantum Chemical Calculation"
The 21st International SPACC Symposium, November 2,2014, Kogakuin University, Takaaki Ishidou, Yuuki Hayabusa, Hiromitsu Takaba
"Theoretical Screening of Host Structure for Yellow and Red Luminescece Phosphors"
The 21st International SPACC Symposium, November 2,2014, Kogakuin University,Tomoya Aoki, Hiromitsu Takaba
"First-Principles Calculations of Discharge Precipitates in Li-air Battery Cathode"
The 21st International SPACC Symposium, November 2,2014, Kogakuin University, Wataru Yamamoto, Hiromitsu Takaba, Md.Khorshed Alam
"Density Functional Theory Study of OH and CO Adsorption on the Pt2Ru3 Surface"
The 21st International SPACC Symposium, November 2,2014, Kogakuin University, Md.Khorshed Alam, Hiromitsu Takaba
"Origin of Diffusivity Change of Ionic Liquids by CO2 sorpotion in CO2 Separation Membranes"
10th International Conference on Separation Science and Technology(ICSST 14), October 31, 2014, Nara, Japan, Hiromitsu Takaba, Hiroshi Setogawa, Md.Khorshed Alam
“Density Functional Theory Study of OH and CO Adsorption on the Pt2Ru3 Surface”
The 226th Electrochemical Society(226th ECS Meeting), October 8,2014, Cancun, Mexico, Md.Khorshed Alam, Hiromitsu Takaba
"Molecular level understanding of polysaccharides fouling on NF/RO membranes"
The 10th International Congress on Membranes and Membrane Processes (ICOM2014), July24, 2014, Suzhou, China
"Stability and Degradation of Pt-Ru Alloy for Anode Catalyst Against CO in PEFC Fuel Cell using Multi-Scale Simulation"
The Seventh Tokyo Conference on Advanced Catalytic Science and Technology(TOCAT7),June 2,2014, Kyoto,Japan,Md.Khorshed Alam,Hiromitsu Takaba
"Dynamics of Deposited Li2O2 Clusters on Cathode Surface in Li-O2 Battery Investigated By First-Principles Molecular Dynamics"
The 225th Electrochemical Society(225th ECS Meeting), May 14, 2014, Florida,The United States of America, Wataru Yamamoto, Md.Khorshed Alam, Hiromitsu Takaba
"Modeling of Transport Mechanism of OH- in Electrolyte of Alkaline Fuel Cell"
The 225th Electrochemical Society(225th ECS Meeting), May 14, 2014, Florida, The United States of America, Nobuyuki Shimizu, Hiromitsu Takaba
"Theoretical Screening of Novel Host Oxide Materials Suitable for Eu2+ Doped Yellow and Red Luminescence Phosphor"
The 225th Electrochemical Society(225th ECS Meeting), May 13,2014, Florida,The United States of America,Ryota Matsui,Hiromitsu Takaba
"Stability of Pt-Ru Alloy for Anode Catalyst in PEFC Fuel Cell: A Density Functional Theory Study"
The 225th Electrochemical Society(225th ECS Meeting), May 12, 2014, Florida,The United States of America, Md.Khorshed Alam, Hiromitsu Takaba
"Prediction of Membrane Fouling Properties Using Molecular Modeling Techniques"
The 8th Conference of Aseanian Membrane Society(AMS 8),July 16,2013, Xi’an,China
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
(2010年10月)
Best Paper Award
“Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDPL Zinc Phosphate-Iron Oxide Reaction”
Surface Engineering Technical Committee of STLE
(2009年6月)
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
(2009年6月4日)
Award for the Excellent Poster, “Novel Approach to Study Metabolic Reaction using Computational Chemistry”, The 27th Anniversary International CBI Conference (2007年10月5日)
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 (2006年12月8日)
Presentation Award(Sid Ahmed Hammoudi), The 12th International Conference on Separation Science and Technology(ICSST23), 16 November 2023, Okinawa
"Computational chemistry study on the diffusion of sodium ions in boron oxide materials for solid-state electrolytes in batteries"
論文賞(廣澤 史也)、工学院大学(2022年3月19日)
"Selectivity enhancement by the presence of grain boundary in chabazite zeolite membranes investigated by non-equilibrium molecular dynamics"
Best Poster Award(Fumiya Hirosawa),The 6th Innovation Forum of Advanced Engineering and Education, 30 October 2019, Kogakuin University
"Investigation of Effect of grain boundary on zeolite membrane for separation characteristics of multicomponent gas by molecular simulation"
Excellent Poster Award(Takuya Hiramoto),The 18th Asian Pacific Confederation of Chemical Engineering Congress, 26 September 2019, Sapporo
"Development of a novel molecular dynamics method for modeling of friction behavior between solid surfaces"
The third prize for poster presentation(Hayato Higuchi)、 ICM2017, 2 October 2017, Kerala India
"Theoretical prediction of high water permeable membrane consists of supramolecular "
Local Organizing Committee,15th International Conference on Catalysis in Membrane Reactors(ICCMR-15), August 1-4,2022, Waseda University, Japan
Symposium organizer, International Tribology Conference, October 30-November 3, 2011, Hiroshima, Japan
Secretary, 13th International Conference on Theoretical Aspects of Catalysis (ICTAC-13), June 21-25, 2010, Matsushima, Japan
Chair of ECCMF2, The Second International Symposium of Experiment-Integrated Computational Chemistry on Multiscale Fluidics (ECCMF2), February 23-24, 2010, Sendai, Japan
Organizing Committee, 5th Conference of the Aseanian Membrane Society, July 12-14, 2009, Kobe, Japan
Chair of ECCMF 2009, International Symposium of Experiment-Integrated Computational Chemistry on Multiscale Fluidics (ECCMF), January 17-18, 2009, Sendai, Japan