TAKABA Hiromitsu
| School of Advanced Engineering Department of Environmental Chemistry and Chemical Engineering | Professor |
- E-Mail: takaba
cc.kogakuin.ac.jp
Career
- Apr. 2014 - Present
Kogakuin University, Department of Environmental Chemistry and Chemical Engineering, School of Advanced Engineering, Professor, Ph.D. - Apr. 2014 - Mar. 2019
University of Yamanashi, Fuel Cell Nanomaterials Center - Apr. 2013 - Mar. 2014
Kogakuin University - Apr. 2008 - Mar. 2013
Tohoku University, Graduate School of Engineering Department of Chemical Engineering - Apr. 2006 - Mar. 2008
Tohoku University, Graduate School of Engineering Department of Applied Chemistry - Apr. 1998 - Mar. 2006
The University of Tokyo, The Graduate School of Engineering Department of Chemical System Engineering - Apr. 2001 - Mar. 2002
コロラド鉱山大学 - Apr. 1996 - Mar. 1998
Japan Society for the Promotion of Science
Affiliated academic society
IDs
Identifiers
researchmap会員ID：5000103376
J-Global ID：200901072613674682
Research Field
Research theme
- Material informatics for materials design
Material informatics,PLS, fcunction - Theoretical modeling of measurements
mass spectrum simulation, terahertz simulation - Computational chemistry modeling on functional materials
Computational chemistry, material design, quantum chemistry, molecular dynamics, materials informatics, fuel cell, Li ion battery, polymer material, functional membrane, phosphor, ionic liquid, catalytic reaction, organic molecules, adsorbent, ceramics, protein modeling, battery design, morphological simulation
Books and other publications
- 金属有機構造体(MOF)研究の動向と用途展開
Contributor
Apr. 2025
9784781318646 - ガス分離膜の最新動向～気体分離の基礎から環境分野への活用まで～
Contributor
Jan. 2025 - 膜分離を用いたカーボンニュートラル・化学プロセスの実用化技術
Contributor
Jan. 2025 - 触媒総合事典
Contributor
Feb. 2023 - CO2の分離・回収・貯留技術の開発とプロセス設計
Contributor
Oct. 2022 - 金属ナノ粒子・微粒子の合成調整と最新応用技術
Contributor
Oct. 2021 - マテリアルズインフォマティクスのためのデータ作成とその解析、応用事例
Contributor
Jul. 2021 - Next Generation Batteries
Shiro Seki; Hiromitsu Takaba; Yuki Ishino; Keitaro Takahashi, Lithium-Sulfur Batteries
Springer, Mar. 2021 - 金属空気二次電池-要素技術の開発動向と応用展望-
Contributor
Jan. 2021 - 水処理用分離膜の開発最前線
Contributor
Dec. 2020 - 触媒の劣化対策、長寿命化
Contributor
Nov. 2020 - 月刊機能材料
Contributor
Oct. 2020 - 化学系学生のための化学工学
Contributor
Jun. 2020 - 分離プロセスの最適化とスケールアップの進め方
Contributor
Nov. 2019 - リチウムイオン電池の分析、解析と評価技術
Contributor
Nov. 2019 - ”人工知能”の導入による生産性、効率性の向上、新製品開発への活用
Contributor
May 2018 - ファウリングの原因と対策・抑制技術
Contributor
Feb. 2016 - ここまできた膜分離プロセス－基礎から応用－
Contributor
Jan. 2014 - 次世代蓄電池の【最新】材料技術と性能評価
Dec. 2013 - リチウム空気電池の最前線
Aug. 2013 - EV/HEV用電池と周辺機器・給電システムの最適化・高効率化技術
株式会社情報機構, 2011 - 革新的な多孔質材料
化学同人, Dec. 2010 - 高性能蓄電池 －設計基礎から開発・評価まで－
Sep. 2009 - 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
Mar. 2008 - メタン高度科学変換技術集成
Jan. 2008 - 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
2008 - 膜学実験法 人口膜編
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－
Contributor
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－
Contributor
2006 - 最先端の機能膜技術 –未来の膜技術を展望する-
2005 - Computational Modeling and Simulation Materials PART B
2004 - 高精度分子設計と新素材開発 季刊 化学総説 ４６
2000
Paper
- Understanding the Decomposition Mechanism of Li2O2 in the Cathode of Li-O2 Battery with First Principles Molecular Dynamics
M.K. Alam; S. Emon; H. Takaba
Phys. Chem. Res.,, Dec. 2025, [Reviewed] - Optimizing Electroporation via Pulse Modulation: A Molecular Dynamics Study
Shahariar Emon; Al Amin; Md. Hossain; Shovon Saha; Md. Asaduzzaman; Md Lokman Hossen; Mohammad Abu; Sayem Karal; Hiromitsu Takaba; Md. Khorshed Alam
European Biophysics Journal, Aug. 2025, [Reviewed] - Molecular transport through nano-sized multipores of lipid vesicles: a COMSOL simulation study
Md. Asaduzzaman; Shahariar Emon; Md. Saif Ishtiaque; Md. Imran Hossain; Mahammad Abu Sayem Karal; Md. Masum Billah; Hiromitsu Takaba; Md. Khorshed Alam
European Biophysics Journal, 17 Apr. 2025, [Reviewed] - Adsorption Structure and Selectivity of Phenols in Water-Immersed Organomontmorillonite Investigated by Molecular Simulation
Masaya Miyagawa; Keigo Tozaki; Shoma Nishimura; Hiromitsu Takaba
Langmuir, 07 Jan. 2025, [Reviewed] - Molecular transport by varying the size of nanopore in the membrane of guv using simulation
Thuhedur Rahman; Md. Asaduzzaman; Shahariar Emon; Md. Imran Hossain; Md. Saif Ishtiaque; Mohammad Adu; Sayem Karal; Md. Masum Billah; Hiromitsu Takaba; Md. Khorshed Alam
Applied Biological Research, 2025, [Reviewed] - Layered Silicates Exhibiting MOF-Like Gate-Opening Behaviors in Liquid-Phase Adsorptions: Experimental and Theoretical Investigations
Mohamed Esmat; Hamza El-Hosainy; Masaya Miyagawa; Hiromitsu Takaba; Nao Tsunoji; Shinsuke Ishihara; Yusuke Ide
ACS Applied Materials & Interfaces, 09 Sep. 2024 - Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics Study
Hayato Higuchi; Daiki Goto; Hiromitsu Takaba
Journal of Chemical Engineering of Japan, 18 Mar. 2024
Corresponding - Hydrophilicity of Organically Modified Montmorillonite and Effect on Benzene Adsorption by the Molecular Dynamics Method
Masaya Miyagawa; Kiwako Oshiro; Shoma Nishimura; Hiromitsu Takaba
Langmuir, 11 Mar. 2024
Corresponding - Direct evaluation of void effect on gas permeation in mixed matrix membrane by non-equilibrium molecular dynamics
Fumiya Hirosawa; Kyohei Watanabe; Masaya Miyagawa; Hiromitsu Takaba
Journal of Membrane Science, Jul. 2023
Corresponding - High Efficient CO2 Separation at High Pressure by Grain-Boundary-Controlled CHA Zeolite Membrane Investigated by Non-Equilibrium Molecular Dynamics
Fumiya Hirosawa; Masaya Miyagawa; Hiromitsu Takaba
Membranes, 26 Feb. 2023
Corresponding - Estimation of Adsorbed Amounts in Organoclay by Machine Learning
Hayato Shobuke; Takumi Matsumoto; Fumiya Hirosawa; Masaya Miyagawa; Hiromitsu Takaba
ACS Omega, 27 Dec. 2022
Corresponding - Solvent–Solute Interaction Effect on Permeation Flux through Forward Osmosis Membranes Investigated by Non-Equilibrium Molecular Dynamics
Hayato Higuchi; Masaya Miyagawa; Hiromitsu Takaba
Membranes, 09 Dec. 2022
Corresponding - Conformational effect of Pt2Ru3 nanoparticle on surface coverage of CO/H2 by materials informatics-integrated computational method
Md. Khorshed Alam; Shuhei Saito; Fumiya Hirosawa; Masaya Miyagawa; Hiromitsu Takaba
MRS Communications, 30 Nov. 2022
Corresponding - An overview of Molecular Simulations Studies in Mixed Matrix Membranes for Gas Separation Processes
Paloma Ortiz-Albo; Hiromitsu Takaba; Izumi Kumakiri; João G. Crespo; Luísa A. Neves
Journal of Membrane Science and Research, Oct. 2022 - Formation of a Pt–MgO Solid Solution: Analysis by X-ray Absorption Fine Structure Spectroscopy
Kazu Okumura; Hitomi Hoshi; Hikaru Iiyoshi; Hiromitsu Takaba
ACS Omega, 29 Jul. 2022 - Characterization of Hydration Water Bound to Choline Phosphate-Containing Polymers
Shohei Shiomoto; Kaito Inoue; Hayato Higuchi; Shin-nosuke Nishimura; Hiromitsu Takaba; Masaru Tanaka; Motoyasu Kobayashi
Biomacromolecules, 23 Jun. 2022 - Intercalation-Induced Ordered Nanostructure in the Interlayer Modified with Methylviologen by Molecular Dynamics Simulation
Masaya Miyagawa; Fumiya Hirosawa; Hiromitsu Takaba
Langmuir, 09 Mar. 2022 - Acid-resistant thin-film composite nanofiltration membrane prepared from polyamide-polyurea and the behavior of density functional theory study
Hee Min Park; Mohamed Ismael; Hiromitsu Takaba; Yong Taek Lee
Journal of Membrane Science, Mar. 2022 - Inclusion of bidentate phosphine molecules in the supercage of FAU zeolite
Kazu Okumura; Sachiko Morita; Akimichi Ohtsuki; Hiromitsu Takaba
Microporous and Mesoporous Materials, Nov. 2021 - Selectivity enhancement by the presence of grain boundary in chabazite zeolite membranes investigated by non-equilibrium molecular dynamics
Fumiya Hirosawa; Masaya Miyagawa; Hiromitsu Takaba
Journal of Membrane Science, Aug. 2021
Corresponding - Inhomogeneity of Organically Modified Montmorillonite Revealed by Molecular Dynamics Simulation
Masaya Miyagawa; Fumiya Hirosawa; Hayato Higuchi; Hiromitsu Takaba
ACS Omega, 14 Jul. 2021
Corresponding - Spreading Dynamics of a Precursor Film of Ionic Liquid or Water on a Micropatterned Polyelectrolyte Brush Surface
Shohei Shiomoto; Hayato Higuchi; Kazuo Yamaguchi; Hiromitsu Takaba; Motoyasu Kobayashi
Langmuir, 05 Mar. 2021 - Preparation and characterization of TFC NF membrane with improved acid resistance behavior
Hee Min Park; Hiromitsu Takaba; Yong Taek Lee
Journal of Membrane Science, Dec. 2020 - Structural Analyses of [Li Salt+Triglyme)] and Ionic Transport in Li-Air Battery Using Molecular Dynamics Simulation
Md Khorshed Alam; Wataru Yamamoto; Hiromitsu Takaba
Bangladesh Journal of Physics, 13 Oct. 2020
Corresponding - Intermolecular vibrational modes of crystalline Poly-(r)-3-Hydroxybutyrate observed at Terahertz frequencies investigated by molecular dynamics
Md Khorshed Alam; Md Saif Ishtiaque; Md Imran Hossain; Hiromitsu Takaba
Bangladesh Journal of Physics, 20 Sep. 2020
Corresponding - Corrigendum to “Surface reduction processes of cerium oxide surfaces by H2 using ultra accelerated quantum chemical molecular dynamic study"
Md. Korshed Alam; Farouq Ahmed; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
Catalysis Today, 15 Aug. 2020 - Physicochemical compatibility of highly-concentrated solvate ionic liquids and a low-viscosity solvent
Keitaro Takahashi; Yuki Ishino; Wataru Murata; Yasuhiro Umebayashi; Seiji Tsuzuki; Masayoshi Watanabe; Hiromitsu Takaba; Shiro Seki
RSC Advances, 2019 - Equilibrium atomic conformation of Pt2Ru3 nanoparticles under gas atmosphere of CO/H2 investigated by density functional theory and Monte Carlo simulation
Md Khorshed Alam; Hiromitsu Takaba
MRS Communications, 05 Apr. 2018
Corresponding - Adsorption of Bovine Serum Albumin on Poly(vinylidene fluoride) Surfaces in the Presence of Ions: A Molecular Dynamics Simulation.
Abdul Rajjak Shaikh; Hamed Karkhanechi; Tomohisa Yoshioka; Hideto Matsuyama; Hiromitsu Takaba; Da-Ming Wang
The journal of physical chemistry. B, 15 Feb. 2018, [Reviewed] - Direct inclusion of triphenylmethane and triphenylsilane into the pores of zeolite Y
Kazu Okumura; Hiroki Takahashi; Hiromitsu Takaba
Microporous and Mesoporous Materials, Aug. 2017
Corresponding - Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics
Hiromitsu Takaba; Shou Kimura; Md. Khorshed Alam
Chemical Physics, Mar. 2017
Lead, Last, Corresponding - Direct Inclusion of Triphenylphosphine Derivatives into the Zeolite Y Supercage
Kazu Okumura; Masakazu Nakanishi; Hiromitsu Takaba
Microporous and Mesoporous Materials, Mar. 2017
Corresponding - Modeling of equilibrium conformation of Pt2Ru3 nanoparticles using the density functional theory and Monte Carlo simulations
Md. Khorshed Alam; Shuhei Saito; Hiromitsu Takaba
Journal of Materials Research, 23 Feb. 2017
Corresponding - Molecular modeling of OH− transport in poly(arylene ether sulfone ketone)s containing quaternized ammonio-substituted fluorenyl groups as anion exchange membranes
Hiromitsu Takaba; Tomoya Hisabe; Tomoaki Shimizu; Md. Khorshed Alam
Journal of Membrane Science, Jan. 2017
Lead - Stabilization of novel high temperature phase yellow-emitting σ-type (Ba1−x−yEuxMgy)2P2O7 phosphors using a melt synthesis technique
H. Nakagawa; S. W. Kim; T. Hasegawa; S. Hasegawa; T. Ishigaki; K. Uematsu; K. Toda; H. Takaba; M. Sato
Inorg. Chem. Front., 2017 - Unusual, broad red emission of novel Ce3+-activated Sr3Sc4O9 phosphors under visible-light excitation
Takuya Hasegawa; Sun Woog Kim; Tadaharu Ueda; Tadashi Ishigaki; Kazuyoshi Uematsu; Hiromitsu Takaba; Kenji Toda; Mineo Sato
Journal of Materials Chemistry C, 2017 - Modeling of Decomposition of Discharge Products on Cathode Electrolyde in Lithium Air Battery
Masahiro SOENO; Hiromitsu TAKABA
Journal of Computer Chemistry, Japan, 2017, [Reviewed]
Corresponding - Density functional theory study on the adsorption of H, OH, and CO and coadsorption of CO with H/OH on the Pt2Ru3surfaces
Md. Khorshed Alam; Shuhei Saito; Hiromitsu Takaba
Journal of Materials Research, 30 Aug. 2016
Corresponding - Molecular Dynamics Simulation Study on CO2 Physical Absorption Mechanisms for Ethylene-Glycol-Based Solvents Using Free Energy Calculations
Ryo Nagumo; Yukihiro Muraki; Shuichi Iwata; Hideki Mori; Hiromitsu Takaba; Hidetaka Yamada
Industrial and Engineering Chemistry Research, 27 Jul. 2016 - High pressure CO2 solubility and physical properties of tetrabutylphosphonium L-prolinate
Takashi Makino; Mitsuhiro Kanakubo; Tatsuya Matsuki; Eiji Kamio; Hiromitsu Takaba; Hideto Matsuyama
FLUID PHASE EQUILIBRIA, Jul. 2016, [Reviewed] - Hydration effects and antifouling properties of poly(vinyl chloride-co-PEGMA) membranes studied using molecular dynamics simulations
Abdul Rajjak Shaikh; Saeid Rajabzadeh; Ryuichi Matsuo; Hiromitsu Takaba; Hideto Matsuyama
APPLIED SURFACE SCIENCE, Apr. 2016, [Reviewed] - Molecular Dynamics Simulations for Systematic Prediction of the CO2 Solubility of Physical Absorbents
Ryo Nagumo; Yukihiro Muraki; Masaki Taniguchi; Haruki Furukawa; Shuichi Iwata; Hideki Mori; Hiromitsu Takaba
JOURNAL OF CHEMICAL ENGINEERING OF JAPAN, Jan. 2016, [Reviewed] - Potential of Carboxybetaine Polymer-Coated Siliceous Membranes in Desalination Processes: A Molecular Dynamics Simulation Study
Ryo Nagumo; Takaaki Miyake; Haruki Furukawa; Shuichi Iwata; Hideki Mori; Hiromitsu Takaba
JOURNAL OF CHEMICAL ENGINEERING OF JAPAN, Oct. 2015, [Reviewed] - Effects of Water Concentration on the Free Volume of Amino Acid Ionic Liquids Investigated by Molecular Dynamics Simulations
Abdul Rajjak SHAIKH; Eiji KAMIO; Hiromitsu TAKABA; Hideto MATSUYAMA
Journal of Physical Chemistry B, 08 Jan. 2015, [Reviewed] - リチウム空気電池の最適化のためのシミュレーション
2015 - How Nutlin-3 disrupts the MDM2-p53 interaction: a theoretical investigation
Shah Md. Abdur Rauf; Hiromitsu Takaba; Carlos A. Del Carpio; Akira Miyamoto
MEDICINAL CHEMISTRY RESEARCH, Apr. 2014, [Reviewed] - Theoretical screening of antifouling polymer repeat units by molecular dynamics simulations
Ryo Nagumo; Shohei Terao; Takaaki Miyake; Haruki Furukawa; Shuichi Iwata; Hideki Mori; Hiromitsu Takaba
Polymer Journal, 2014 - Modeling of transport mechanisms of OH - in electrolyte of alkaline fuel cell
Hiromitsu Takaba; Nobuyuki Shimizu; Tomoya Hisabe; Md. Khorshed Alam
ECS Transactions, 2014 - Dynamics of Deposited Li2O2on Cathode Surface in Li-O2 Battery by First-Principles Calculation
Wataru Yamamoto; Md. Khorshed Alam; Hiromitsu Takaba
ECS Transactions, 2014 - Stability of Pt-Ru Alloy for Anode Catalyst in PEFC Fuel Cell: A Density Functional Theory Study
Md. Khorshed Alam; Hiromitsu Takaba
ECS Transactions, 2014 - Site engineering concept of Ce3+ -activated novel orange-red emmision oxide phosphors
Yukari Kawano; Sun Woog Kim; Tadashi Ishigaki; Kazuyoshi Uematsu; Kenji toda; Hiromitsu Takaba; Mineo Sato
Optical Materials Express, 2014, [Reviewed] - Novel Reddish Yellow-emitting Ce3+-Doped Ba3Sc4O9 Phosphors for Blue-light-based White LEDs
Takuya Hasegawa; Sun Woog Kim; Tadashi Ishigaki; Kazuyoshi Uematsu; Hiromitsu Takaba; Kenji Toda; Mineo Sato
Chemistry Letters, 2014 - Density functional theory study of OH and CO adsorption on the Pt2Ru3 surface
Md. Khorshed Alam; Hiromitsu Takaba
ECS Transactions, 2014, [Reviewed] - Computational Chemistry Study on the Microscopic Interactions between Biomolecules and Hydrophilic Polymeric Materials
Ryo Nagumo; Kazuki Akamatsu; Ryuji Miura; Ai Suzuki; Nozomu Hatakeyama; Hiromitsu Takaba; Akira Miyamoto
Journal of Chemical Engineering of Japan, Jul. 2013, [Reviewed] - Theoretical Assessment of Emission Efficiency of Eu#U2+#UR-doped Phosphors Based on Alkaline-Earth Network
Hiroaki Onuma; Ryo Nagumo; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Hiromitsu Takaba; Akira Miyamoto
Journal of Ceramic Processing Research, Jun. 2013, [Reviewed] - Quantum Chemical Molecular Dynamics Study of the Water-Gas Shift Reaction on a Pd/MgO(100) Catalyst Surface
Farouq Ahmed; Ryuji Miura; Nozomu Hatakeyama; Hiromitsu Takaba; Akira Miyamoto; Dennis R. Salahub
Journal of Physical Chemistry C, Feb. 2013, [Reviewed] - How Nutlin-3 disrupts the MDM2-p53 interaction: a theoretical investigation
Shah Md. Abdur Rauf; Hiromitsu Takaba; Carlos A. Del Carpio; Akira Miyamoto
Medicinal Chemical Research, 2013 - Effect of Y220C Mutation on p53 and Its Rescue Mechanism: A Computer Chemistry Approach
Shah Md Abdur Rauf; Akira Endou; Hiromitsu Takaba; Akira Miyamoto
PROTEIN JOURNAL, Jan. 2013, [Reviewed] - Application of Reaction Time Accelerating Molecular Dynamics to Modeling of Metallocene-Catalyzed Ethylene/1-butene Copolymerization
H. Takaba; H. Zhong; H. Tsuboi; M. Kubo; A. Miyamoto
J. Comput. Chem. Jpn., 2013, [Reviewed] - Evaluation for Sintering of Electrocatalysts and Its Effect on Voltage Drops in High-Temperature Proton Exchange Membrane Fuel Cells (HT-PEMFC)
Ai Suzuki; Yuka Ohno; Marck C. Williams; Ryuji Miura; Kenji Inaba; Nozomu Hatakeyama; Hiromitsu Takaba; Michio Hori; Akira Miyamoto
International Journal of Hydrogen Energy, Dec. 2012, [Reviewed] - Molecular dynamics simulations for microscopic behavior of water molecules in the vicinity of zwitterionic self-assembled monolayers
Ryo Nagumo; Tatsunori Ito; Kazuki Akamatsu; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Hiromitsu Takaba; Akira Miyamoto
POLYMER JOURNAL, Nov. 2012, [Reviewed] - Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation
Shandan Bai; Tasuku Onodera; Ryo Nagumo; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
JOURNAL OF PHYSICAL CHEMISTRY C, Jun. 2012, [Reviewed] - Assessment of the Antifouling Properties of Polyzwitterions from Free Energy Calculations by Molecular Dynamics Simulations
Ryo Nagumo; Kazuki Akamatsu; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Hiromitsu Takaba; Akira Miyamoto
Industrial & Engineering Chemistry Research, 08 Mar. 2012, [Reviewed] - Restoration of p53-DNA interaction loss upon R273H mutation by CP-31398: an ultra accelerated quantum chemical molecular dynamics approach
Shah Md Abdur Rauf; Kamlesh Kumar Sahu; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Carlos A. Del Carpio; Akira Miyamoto
MEDICINAL CHEMISTRY RESEARCH, Feb. 2012, [Reviewed] - Electronic and atomistic roles of cordierite substrate in sintering of washcoated catalysts for automotive exhaust gas emissions control: Multi-scale computational chemistry approach based on ultra-accelerated quantum chemical molecular dynamics method
Akira Miyamoto; Ryo Nagumo; Ai Suzuki; Ryuji Miura; Hideyuki Tsuboi; Nozomu Hatakeyama; Hiromitsu Takaba; Sumio Kozawa; Athonu Chatterjee; Akira Okada
SAE Technical Papers, 2012 - A theoretical design of surface modiers for suppression of membrane fouling: Potential of poly(2-methoxyethylacrylate)
Ryo Nagumo; Kazuki Akamatsu; Ryuji Miura; Ai Suzuki; Nozomu Hatakeyama; Hiromitsu Takaba; Akira Miyamoto
Journal of Chemical Engineering of Japan, 2012 - CO Oxidation and NO Reduction on MgO(100) Supported Pd Cluster: A Quantum Chemical Molecular Dynamics Study
Farouq Ahmed; Ryo Nagumo; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Hiromitsu Takaba; Akira Miyamoto
The Journal of Physical Chemistry C, Oct. 2011, [Reviewed] - Multi-Level Computational Chemistry Study on Hydrogen Recombination Catalyst of Off-Gas Treatment System
Nozomu Hatakeyama; Mariko Ise; Kenji Inaba; Rie Yonemori; Hiromi Kikuchi; Kotaro Okushi; Ryo Nagumo; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Akira Endou; Hiromitsu Takaba; Akira Miyamoto; Hidehiro Iizuka; Naoki Kumagai; Shuuichi Kanno; Toru Kawasaki
Proceedings of ICONE19, May 2011, [Reviewed] - Local electronic and electrical properties of functionalized graphene nano flakes
Arunabhiram Chutia; Riadh Sahnoun; Ramesh C. Deka; Zhigang Zhu; Hideyuki Tsuboi; Hiromitsu Takaba; Akira Miyamoto
PHYSICA B-CONDENSED MATTER, Apr. 2011, [Reviewed] - Ionomer content in the catalyst layer of polymer electrolyte membrane fuel cell (PEMFC): Effects on diffusion and performance
Ai Suzuki; Unal Sen; Tatsuya Hattori; Ryuji Miura; Ryo Nagumo; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Mark C. Williams; Akira Miyamoto
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Feb. 2011, [Reviewed] - Computational Study on Carrier Injection in Ca/Poly(9,9’-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods
I. Yamashita; H. Onuma; R. Nagumo; R. Miura; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; A. Miyamoto
Jpn. J. Appl. Phys., 2011, [Reviewed] - Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells
S. Hirose; I. Yamashita; R. Nagumo; R. Miura; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; A. Miyamoto
Jpn. J. Appl. Phys., 2011, [Reviewed] - Multiscale Simulation of Dye-Sensitized Solar Cells Considering Schottky Barrier Effect at Photoelectrode
M. Onodera; R. Nagumo; R. Miura; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; A. Miyamoto
Jpn. J. Appl. Phys., 2011, [Reviewed] - Surface Reduction Processes of Cerium Oxide Surfaces by H2 Using Ultra Accelerated Quantum Chemical Molecular Dynamics Study
Md. K. Alam; F. Ahmed; R. Miura; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; A. Miyamoto
Catal. Today, 2011, [Reviewed] - Modeling of Hydrogen Vacancy for Dissociative Adsorption of H2 on Pd(111) Surface by a Quantum Chemical Molecular Dynamics
F. Ahmed; Md. K. Alam; R. Miura; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; A. Miyamoto
Catal. Today, 2011, [Reviewed] - Comparison of Reactivity on Step and Terrace Sites of Pd(332) Surface for the Dissociative Adsorption of Hydrogen: A Quantum Chemical Molecular Dynamics Study
F. Ahmed; R. Nagumo; R. Miura; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; A. Miyamoto
Appl. Surf. Sci., 2011, [Reviewed] - Study of reduction processes over cerium oxide surfaces with atomic hydrogen using ultra accelerated quantum chemical molecular dynamics
Md. Khorshed Alam; Farouq Ahmed; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
APPLIED SURFACE SCIENCE, Dec. 2010 - A Computational Chemistry Study on Friction of h-MoS2 Part II Friction Anisotropy
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; Akira Miyamoto
JOURNAL OF PHYSICAL CHEMISTRY B, Dec. 2010, [Reviewed] - Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study
Farouq Ahmed; Md. Khorshed Alam; Ryuji Muira; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
APPLIED SURFACE SCIENCE, Oct. 2010 - An Elucidation of the Interaction Between Pt Particles and CeO2 Surfaces Using Tight-Binding Quantum Chemistry Method
S. Jung; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; A. Miyamoto
TOPICS IN CATALYSIS, Jun. 2010 - The effect of R249S carcinogenic and H168R-R249S suppressor mutations on p53-DNA interaction, a multi scale computational study
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; Akira Miyamoto
COMPUTERS IN BIOLOGY AND MEDICINE, May 2010 - Quantum Chemistry Study on Absorption Spectra, Electronic and Electrical Properties of Organic Dye on Anatase(001)
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; Akira Miyamoto
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, Apr. 2010 - Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu2+-doped phosphors
Hiroaki Onuma; Itaru Yamashita; Kazumi Serizawa; Hiroaki Tanno; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Hiroshi Kajiyama; Akira Miyamoto
JOURNAL OF THE SOCIETY FOR INFORMATION DISPLAY, Apr. 2010 - Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives
T. Onodera; R. Miura; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; A. Miyamoto
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, Apr. 2010 - Tribochemical Reaction Dynamics of Molybdenum Dithiocarbamate on Nascent Iron Surface: A Hybrid Quantum Chemical/Classical Molecular Dynamics Study
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; Akira Miyamoto
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, Apr. 2010 - Host emission from BaMgAl10O17 and SrMgAl10O17 phosphor: Effects of temperature and defect level
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; Akira Miyamoto
JOURNAL OF THE SOCIETY FOR INFORMATION DISPLAY, Mar. 2010 - Multi-Scale Theoretical Study of Sintering Dynamics of Pt for Automotive Catalyst
Ai Suzuki; Ryo Sato; Katsuyoshi Nakamura; Kotaro Okushi; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Mark C. Williams; Akira Miyamoto
SAE International Journal of Fuels and Lubricants, 2010 - Theoretical studies of hydrogen spillover mechanism for developing next generation automobile catalyst: A quantum chemical molecular dynamics study
Farouq Ahmed; Ryuji Muira; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
ACS National Meeting Book of Abstracts, 2010 - Porosity and Pt content in the catalyst layer of PEMFC: effects on diffusion and polarization characteristics
Ai Suzuki; Tatsuya Hattori; Ryuji Miura; Hideyuki Tsuboi; Nozomu Hatakeyama; Hiromitsu Takaba; Mark C. Williams; Akira Miyamoto
International Journal of Electrochemical Science, 2010, [Reviewed] - Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation
T. Onodera; T. Kuriaki; S. Bai; R. Nagumo; R. Miura; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; A. Miyamoto
Tribology Online, 2010, [Reviewed] - Large-scale Quantum Chemical Molecular Dynamics Study on CO Oxidation Reaction on Precious Metal Surface
S. Jung; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; A. Miyamoto
e-J. Surf. Sci. Nanotech., 2010, [Reviewed] - Development of Computational Method for Analysis of Carrier Transfer in Light-Emitting Polymers
Itaru Yamashita; Kazumi Serizawa; Hiroaki Onuma; Ai Suzuki; Ryuji Miura; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Mark C. Williams; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS, 2010 - Quantum Chemistry Study of Surface Structure Effects on Secondary Electron Emission in MgO Protecting Layers for Plasma Displays
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; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS, 2010 - A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach
Tomaru Ogawa; Masayuki Miyano; Yasuhiro Suzuki; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS, 2010 - Modeling of Dye-Sensitized Solar Cells Based on TiO2 Electrode Structure Model
Mari Onodera; Kei Ogiya; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS, 2010 - Development and Application of Sintering Dynamics Simulation for Automotive Catalyst
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
TOPICS IN CATALYSIS, Dec. 2009 - A Computational Chemistry Study on Friction of h-MoS2. Part I. Mechanism of Single Sheet Lubrication
Tasuku Onodera; Yusuke Morita; Ai Suzuki; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Fabrice Dassenoy; Clotilde Minfray; Lucile Joly-Pottuz; Jean-Michel Martin; Akira Miyamoto
JOURNAL OF PHYSICAL CHEMISTRY B, Dec. 2009 - Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study
Tasuku Onodera; Takanori Kuriaki; Yusuke Morita; Ai Suzuki; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Carlos A. Del Carpio; Momoji Kubo; Clotilde Minfray; Jean-Michel Martin; Akira Miyamoto
APPLIED SURFACE SCIENCE, Nov. 2009 - Application of Free Energy Calculations at an Ultrahigh Temperature for Estimation of Molecular Diffusivities and Permeabilities in Zeolite Nanopores at an Ambient Temperature
Ryo Nagumo; Hiromitsu Takaba; Shin-ichi Nakao
The Journal of Physical Chemistry B, Oct. 2009, [Reviewed] - Multi-scale theoretical study of support effect on sintering dynamics of Pt
Ai Suzuki; Katsuyoshi Nakamura; Ryo Sato; Kotaro Okushi; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Mark C. Williams; Akira Miyamoto
SURFACE SCIENCE, Oct. 2009 - Dynamics of Hydrogen Spillover on Pt/gamma-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study
Farouq Ahmed; Md Khorshed Alam; Ai Suzuki; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Carlos A. Del Carpio; Momoji Kubo; Akira Miyamoto
JOURNAL OF PHYSICAL CHEMISTRY C, Sep. 2009 - A DFT study on the carbamates formation through the absorption of CO2 by AMP
Mohamed Ismael; Riadh Sahnoun; Ai Suzuki; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Shinkichi Shimizu; Carlos A. Del Carpio; Akira Miyamoto
INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL, Sep. 2009 - Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Ethylene Polymerization Reaction Using CpSiH2NHTiCl2-Constrained Geometry Catalyst
Hema Malani; Shigekazu Hayashi; Ai Suzuki; Riadh Sahnoun; Hideyuki Tsuboi; Michihisa Koyama; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
TOPICS IN CATALYSIS, Jun. 2009 - An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications
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
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, Jun. 2009 - Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics
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
JOURNAL OF PHYSICAL CHEMISTRY C, May 2009 - A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach
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; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS, Apr. 2009 - Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation
Hideyuki Tsuboi; Asami Kato; Hiromi Sato; Fumie Hasekura; Saori Oda; Hiroshi Setogawa; Chie Abe; 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; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS, Apr. 2009 - Enhanced Gas-Sensing Behaviour of Ru Doped SnO2 Surface: A Periodic Density Functional Approach
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
Journal of Physics and Chemistry of Solids, 2009 - A Graph Theoretical Approach for Assessing Bio-Macromolecular Complex Structural Stability
Carlos A. Del Carpio; Mihai Iulian Florea; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Eiichiro Ichiishi; Akira Miyamoto
Journal of Molecular Modeling, 2009, [Reviewed] - Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces
K. Serizawa; H. Onuma; H. Kikuchi; M. Kitagaki; I. Yamashita; A. Suzuki; R. Sahnoun; M. Koyama; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; C. A. Del Carpio; M. Kubo; H. Kajiyama; A. Miyamoto
Jpn. J. Appl. Phys., 2009, [Reviewed] - Simulation of Electron Diffusion in TiO2 Porous Structures in Dye-Sensitized Solar Cells
K. Ogiya; C. Lv; A. Suzuki; R. Sahnoun; M. Koyama; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; C. A. Del Carpio; R. C. Deka; M. Kubo; A. Miyamoto
Jpn. J. Appl. Phys., 2009, [Reviewed] - Applications of Multi Scale Simulation Based on Ultra Accelerated Quantum Chemical Molecular Dynamics and Sintering Dynamics of Catalysts
A. Suzuki; K. Nakamura; R. Sato; K. Okushi; M. Koyama; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; C. A. Del Carpio; M. Kubo; A. Miyamoto
Topics Catal., 2009, [Reviewed] - A Graph Theoretical Approach to the Effect of Mutation on the Flexibility of the DNA Binding Domain of p53 Protein
S. Md; A. Rauf; M. Ismael; K. K. Sahu; A. Suzuki; R. Sahnoun; M. Koyama; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; C. A. Del Carpio; M. Kubo; A. Miyamoto
Chem. Papers, 2009, [Reviewed] - Computational Evaluation of Electrical Conductivity on SiC and The influence of Crystal Defects
Hideyuki Tsuboi; Megumi Kabasawa; Seika Ouchi; Miki Sato; Riadh Sahnoun; Michihisa Koyama; Nozomu Hatakeyama; Akira Endou; Hirornitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Yasuo Kitou; Emi Makino; Norikazu Hosokawa; Jun Hasegawa; Shoichi Onda; Akira Miyamoto
SILICON CARBIDE AND RELATED MATERIALS 2007, PTS 1 AND 2, 2009 - Multi-level Simulation Study of Crystal Growth and Defect Formation Processes in SiC
Hirornitsu Takaba; Ai Sagawal; Miki Sato; Seika Ouchi; Yuko Yoshida; Yukie Hayashi; Erni Sato; Kenji Inaba; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozornu Hatakeyama; Akira Endou; Mornoji Kubo; Carlos A. Del Carpio; Yasuo Kitou; Emi Makino; Norikazu Hosokawa; Jun Hasegawa; Shoichi Onda; Akira Miyamoto
SILICON CARBIDE AND RELATED MATERIALS 2007, PTS 1 AND 2, 2009 - Simulation Study for HTCVD of SiC Using First-Principles Calculation and Thermo-Fluid Analysis
Yasuo Kitou; Emi Makino; Kenji Inaba; Norikazu Hosokawa; Hidehiko Hiramatsu; Jun Hasegawa; Shoichi Onda; Hideyuki Tsuboi; Hiromitsu Takaba; Akira Miyamoto
SILICON CARBIDE AND RELATED MATERIALS 2007, PTS 1 AND 2, 2009 - Quantum chemical studies for oxidation of morpholine by Cytochrome P450
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
JOURNAL OF INORGANIC BIOCHEMISTRY, Jan. 2009 - Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate-Iron Oxide Reaction
MINFRAY CLOTILDE; LE MOGNE THIERRY; MARTIN JEAN-MICHEL; ONODERA TASUKU; NARA SAYAKA; TAKAHASHI SHUKO; TSUBOI HIDEYUKI; KOYAMA MICHIHISA; ENDOU AKIRA; TAKABA HIROMITSU; KUBO MOMOJI; DEL CARPIO CARLOS A; MIYAMOTO AKIRA
Tribol Trans, Sep. 2008 - Development of the overpotential simulator for polymer electrolyte fuel cells and application for optimization of cathode structure
Tatsuya Hattori; Ai Suzuki; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
APPLIED SURFACE SCIENCE, Sep. 2008 - Development of porous structure simulator for multi-scale simulation of irregular porous catalysts
Michihisa Koyama; Ai Suzuki; Riadh Sahnoun; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
APPLIED SURFACE SCIENCE, Sep. 2008 - Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS(2) tribofilm
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; Akira Miyamoto
APPLIED SURFACE SCIENCE, Sep. 2008 - Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH(2)NH)-Ti-Cl(2)
Hema Malani; Shigekazu Hayashi; Huifeng Zhong; Riadh Sahnoun; Hideyuki Tsuboi; Michihisa Koyama; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
APPLIED SURFACE SCIENCE, Sep. 2008 - Development of the reaction time accelerating molecular dynamics method for simulation of chemical reaction
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 Carrpio; Akira Miyamoto
APPLIED SURFACE SCIENCE, Sep. 2008 - Accelerated computation of extremely 'slow' molecular diffusivity in nanopores
Ryo Nagumo; Hiromitsu Takaba; Shin-ichi Nakao
CHEMICAL PHYSICS LETTERS, Jun. 2008 - Development of a seebeck coefficient prediction simulator using tight-binding quantum chemical molecular dynamics
Hideyuki Tsuboi; Kei Ogiya; Arunabhirarn Chutia; Zhigang Zhu; Chen Lv; Ai Suzuki; Riadh Sahnoun; Michihisa Koyama; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS, Apr. 2008 - Effect of surface termination on superlow friction of diamond film: A theoretical study
Yusuke Morita; Toshiaki Shibata; Tasuku Onodera; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS, Apr. 2008 - Development of multiscale simulator for dye-sensitized TiO2 nanoporous electrode based on quantum chemical calculation
Kei Ogiya; Chen Lv; Ai Suzuki; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS, Apr. 2008 - Theoretical study on electronic and electrical properties of nanostructural ZnO
Zhigang Zhu; Arunabhiram Chutia; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS, Apr. 2008 - High-accuracy estimation of 'slow' molecular diffusion rates in zeolite nanopores, based on free energy calculations at an ultrahigh temperature
Ryo Nagumo; Hiromitsu Takaba; Shin-ichi Nakao
JOURNAL OF PHYSICAL CHEMISTRY C, Feb. 2008 - A computational study on protecting layer of POP: Secondary electron emission property and surface structure
K. Serizawa; I. Yamashita; H. Onuma; H. Kikuchi; M. Kitagaki; A. Suzuki; R. Sahnoun; M. Koyama; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; C. A. Del Carpio; M. Kubo; H. Kajiyama; A. Miyamoto
IDW '08 - Proceedings of the 15th International Display Workshops, 2008 - Excitation energy transfer pathway in Eu-doped BaMgAl10O 17 and NaAl11O17; A theoretical approach
H. Onuma; H. Tanno; I. Yamashita; K. Serizawa; A. Suzuki; R. Sahnoun; M. Koyama; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; C. A. Del Carpio; M. Kubo; H. Kajiyama; A. Miyamoto
IDW '08 - Proceedings of the 15th International Display Workshops, 2008 - A Theoretical Investigation on the Abrasive Wear Prevention Mechanism of ZDDP and ZP Tribofilms
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; Akira Miyamoto
Applied Surface Science, 2008 - Multi-level Computational Chemistry Approach for Phase Change Behavior of Water induced by Laser Irradiation
Hiromitsu Takaba; Ayumi Nomura; Yumiko Sasaki; Keiko Chiba; Hokuto Hata; Kotaro Okushi; Ai Suzuki; Hideyuki Tsuboi; Michihisa Koyama; Nozomu Hatakeyama; Akira Endou; Momoji Kubo; Carlos A. Del Carpio; Masayoshi Kitada; Hajime Kabashima; Akira Miyamoto
Clean Technology 2008, 2008, [Reviewed] - Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Mechanochemical Reaction of Micro-Bubble Induced by Shock Wave
Nozomu Hatakeyama; Ayumi Nomura; Yumiko Sasaki; Keiko Chiba; Hokuto Hata; Kotaro Okushi; Ai Suzuki; Michihisa Koyama; Hideyuki Tsuboi; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Masayoshi Kitada; Hajime Kabashima; Akira Miyamoto
Clean Technology 2008, 2008, [Reviewed] - A Theoretical Study on Chemical Reaction of Water Molecules under Laser Irradiation: Ultra Accelerated Quantum Chemical Molecular Dynamics Approach
A. Endou; A. Nomura; Y. Sasaki; K. Chiba; H. Hata; K. Okushi; A. Suzuki; M. Koyama; H. Tsuboi; N. Hatakeyama; H. Takaba; M. Kubo; C. A. Del Carpio; M. Kitada; H. Kabashima; A. Miyamoto
Nanotechnology, 2008, [Reviewed] - A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
Endou Akira; Onodera Tasuku; Nara Sayaka; Suzuki Ai; Koyama Michihisa; Tsuboi Hideyuki; Hatakeyama Nozomu; Takaba Hiromitsu; Del Carpio Carlos A.; Kubo Momoji; Miyamoto Akira
Tribology Online, 2008 - A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase
Onodera Tasuku; Morita Yusuke; Suzuki Ai; Sahnoun Riadh; Koyama Michihisa; Tsuboi Hideyuki; Hatakeyama Nozomu; Endou Akira; Takaba Hiromitsu; Del Carpio Carlos A.; Kubo Momoji; Shin-yoshi Takatoshi; Nishino Noriaki; Suzuki Atsushi; Miyamoto Akira
Applied Surface Science, 2008 - CHALLENGE TOWARD MICROSTRUCTURE OPTIMIZATION OF IRREGULAR POROUS MATERIALS BY THREE-DIMENTIONAL POROUS STRUCTURE SIMULATOR
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; Akira Miyamoto
Ceramic Engineering and Science Proceedings, 2008 - 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; A. Miyamoto
PROTON EXCHANGE MEMBRANE FUEL CELLS 8, PTS 1 AND 2, 2008 - Development of Three-Dimensional Porous Structure Simulator POCO2 for Simulations of Irregular Porous Materials
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; Akira Miyamoto
The Journal of Computer Chemistry, 2008 - A methodology to estimate transport diffusivities in 'single-file' permeation through zeolite membranes using molecular simulations
Ryo Nagumo; Hiromitsu Takaba; Shin-ichi Nakao
JOURNAL OF CHEMICAL ENGINEERING OF JAPAN, Dec. 2007 - Influence of Chemical Topology on the Electrical Properties of Carbon Black : A Theoretical Study
CHUTIA Arunabhiram; ZHU Zhigang; SUZUKI Ai; SAHNOUN Riadh; TSUBOI Hideyuki; KOYAMA Michihisa; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 27 Sep. 2007 - Molecular simulation of pressure-driven fluid flow in nanoporous membranes
Hiromitsu Takaba; Yasushi Onumata; Shin-Ichi Nakao
JOURNAL OF CHEMICAL PHYSICS, Aug. 2007 - A combinatorial dynamic Monte Carlo approach to finding a suitable zeolite membrane structure for CO2/N-2 separation
Yudai Ohta; Hiromitsu Takaba; Shin-ichi Nakao
MICROPOROUS AND MESOPOROUS MATERIALS, Apr. 2007 - Novel computational chemistry approaches for studying physico-chemical properties of zeolite materials
Akira Miyamoto; Yasunori Kobayashi; Mohamed Elanany; Hideyuki Tsuboi; Michihisa Koyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Parasuraman Selvam
MICROPOROUS AND MESOPOROUS MATERIALS, Apr. 2007 - Theoretical investigation of the photophysical properties of black dye sensitizer (-) (M = Fe, Ru, Os) in dye sensitized solar cells
Agalya Govindasamy; Chen Lv; Hideyuki Tsuboi; Michihisa Koyama; Akira Endou; Hiromitsu Takaba; Mornoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, Apr. 2007 - 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
Akira Endou; Hiroaki Onuma; Sun-ho Jung; Ryota Ishimoto; Hideyuki Tsuboi; Michihisa Koyama; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, Apr. 2007 - Large-scale electronic structure calculation on blue phosphor BaMgAl10O17 : Eu2+ using tight-binding quantum chemistry method implemented for rare-earth elements
Hiroaki Onuma; Hideyuki Tsuboi; Michihisa Koyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Parasuraman Selvam; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, Apr. 2007 - Theoretical investigation on electrical and electronic properties of carbon materials
Arunabhiram Chutia; Zhigang Zhu; Hideyuki Tsuboi; Michihisa Koyama; Akira Endou; Hiromitsu Takaba; Mornoji Kubo; Carlos A. Del Carpio; Parasuraman Selvam; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, Apr. 2007 - Theoretical study on the electronic and electrical properties of p-type transparent conducting metal oxides
Chen Lv; Agalya Govindasamy; Hideyuki Tsuboi; Michihisa Koyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, Apr. 2007 - Development of a thermal conductivity prediction simulators based on the effects of electron conduction and lattice vibration
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
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, Apr. 2007 - Does metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide occur at the morpholine ring? Quantum mechanical and molecular dynamics studies
Abdul Rajak Shaikh; Carlos A. Del Carpio; Hideyuki Tsuboi; Michihisa Koyama; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Ewa Broclawik; Akira Miyamoto
MATERIALS TRANSACTIONS, Apr. 2007 - A DFT study of the heme role in the N-demethylation of theophylline mediated by Compound I of cytochrome P450
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
MATERIALS TRANSACTIONS, Apr. 2007 - Combinatorial computational chemistry approach for materials design: Applications in deNOx catalysis, fischer-tropsch synthesis, lanthanoid complex, and lithium ion secondary battery
Michihisa Koyama; Hideyuki Tsuboi; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
Combinatorial Chemistry and High Throughput Screening, Feb. 2007 - Defect Levels in BaMgAl10O17 and SrMgAl10O17: Theoretical and Experimental Approaches
Hiroaki Onuma; Hiroaki Tanno; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Hiroshi Kajiyama; Tsutae Shinoda; Akira Miyamoto
Proceedings of The 14th International Display Workshops, 2007, [Reviewed] - Development of Electron Emission Simulator for Protecting Layer''s Surface of Plasma Display Panel
Hideyuki Tsuboi; Kazumi Serizawa; Hiromi Kikuchi; Riadh Sahnoun; Michihisa Koyama; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Hiroshi Kajiyama; Tsutae Shinoda; Akira Miyamoto
Proceedings of The 14th International Display Workshops, 2007, [Reviewed] - Development of an Electrical Conductivity Simulator for Metal Oxides Based on Tight-Binding Quantum Chemistry Theory
Zhigang Zhu; Kazumi Serizawa; Arunabhiram Chutia; Hiromi Kikuchi; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Hiroshi Kajiyama; Tsutae Shinoda; Akira Miyamoto
Proceedings of The 14th International Display Workshops, 2007, [Reviewed] - Oxidation Mechanism in the Metabolism of (S)-N-[1-(3-Morpholin-4-ylphenyl)ethyl]-3-Phenylacrylamide on Oxyferryl Active Site in CYP3A4 Enzyme: DFT Modeling
A. R. Shaikh; E. Broclawik; H. Tsuboi; M. Koyama; A. Endou; H. Takaba; M. Kubo; C. A. Del Carpio; A. Miyamoto
J. Mol. Model., 2007, [Reviewed] - Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels: A tight-binding quantum chemical study
Akira Miyamoto; Hiromi Kikuchi; Hiroaki Onuma; Hideyuki Tsuboi; Michihisa Koyama; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio
JOURNAL OF THE SOCIETY FOR INFORMATION DISPLAY, 2007 - Development of Three-Dimensional Porous Structure Simulator for Optimizing Microstructure of SOFC Anode
M. Koyama; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; C. A. Del Carpio; A. Miyamoto
SOLID OXIDE FUEL CELLS 10 (SOFC-X), PTS 1 AND 2, 2007 - Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
Zhigang Zhu; Arunabhiram Chutia; Hideyuki Tsuboi; Michihisa Koyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Parasuraman Selvam; Akira Miyamoto
Jpn. J. Appl. Phys., 2007 - Modeling of methane permeation through a defective region in MFI-type zeolite membranes
H Takaba; A Yamamoto; S Nakao
DESALINATION, May 2006 - Development of Pressure Controlled Grand Canonical Ensemble Monte Carlo for Efficient Estimation of Solubility in Polymer
Hiromitsu Takaba; Hideki Hayashi; Shin-ichi Nakao
Kagaku Kogaku Ronbunsyu, 2006 - A study of polymerization processes as investigated by integrated computational chemistry method
Akira Endou; Shigekazu Hayashi; Huifeng Zhong; Taro Kawarasaki; Malani Hema; Hideyuki Tsuboi; Michihisa Koyama; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
Polymer Preprints, Japan, 2006 - Theoretical study of ethylene&1-butene co-polymerization on metallocene catalyst system
Huifeng Zhong; Shigekazu Hayashi; Taro Kawarasaki; Hema Malani; Hideyuki Tsuboi; Michihisa Koyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
Polymer Preprints, Japan, 2006 - Co-polymerization reaction of ethylene/α-olefin under high temperature and pressure as investigated by a novel dynamics simulator with chemical reaction extension
Shigekazu Hayashi; Taro Kawarasaki; Hema Malani; Huifeng Zhong; Hideyuki Tsuboi; Michihisa Koyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
Polymer Preprints, Japan, 2006 - Robotic Path Planning and Protein Complex Modeling Considering Low Frequency Intra-Molecular Loop and Domain Motions
C. A. Del Carpio; P. Qiang; E. Ichiishi; H. Tsuboi; M. Koyama; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; A. Miyamoto
Genome Informatics, 2006 - Computational chemistry for industrial innovation
Parasuraman Selvam; Hideyuki Tsuboi; Michihisa Koyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
REVIEWS IN CHEMICAL ENGINEERING, 2006 - Dependence of the diffusion coefficients of methane in silicalite on diffusion distance as investigated by H-1 PFG NMR
H Takaba; A Yamamoto; K Hayamizu; Y Oumi; T Sano; E Akiba; S Nakao
CHEMICAL PHYSICS LETTERS, Jul. 2004 - Fixing Atmospheric Nitrogen into Alcohol and Simultaneous Generation of Hydrogen on the Atomic Force Microscopy (AFM) Tip
Hiroshi Matsuura; Tamio Tanikawa; Kazutaka Kondou; Hiromitsu Takaba
Jpn. J. Appl. Phys., 2004 - Direct Hydrogen Production from Alcohol using Pulse-electron Emission in an Unsymmetrical Electric Field
Hiroshi Matsuura; Tamio Tanikawa; Hiromitsu Takaba; Yutaka Fujiwara
Appl. Surf. Sci., 2004 - Alcohol Polymerization using Electron Emission
Hiroshi Matsuura; Tamio Tanikawa; Hiromitsu Takaba; Yutaka Fujiwara
Appl. Surf. Sci., 2004 - Fixing Atmospheric Nitrogen in Alcohol during Plasma-induced Alcohol Polymerization
Hiroshi Matsuura; Tamio Tanikawa; Hiromitsu Takaba; Yutaka Fujiwara
J. Phys. Chem. B, 2004 - Prediction of Ideal Permeability of Hydrocarbons through an MFI-Type Zeolite Membrane by a Combined Method Using Molecular Simulation Techniques and Permeation Theory
Ryo Nagumo; Hiromitsu Takaba; Shin-Ichi Nakao
Journal of Physical Chemistry B, 25 Dec. 2003 - Estimation of Inorganic Gas Permeability through an MFI-Type Silicalite Membrane by a Molecular Simulation Technique Combined with Permeation Theory
Ryo Nagumo; Hiromitsu Takaba; Shigejirou Suzuki; Shin-ichi Nakao
Microporous and Mesoporous Materials, Nov. 2001, [Reviewed] - Molecular Dynamics Calculations of CO2/N2 Mixture through the NaY Type Zeolite Membrane
Koichi Mizukami; Hiromitsu Takaba; Yasunori Kobayashi; Yasunori Oumi; Rodion V. Belosludov; Seiichi Takami; Momoji Kubo; Akira Miyamoto
J. Membrane Sci., 2001, [Reviewed] - Estimation of Gas Permeability of a Zeolite Membrane, Based on a Molecular Simulation Technique and Permeation Model
Shigejirou Suzuki; Hiromitsu Takaba; Takeo Yamaguchi; Shin-Ichi Nakao
Journal of Physical Chemistry B, 09 Mar. 2000 - Tight-Binding Molecular Dynamics Study of Hydrogen Molecule inside Silicon Crystal
Hiromitsu Takaba; Akira Endou; Aruba Yamada; Momoji Kubo; Kazuo Teraishi; Kazutaka G. Nakamura; Kunie Ishioka; Masahiro Kitajima; Akira Miyamoto
Jpn. J. Appl. Phys., 2000, [Reviewed] - Homoepitaxial Growth Mechanism of ZnO(0001): Molecular-Dynamics Simulations
Momoji Kubo; Yasunori Oumi; Hiromitsu Takaba; Abhijit Chatterjee; Akira Miyamoto; Masashi Kawasaki; Mamoru Yoshimoto; Hideomi Koinuma
Phys. Rev. B, 2000, [Reviewed] - Development of Dual Ensemble Monte Carlo Program and Its Application to the CO2/N2 Separation
Yasunori Kobayashi; Koichi Mizukami; Yasunori Oumi; Hiromitsu Takaba; Momoji Kubo; Kazuo Teraishi; Akira Miyamoto
Mol. Simul., 2000, [Reviewed] - Molecular Modelling of Adsorption and Diffusion Process in Zeolites in Relevance to Environmental Protection
R. Vetrivel; R. C. Deka; S. B. Waghmode; S. Sivasanker; K. Mizukami; H. Takaba; M. Kubo; A. Miyamoto
Stud. Surf. Sci. Catal., 1999, [Reviewed] - Chemical Vapor Deposition Process on the ZSM-5(010) Surface as Investigated by Molecular Dynamics
Momoji Kubo; Yasunori Oumi; Hiromitsu Takaba; Abhijit Chatterjee; Akira Miyamoto
J. Phys. Chem. B, 1999, [Reviewed] - Tight-Binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface
Aruba Yamada; Akira Endou; Hiromitsu Takaba; Kazuo Teraishi; S. Salai; Cheettu Ammal; Momoji Kubo; Kazutaka G. Nakamura; Masahiro Kitajima; Akira Miyamoto
Jpn. J. Appl. Phys., 1999, [Reviewed] - Application of Integrated Computational Chemistry System to the Design of Inorganic Membranes
Hiromitsu Takaba; Koichi Mizukami; Yasunori Oumi; Momoji Kubo; Abhijit Chatterjee; Adil Fahmi; Akira Miyamoto
Catal. Today, 1999, [Reviewed] - Integrated Computational Chemistry Study for Zeolite Microporous Materials
Akira Miyamoto; Abhijit Chatterjee; Momoji Kubo; Hiromitsu Takaba; Yasunori Oumi
Res. Chem. Intermediates, 1998, [Reviewed], [Invited] - Permeation Dynamics of Small Molecules through Silica Membranes: Molecular Dynamics Study
Hiromitsu Takaba; Koichi Mizukami; Momoji Kubo; Adil Fahmi; Akira Miyamoto
AIChE J., 1998, [Reviewed] - Molecular Dynamics Simulations on Oxygen Ion Diffusion in Strained YSZ/CeO2 Superlattice
Ken Suzuki; Akira Endou; Ryuji Miura; Yasunori Oumi; Hiromitsu Takaba; Momoji Kubo; Abhijit Chatterjee; Adil Fahmi; Akira Miyamoto
Appl. Surf. Sci., 1998, [Reviewed] - The Dynamics Study of Metallocene Catalyst Using Molecular Dynamics
Takeshi Sato; Yasunori Oumi; Hiromitsu Takaba; Momoji Kubo; Abhijit Chatterjee; Kazuo Teraishi; Akira Miyamoto
Appl. Surf. Sci., 1998, [Reviewed] - Quantum Chemical Study on the Oxidation Process of a Hydrogen Terminated Si Surface
Kazuo Teraishi; Hiromitsu Takaba; Aruba Yamada; Akira Endou; Isao Gunji; Abhijit Chatterjee; Momoji Kubo; Akira Miyamoto; Kazutaka Nakamura; Masahiro Kitajima
J. Chem. Phys., 1998, [Reviewed] - Molecular Dynamics Simulation of Enhanced Oxygen Ion Diffusion in Strained Yttria-Stabilized Zirconia
Ken Suzuki; Momoji Kubo; Yasunori Oumi; Ryuji Miura; Hiromitsu Takaba; Adil Fahmi; Abhijit Chatterjee; Kazuo Teraishi; Akira Miyamoto
Appl. Phys. Lett., 1998, [Reviewed] - Application of Integrated Computer Simulation Approach to Solid Surfaces and Interfaces
Abhijit Chatterjee; Momoji Kubo; Kazuo Teraishi; Hiromitsu Takaba; Yasunori Oumi; Akira Miyamoto
Catal. Surveys from Jpn., 1998, [Reviewed], [Invited] - Application of integrated computational chemistry system to the design of inorganic membranes
Hiromitsu Takaba; Koichi Mizukami; Momoji Kubo; Adil Fahmi; Akira Miyamoto
ACS Division of Petroleum Chemistry, Inc. Preprints, Feb. 1997 - Recent developments in surface chemistry
Hiroyuki Tamura; Ryuji Miura; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
Japanese Journal of Tribology, 1997 - Recent developments in surface chemistry
H Tamura; R Miura; H Takaba; M Kubo; A Miyamoto
JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS, 1997 - Atomistic Mechanism of the Adsorption of CFCs in Zeolites as Investigated by Monte Carlo Simulation
Koichi Mizukami; Hiromitsu Takaba; Yasunori Oumi; Masahiko Katagiri; Momoji Kubo; Andras Stirling; Akira Miyamoto
Stud. Surf. Sci. Catal., 1997, [Reviewed] - Permeability of Ar and He through an Inorganic Membrane: A Molecular Dynamics Study
Koichi Mizukami; Hiromitsu Takaba; Nobuyasu Ito; Momoji Kubo; Adil Fahmi; Akira Miyamoto
Appl. Surf. Sci., 1997, [Reviewed] - Grand Canonical Monte Carlo Simulation of the Adsorption of CO2 on Silicalite and NaZSM-5
Akiyasu Hirotani; Koichi Mizukami; Ryuji Miura; Hiromitsu Takaba; Takeshi Miya; Adil Fahmi; Andras Stirling; Momoji Kubo; Akira Miyamoto
Appl. Surf. Sci., 1997, [Reviewed] - Molecular Dynamics Simulation of iso- and n-Butane Permeations through a ZSM-5 Type Silicalite Membrane
Hiromitsu Takaba; Ryo Koshita; Koichi Mizukami; Yasunori Oumi; Nobuyasu Ito; Momoji Kubo; Adil Fahmi; Akira Miyamoto
J. Membrane Sci., 1997, [Reviewed] - Computational studies on the design of synthetic sorbents for selective adsorption of molecules
R Vetrivel; H Takaba; R Katagiri; M Kubo; A Miyamoto
ADSORPTION ON NEW AND MODIFIED INORGANIC SORBENTS, 1996, [Reviewed] - Molecular Simulation of the Desorption Process on Solid Surfaces under Vacuum and Supercritical Conditions
Hiromitsu Takaba; Masahiko Katagiri; Momoji Kubo; Rajappan Vetrivel; Ewa Broclawik; Akira Miyamoto
Surf. Sci., 1996, [Reviewed] - 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
Hiromitsu Takaba; Koichi Mizukami; Momoji Kubo; Andras Stirling; Akira Miyamoto
J. Membrane Sci., 1996, [Reviewed] - Molecular Design of Carbon Nanotubes for the Separation of Molecules
Hiromitsu Takaba; Masahiko Katagiri; Momoji Kubo; Rajappan Vetrivel; Akira Miyamoto
Microporous Mater., 1995, [Reviewed] - Theoretical Studies on the Affinity of CO2 and N2 Molecules to Solid Surface
Hiromitsu Takaba; Masahiko Katagiri; Momoji Kubo; Rajappan Vetrivel; Ewa Bloclawik; Akira Miyamoto
Energy Convers. Mgmt., 1995, [Reviewed] - Atomistic Role of Entrainer Molecules in the Supercritical Extraction Process as Visualized by Molecular Dynamics and Computer Graphics
Hiromitsu Takaba; Masahiko Katagiri; Koichi Mizukami; Ryuji Miura; Ewa Broclawik; Momoji Kubo; Akira Miyamoto
Proc. Intern. Conf. Solvo-Thermal React., 1994, [Reviewed]
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2020 - コンピュータ化学の膜分離への応用
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2018 - 新規逆浸透膜の開発を目指した細孔径の異なる超分子膜の透水性の予測シミュレーション
2017 - マテリアルインフォマティクスを応用した計算化学的材料研究
2017 - 超分子ポリマーを利用した新規高効率水透過膜の創製
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2016 - 結晶構造からの物性予測：計算化学融合材料インフォマティクスによる新規蛍光体構造の探索
2016 - 理論と実験の架け橋
2015 - LED用新規Eu2＋付活蛍光体母体構造の理論スクリーニング 計算化学による蛍光体発光特性の予測
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2014 - Modeling and simulation
2014 - 化学工学に展開する量子化学計算 材料劣化への量子化学計算の応用:燃料電池用電解質膜の劣化
Jun. 2013 - Finding New Eu2+ Doped Phosphors for Light-Emitting Diodes by Computational Chemistry
Hiromitsu Takaba; Ryota Matsui
IDW'13 The 20th International Display Workshops Final Program, 2013 - Experiment-Integrated Multi-scale, Multi-physics Computational Chemistry Methods for Silicon-Materials and Devices
MIYAMOTO Akira; NAGUMO Ryo; MIURA Ryuji; SUZUKI Ai; TSUBOI Hideyuki; HATAKEYAMA Nozomu; TAKABA Hiromitsu; KOZAWA Sumio
Technical report of IEICE. SDM, 13 Oct. 2011 - A Large Scale Quantum Chemistry Study on the Pt/Support Interaction
JUNG Sunho; NAGUMO Ryo; MIURA Ryuji; SUZUKI Ai; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; MIYAMOTO Akira
10 Mar. 2011 - Molecular modeling of supported precious metal catalyst for the reduction of automobile exhaust: A quantum chemical molecular dynamics study
Farouq Ahmed; Ryo Nagumo; Ryuji Muira; Suzuki Ai; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
ACS National Meeting Book of Abstracts, 2011 - Development of Automated System of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method and Oxidation Simulation of Silicon Surfaces
TSUBOI Hideyuki; INABA Kenji; ISE Mariko; HAYASHI Yukie; SUZUKI Yuka; SATO Hiromi; OBARA Yukiko; NAGUMO Ryou; MIURA Ryuji; SUZUKI Ai; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; MIYAMOTO Akira
IEICE technical report, 04 Nov. 2010 - Dry, Wet and Radical Oxidation Simulation of Silicon Surface Using Automated System of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method
TSUBOI Hideyuki; ISE Mariko; HAYASHI Yukie; SUZUKI Yuka; SATO Hirimi; OBARA Yukiko; INABA Kenji; NAGUMO Ryou; MIURA Ryuji; SUZUKI Ai; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; MIYAMOTO Akira
Technical report of IEICE. SDM, 14 Oct. 2010 - Study on Electron Transfer in Light-Emitting Polymer/Cathode Interface by Luminescence Computational Chemistry
YAMASHITA Itaru; ONUMA Hiroaki; NAGUMO Ryo; MIURA Ryuji; SUZUKI Ai; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; MIYAMOTO Akira
Technical report of IEICE. SDM, 14 Oct. 2010 - Sintering Inhibition Mechanisms of Pt on Ceria Surface Using Ultra Accelerated Quantum Chemical Molecular Dynamics Study
ALAM Md. K.; MIURA R.; SUZUKI A.; TSUBOI H.; HATAKEYAMA N.; ENDOU A.; TAKABA H.; KUBO M.; MIYAMOTO A.
04 Sep. 2010 - Theoretical Prediction of gamma Value of Protecting Layer Using Computational Quantum Chemistry
Nozomu Hatakeyama; Ryo Nagumo; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Akira Endou; Hiromitsu Takaba; Hiroshi Kajiyama; Akira Miyamoto
Proceedings of Future PDP Forum 2010, 21 Aug. 2010, [Invited] - Development of quantum efficiency simulator for phosphors and its application to Eu2+-doped SrS
Hiroaki Onuma; Itaru Yamashita; Ryo Nagumo; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
Proceedings of International Meeting on Information Display, 2010 - Computational study on cation effects on emission wavelength of Ca 1-xMxAlSiN3:Eu2+ (M=Li,Na,Mg,Sr,Ba,Y,La)
Hiroaki Onuma; Itaru Yamashita; Ryo Nagumo; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
Proceedings of International Meeting on Information Display, 2010 - Study of Carrier Injection in PDOF/Ca Interface by using Carrier Transfer Simulation Method
Itaru Yamashita; Hiroaki Onuma; Ryo Nagumo; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto''
IDW'10: PROCEEDINGS OF THE 17TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3, 2010, [Reviewed] - A Computational Chemistry Study on Relationship between Crystal Structure and Emission Property of Eu2+-doped Phosphors
Hiroaki Onuma; Itaru Yamashita; Ryo Nagumo; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
IDW'10: PROCEEDINGS OF THE 17TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3, 2010, [Reviewed] - Computational Screening of Host Crystal for Phosphors: Correlation of Eu2+ Emission Wavelength with Stoichiometry
Hiroaki Onuma; Daiki Yoshihara; Itaru Yamashita; Ryo Nagumo; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto
IDW'10: PROCEEDINGS OF THE 17TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3, 2010, [Reviewed] - 触媒の劣化シミュレーション
2010 - Oxy-nitridation Simulation of Silicon Surface Using Automated System of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method
TSUBOI Hideyuki; SUZUKI Ai; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; MIYAMOTO Akira
Technical report of IEICE. SDM, 22 Oct. 2009 - An Analysis of Carrier Transfer in Conjugated Polymers by Luminescence Computational Chemistry
YAMASHITA Itaru; SERIZAWA Kazumi; ONUMA Hiroaki; SUZUKI Ai; MIURA Ryuji; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; MIYAMOTO Akira
Technical report of IEICE. SDM, 22 Oct. 2009 - Influence Analysis of Marangoni Convection on Nanoskeleton Formation
Nozomu Hatakeyama; Hokuto Hata; Mari Onodera; Yukie Hayashi; Yusuke Sato; Kotaro Okushi; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Toshio Sakai; Takeshi Endo; Hideki Sakai; Masahiko Abe; Naoto Hanyu; Hiroshi Fukui; Eiko Yamamoto; Naokiyo Koshikawa; Akira Miyamoto
Journal of The Japan Society of Microgravity Application, 19 Oct. 2009 - Multiscale Simulation Based on Experimental-Integrated Computational Chemistry for Nanoskeleton Synthesis
Nozomu Hatakeyama; Kotaro Okushi; Mari Onodera; Yukie Hayashi; Yusuke Sato; Hokuto Hata; Ryuji Miura; Ai Suzuki; Hideyuki Tsuboi; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Toshio Sakai; Takeshi Endo; Hideki Sakai; Masahiko Abe; Naoto Hanyu; Hiroshi Fukui; Eiko Yamamoto; Naokiyo Koshikawa; Akira Miyamoto
Journal of The Japan Society of Microgravity Application, 19 Oct. 2009 - 123 Tribochemical Reaction Dynamics Simulation by SCF-Tight-Binding Quantum Chemical Molecular Dynamics
KUBO Momoji; ONODERA Tasuku; HAYASHI Kentaro; SHIMAZAKI Tomomi; SUZUKI Ai; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; MIYAMOTO Akira
The Computational Mechanics Conference, 10 Oct. 2009 - Proposal of Performance Index for Microstructure Optimization of Solid Oxide Fuel Cell Anode based on Porous Structure Simulator
KOYAMA Michihisa; OGURA Teppei; NAGUMO Ryo; ISHIMOTO Takayoshi; FUKUNAGA Hiroshi; SUZUKI Ai; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; MIYAMOTO Akira
觸媒 = Catalyst, 10 Sep. 2009 - Electronic Structure Calculation and QSPR Analysis of Eu2+-doped Oxide Phosphors: Relationship between Emission Wavelength and Crystal Structure
ONUMA HIROAKI; YAMASHITA ITARU; SERIZAWA KAZUMI; LUO YI; SUZUKI AI; SAHNOUN RIADH; TSUBOI HIDEYUKI; HATAKEYAMA NOZOMU; ENDOU AKIRA; TAKABA HIROMITSU; DEL CARPIO CARLOS A; KUBO MOMOJI; MIYAMOTO AKIRA; TANNO HIROAKI; KAJIYAMA HIROSHI; KOYAMA MICHIHISA
Dig Tech Pap SID Int Symp (Soc Inf Disp), Jun. 2009 - Theoretical Investigation on Counter ion Directed Asymmetric Gold Catalyzed Hydroamination : Reaction Mechanism and Origin of Enantioselectivity
MALANI H.; SUZUKI A.; SAHNOUN R.; KOYAMA M.; TSUBOI H.; HATAKEYAMA N.; ENDOU A.; TAKABA H.; DEL CARPIO C. A.; KUBO M.; MIYAMOTO A.
10 Mar. 2009 - Development and application of 3-D simulator for sintering and grain growth
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
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Mar. 2009 - Development of novel method based on quantum chemistry calculation for analysis of carrier transfer in light emitting layers
Itaru Yamashita; Kazumi Serizawa; Hiroaki Onuma; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Mark C. Williams; Akira Miyamoto
IDW '09 - Proceedings of the 16th International Display Workshops, 2009 - Development of calculation method for excited energy distribution in photo-excitation equilibrium state
Hiroaki Onuma; Itaru Yamashita; Kazumi Serizawa; Hiroaki Tanno; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Hiroshi Kajiyama; Akira Miyamoto
IDW '09 - Proceedings of the 16th International Display Workshops, 2009 - Computational study for designing high γ protecting layer: Development of a novel γ estimation method based on quantum chemistry
K. Serizawa; H. Onuma; H. Kikuchi; K. Suesada; M. Kitagaki; I. Yamashita; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endou; H. Takaba; M. Kubo; H. Kajiyama; A. Miyamoto
IDW '09 - Proceedings of the 16th International Display Workshops, 2009 - Calculation of viscosities of complex lubricants using ultra-accelerated quantum chemical molecular dynamics
Ugur Mart; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Carlos A. Del Carpio; Akira Miyamoto
World Tribology Congress 2009 - Proceedings, 2009 - Development of novel quantum chemical molecular dynamics simulator and its application to tribochemistry
Akira Endou; Tasuku Onodera; Ai Suzuki; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Hiromitsu Takaba; Carlos A. Del Carpio; Momoji Kubo; Akira Miyamoto
World Tribology Congress 2009 - Proceedings, 2009 - Computational chemistry study on tribochemistry of additive-based solid lubrication
Tasuku Onodera; Takanori Kuriaki; Yusuke Morita; Ai Suzuki; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Carlos A. Del Carpio; Clotilde Minfray; Momoji Kubo; Jean-Michel Martin; Akira Miyamoto
World Tribology Congress 2009 - Proceedings, 2009 - Effect of misfit angle on superlubricity of molybdenum disulfide: A computational chemistry study
Yusuke Morita; Tasuku Onodera; Takanori Kuriaki; Ai Suzuki; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Carlos A. Del Carpio; Momoji Kubo; Akira Miyamoto
World Tribology Congress 2009 - Proceedings, 2009 - Modeling the carbon dioxide absorption by alkanolamines using ultra-accelerated quantum chemical molecular dynamics technique
Ismael Mohamed; Riadh Sahnoun; Del Carpio Carlos
2009 - Miyamoto Laboratory, Tohoku University
A. Miyamoto; H. Takaba; C. A. Del Carpio; A. Endou; N. Hatakeyama; H. Tsuboi; A. Suzuki; R. Sahnoun
JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS, 2009 - Luminescence Wavelength Control of CaAlSiN3:Eu2+ by Ca-Replacing: Computational and Experimental Study
H. Onuma; T. Suehiro; A. Suzuki; H. Tsuboi; N. Hatakeyama; A. Endo; H. Takaba; M. Kubo; T. Sato; A. Miyamoto
9th International Meeting on Information Display Digest, 2009 - Applying Ultra Accelerated Quantum Chemical Molecular Dynamics techniques for the evaluation of ligand protein interactions
2009 - 特集：ICOM2008
2009 - 燃料電池の理論評価のための実験融合マルチスケール計算化学手法の開発
2009 - 新しい計算化学的アプローチによる機能性分離材料のシミュレーション
2009 - 膜分離の最新動向--キーワード検索から (特集 分離技術の最新動向)
2009 - Novel Modeling Methodology for Membranes Study
TAKABA Hiromitsu; SUZUKI Ai; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; KUBO Momoji; MIYAMOTO Akira
MEMBRANE, 2009 - 色素増感型太陽電池デバイスの量子論に基づくマルチスケールシミュレータの開発と応用
久保 百司; 扇谷恵; 小野寺真理; 鈴木愛; 古山通久; 坪井秀行; 畠山望; 遠藤明; 高羽洋充; 宮本明
CICSJ Bulletin, 2009 - 燃料電池の理論評価のための実験融合マルチスケール計算化学手法の開発
高羽洋充; 鈴木 愛; 坪井秀行; 畠山 望; 遠藤 明; 久保百司; 宮本 明
燃料電池開発情報センター, 2009 - 新しい計算化学的アプローチによる機能性分離材料のシミュレーション
高羽洋充; 鈴木愛; 坪井秀行; 畠山望; 遠藤明; Del Carpio C.A; 久保百司; 宮本明
分離技術, 2009 - Structure Analysis of Phosphors Materials by Experiment Integrated Computational Chemistry
ONUMA Hiroaki; YAMASHITA Itaru; SERIZAWA Kazumi; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; DEL CARPIO Carlos A.; KUBO Momoji; MIYAMATO Akira
Technical report of IEICE. SDM, 02 Oct. 2008 - Computational Study on Friction Behavior and Nanostructure of Diamond-like Carbon (DLC)
KURIAKI Takanori; MORITA Yusuke; ONODERA Tasuku; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; DEL CARPIO Carlos A.; KUBO Momoji; MIYAMOTO Akira
Technical report of IEICE. SDM, 02 Oct. 2008 - Electron Transport Simulation of Dye-sensitized TiO_2 Electrode based on 3D Porous Structure
OGIYA Kei; LV Chen; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; DEL CARPIO Carlos A.; KUBO Momoji; MIYAMOTO Akira
Technical report of IEICE. SDM, 02 Oct. 2008 - A Computational Chemistry Study on Structure and Carrier Transport Property of Light Emitting Materials
YAMASHITA Itaru; ONUMA Hiroaki; SERIZAWA Kazumi; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; DEL CARPIO Carlos A.; KUBO Momoji; MIYAMATO Akira
Technical report of IEICE. SDM, 02 Oct. 2008 - Development of A Multi-Scale Simulator of Interconnect lifetime and its application to Cu lines
TSUBOI Hideyuki; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; DEL CARPIO Carlos A.; KUBO Momoji; MIYAMOTO Akira
Technical report of IEICE. SDM, 02 Oct. 2008 - 固体高分子形燃料電池触媒層に対するマルチスケール計算化学アプローチ
古山通久; 金 寶英; 服部達哉; 鈴木 愛; サヌーン リアド; 坪井秀行; 畠山 望; 遠藤 明; 高羽洋充; デルカルピオ カルロス; 久保百司; 宮本 明
伝熱, Oct. 2008 - Development and application of the 3D-sintering simulator for predicting aging degradation characteristics of multi-component automobile catalysts
SUZUKI Ai; SATO Ryo; NAKAMURA Katsuyoshi; OKUSHI Kotaro; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; DEL CARPIO Carlos A.; KUBO Momoji; MIYAMOTO Akira
10 Sep. 2008 - Development of ultra-accelerated quantum chemical molecular dynamics method for analysis of dynamics on surfaces of catalysts
ENDOU Akira; INABA Kenji; NAKAMURA Katsuyoshi; SUZUKI Ai; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; TAKABA Hiromitsu; DEL CARPIO Carlos A.; KUBO Momoji; MIYAMOTO Akira
10 Sep. 2008 - Influence of organic functional groups on the electrical properties of carbon black: A theoretical study
Arunabhiram Chutia; Zhigang Zhu; Riadh Sahnoun; Hideyuki Tsuboi; Michihisa Koyama; Nozomu Hatekeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS, Apr. 2008 - Computational chemistry for industrial innovation : applications to catalysts and catalysis
MIYAMOTO Akira; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; DEL CARPIO Carlos A.; KUBO Momoji
10 Mar. 2008 - Molecular dynamics of tribochemical reaction with ZDDP
Jean Martin; Tasuku Onodera; Hideyuki Tsuboi; Akira Endou; Michihisa Koyama; Mozomu Hatakeyama; Hiromitsu Takaba; Suzuki Ai; Clotilde Minfray; Momoji Kubo; Akira Miyamoto
Society of Tribologists and Lubrication Engineers - 2008 Annual Meeting and Exhibition, Extended Abstracts, 2008 - Molecular dynamics and quantum chemical molecular dynamics simulations for the design of MgO protecting layer in plasma display panel
Momoji Kubo; Kazumi Serizawa; Hiromi Kikuchi; Ai Suzuki; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Hiroshi Kajiyama; Tsutae Shinoda; Akira Miyamoto
Proceedings of International Meeting on Information Display, 2008 - Trans-disciplinary approach to molecular modeling and experiment in PDP materials
Hiromitsu Takaba; Kazumi Serizawa; Hiroaki Onuma; Hiromi Kikuchi; Ai Suzuki; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Carlos A. Del Carpio; Momoji Kubo; Hiroshi Kajiyama; Akira Miyamoto
Proceedings of International Meeting on Information Display, 2008 - Theoretical Investigation on Formation of Enantiomerically Pure Compounds using Gold Catalyzed Asymmetric Synthesis
Hema Malani; Riadh Sahnoun; Del Carpio Carlos A
2008 - Study of Carbon Monoxide Oxidation over CeO2 using ultra accelerated quantum chemical molecular dynamics.
Alam Md. Khorshed; Sahnoun Riadh; Del Carpio Carlos A
2008 - Electronic and Electrical Properties of Carbon Blacks: An Ultra Accelerated Quantum Chemical Molecular Dynamics Study
Chutia Arunabhiram; Ismael Mohamed; Sahnoun Riadh; Del Carpio Carlos A.
2008 - Tight-Binding Quantum Chemical Molecular Dynamics Study on the Effect of Dopant on Electrical Mechanism of P-type Transparency Conducting Oxide, SrCu2O2
Riadh Sahnoun; Del Carpio Carlos A
2008 - Using QMMD for the Analysis of Catalytic Function of Subtilisin-like Proteinases
Del Carpio Carlos A.; Sahnoun Riahd
2008 - In silico study on interaction of R249S mutant p53 with DNA by ultra accelerated quantum chemical molecular dynamics program
Shah Rauf; Sahnoun Riadh; Del Carpio Carlos A.
2008 - 多孔質電極設計支援基盤の開発と応用
2008 - Modeling the carbon dioxide absorption by alkanolamines using accelerated quantum chemical molecular dynamics method
Ismael Mohamed; Sahnoun Riadh; Del Carpio Carlos
2008 - 量子論に基づくMgO保護膜の電子放出特性・二次電子放出係数の予測シミュレータの開発
遠藤 明; 芹澤和実; 大沼宏彰; 坪井秀行; 古山通久; 高羽洋充; 久保百司; 梶山博司; 篠田 傅; 宮本 明
月刊ディスプレイ, 2008 - Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate-Iron Oxide Reaction
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; Akira Miyamoto
Tribology Transactions, 2008 - Analysis of Frictional Property of Diamond-like Carbon by New Molecular Dynamics Method
MORITA Yusuke; AODUN Qimuge; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 27 Sep. 2007 - Tight-Binding Quantum Chemical Molecular Dynamics Study on Interfacial Electron Transfer in Dye-Sensitized Anatase (001) Surface
LV Chen; GOVINDASAMY Agalya; OGIYA Kei; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CAEPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 27 Sep. 2007 - A Computational Study on Electron Emission from MgO Protecting Layer for Plasma Display Panel
SERIZAWA Kazumi; ONUMA Hiroaki; KIKUCHI Hiromi; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos; KAJIYAMA Hiroshi; SHINODA Tsutae; MIYAMATO Akira
Technical report of IEICE. SDM, 27 Sep. 2007 - A Quantum Chemical Molecular Dynamics Study on Formation Process of Diamond-Like carbon
QIMUGE Aodun; MORITA Yusuke; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 27 Sep. 2007 - Development of Multi-Scale Electrical Conductivity Simulator with the Joule Heating Module and its Application to Polycrystalline SiO_2
YACAPIN John Paul; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michichisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 27 Sep. 2007 - Theoretic Study of Electronic and Electrical Properties for Nano-Structural ZnO
ZHU Zhigang; CHUTIA Arunabhiram; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; DEL CARPIO Carlos A.; KUBO Momoji; MIYAMOTO Akira
Technical report of IEICE. SDM, 27 Sep. 2007 - Destruction Dynamics and Theoretical Design of MgO Protecting Layer in Plasma Display Panel
KUBO Momoji; SERIZAWA Kazumi; KIKUCHI Hiromi; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; DEL CARPIO Carlos A.; KAJIYAMA Hiroshi; SHINODA Tsutae; MIYAMOTO Akira
Technical report of IEICE. SDM, 27 Sep. 2007 - Theoretical Prediction of Kinetic Properties of MgO by Molecular Dynamics Method
ONUMA Hiroaki; SERIZAWA Kazumi; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO C. A.; KAJIYAMA Hiroshi; SHINODA Tsutae; MIYAMATO Akira
Technical report of IEICE. SDM, 27 Sep. 2007 - Development of Multi-Scale Simulator for Dye-Sensitized Solar Cells
OGIYA Kei; LV Chen; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 27 Sep. 2007 - Development of Multi-Scale Tunnel Current Simulator
TSUBOI Hideyuki; SERIZAWA Kazumi; SUZUKI Ai; SAHNOUN Riadh; KOYAMA Michihisa; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; KAJIYAMA Hiroshi; SHINODA Tsutae; MIYAMOTO Akira
Technical report of IEICE. SDM, 27 Sep. 2007 - Influence of Organic Functional Groups on the Electrical Properties of Carbon Black - A Theoretical Study
CHUTIA A.; ZHU Z.; SAHNOUN R.; TSUBOI H.; KOYAMA M.; HATAKEYAMA N.; ENDOU A.; TAKABA H.; KUBO M.; CARPIO C. A. Del; MIYAMOTO A.
19 Sep. 2007 - Development of a Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics
TSUBOI Hideyuki; OGIYA Kei; CHUTIA Arunabhiram; ZHU Zhigang; LV Chen; SAHNOUN Riadh; KOYAMA Michihisa; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
19 Sep. 2007 - Theoretical Study on Electronic and Electrical Properties of Nano Structural ZnO
ZHU Zhigang; CHUTIA Arunabhiram; SAHNOUN Riadh; TSUBOI Hideyuki; KOYAMA Michihisa; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
19 Sep. 2007 - Development of the multi-scale simulator for the dye-sensitized TiO_2 nanoporous electrode based on quantum chemical calculation
OGIYA Kei; LV Chen; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
19 Sep. 2007 - Computational Chemistry Study of Diamond-like Carbon : Functions and Structure Control by Frictional Force
MORITA Yusuke; SHIBATA Toshiaki; ONODERA Tasuku; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
19 Sep. 2007 - Development of reaction time accelerated molecular dynamics for investigating catalytic reaction in large systems
TAKABA Hiromitsu; HAYASHI Shigekazu; ZHONG Huifeng; MALANI Hema; SAHNOUN Riadh; KOYAMA Michihisa; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
05 Sep. 2007 - Development of Accelerated Electronic Structure Calculation Method for Large-Scale Rare Earth Materials
ENDOU Akira; JUNG Sun-ho; OGIYA Kei; ONUMA Hiroaki; TSUBOI Hideyuki; KOYAMA Michihisa; HATAKEYAMA Nozomu; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A; MIYAMOTO Akira
希土類 = Rare earths, 10 May 2007 - Investigation of Rare-Earth Blue Phosphor BaMgAl_<10>O_<17>:Eu^<2+> Using Tight-Binding Quantum Chemistry Method
ONUMA H; OGIYA K; TSUBOI H; KOYAMA M; HATAKEYAMA N; ENDOU A; TAKABA H; KUBO M; DEL CARPIO C. A; MIYAMOTO A
希土類 = Rare earths, 10 May 2007 - Development of electrical conductivity prediction simulator for large-scale complex systems and its application to catalyst materials
TSUBOI Hideyuki; OGIYA Kei; CHUTIA Arunabhiram; ZHU Zhigang; LV Chen; KOYAMA Michihisa; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
10 Mar. 2007 - Quantum chemical molecular dynamics study on the bond dissociation of excited water molecules
Akira Endou; Ayumi Nomura; Yumiko Sasaki; Keiko Chiba; Hokuto Hata; Hideyuki Tsuboi; Michihisa Koyama; Nozomu Hatakeyama; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Masayoshi Kitada; Shigeki Muroga; Akira Miyamoto
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Mar. 2007 - Quantum molecular dynamics and computational fluid dynamics study on phase change behavior of water under laser irradiation
Hiromitsu Takaba; Ayumi Nomura; Yumiko Sasaki; Keiko Chiba; Hokuto Hata; Hideyuki Tsuboi; Michihisa Koyama; Nozomu Hatakeyama; Akira Endou; Momoji Kubo; Carlos A. Del Carpio; Masayoshi Kitada; Shigeki Muroga; Akira Miyamoto
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Mar. 2007 - 分子動力学法による自由エネルギー計算を利用したナノ細孔内拡散係数予測法の開発
2007 - 連載特集 計算化学シミュレーション講座(第3回)
2007 - Computational chemical investigation of CO2 absorption to alkanolamine solutions
Mart Ugur; Mohamed Isamel; Riadh Sahnoun; Del Carpio Carlos
2007 - Theoretical modeling of the carbon dioxide absorption by alkanolamines
Ismael Mohamed; Mart Ugur; Sahnoun Riadh; Del Carpio Carlos A.
2007 - Temperature Dependency of Host Emission from BaMgAl10O17 and Its Relationship with Geometrical Structure
Hiroaki Onuma; Hiroaki Tanno; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Hiroshi Kajiyama; Tsutae Shinoda; Akira Miyamoto
Proceedings of The 14th International Display Workshops, 2007, [Reviewed] - Development of Large-Scale Quantum Chemical Molecular Dynamics Simulator and Its Application to PDP Materials
Akira Endou; Kazumi Serizawa; Kei Ogiya; Hiroaki Onuma; Tasuku Onodera; Chen Lv; Hiromi Kikuchi; Ai Suzuki; Hideyuki Tsuboi; Michihisa Koyama; Nozomu Hatakeyama; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Hiroshi Kajiyama; Tsutae Shinoda; Akira Miyamoto
Proceedings of The 14th International Display Workshops, 2007, [Reviewed] - Effect of Surface Contamination on Destruction and Recrystallization Dynamics of MgO Protecting Layer in Plasma Display Panel by Molecular Dynamics Simulation Method
Momoji Kubo; Kazumi Serizawa; Hiromi Kikuchi; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Carlos A. Del Carpio; Hiroshi Kajiyama; Tsutae Shinoda; Akira Miyamoto
Proceedings of The 14th International Display Workshops, 2007, [Reviewed] - Development of Monta Program for Material and Process Design in Organic Electroluminescence and Plasma Display Panel
TAKABA HIROMITSU; SETOGAWA HIROSHI; KIKUCHI HIROMI; HAYASHI YUKIE; OGIYA KEI; ONUMA HIROAKI; LV CHEN; RIADH SAHNOUN; KOYAMA MICHIHISA; TSUBOI HIDYUKI; HATAKEYAMA NOZOMU; ENDOU AKIRA; KUBO MOMOJI; DEL CARPIO CARLOS A; KAJIYAMA HIROSHI; SHINODA TSUTAE; MIYAMOTO AKIRA
Proc Int Disp Workshops, 2007 - タンパク質間相互作用推定および評価のためのコンピュータシステムMIAXの応用
Carlos A. Del Carpio; 古山通久; 坪井秀行; 畠山 望; 遠藤 明; 高羽洋充; 久保百司; 一石英一郎; 宮本 明
生体の科学, 2007 - Computational Chemistry in Proton Exchange Membrane for Polymer Electrolyte Fuel Cells
KOYAMA Michihisa; SASAKI Kenji; TSUBOI Hideyuki; HATAKEYAMA Nozomu; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
MEMBRANE, 2007 - シミュレーションによる材料設計技術
2007 - 計算化学によるトライボロジー現象の解明
2007 - 量子分子動力学法と多孔質シミュレータによる固体高分子形燃料電池電極の理論設計
古山通久; 服部達哉; 鍾 慧峰; 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
電気化学および工業物理化学, 2007 - シミュレーションによる材料設計技術
高羽洋充; 古山通久; 坪井秀行; 畠山 望; 遠藤 明; 久保百司; Carlos A. Del Carpio; 宮本 明
化学工学, 2007 - 計算化学によるトライボロジー現象の解明
宮本 明; 森田祐輔; 小野寺拓; 坪井秀行; 古山通久; 畠山 望; 遠藤 明; 高羽洋充; Carlos A. Del Carpio
トライボロジー学会先端講座テキスト, 2007 - Theoretical study on the electrical properties of conducting carbon based materials
CHUTIA Arunabhiram; ZHU Zhigang; TSUBOI Hideyuki; KOYAMA Michihisa; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; MIYAMOTO Akira
Technical report of IEICE. SDM, 28 Sep. 2006 - Dielectric Breakdown Simulation by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
ZHU Zhigang; CHUTIA Arunabhiram; TSUBOI Hideyuki; KOYAMA Michihisa; ENDOU Akira; TAKABA Hiromitsu; DEL CARPIO Carlos A.; KUBO Momoji; MIYAMOTO Akira
Technical report of IEICE. SDM, 28 Sep. 2006 - A Theoretical Approach for Developing New p-Type Transparent Conducting Metal Oxide
LV Chen; GOVINDASAMY Agalya; TSUBOI Hideyuki; KOYAMA Michihisa; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 28 Sep. 2006 - Destruction Dynamics and Recrystallization Process of MgO Protecting Layer in Plasma Display Panel
KUBO Momoji; KIKUCHI Hiromi; TSUBOI Hideyuki; KOYAMA Michihisa; ENDOU Akira; TAKABA Hiromitsu; DEL CARPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 28 Sep. 2006 - Development of Constraint Algorithm for Electron Number for Rare Earth Materials and Its Application to Tight-Binding Quantum Chemical Molecular Dynamics Calculations
ENDOU Akira; ONUMA Hiroaki; TSUBOI Hideyuki; KOYAMA Michihisa; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 28 Sep. 2006 - Development a New Quantum Chemistry Method for Theoretical Design of Rare Earth Phosphors and Application for Electronic Structure Calculation of Blue Phosphor BaMgAl_<10>O_<17>:Eu^<2+>
ONUMA Hiroaki; TSUBOI Hideyuki; KOYAMA Michihisa; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; CALROS Del Carpio; MIYAMATO Akira
IEICE technical report, 28 Sep. 2006 - Carrier Mobility Estimation of Anatase TiO_2 Using Accelerated Quantum Chemical Molecular Dynamics Method
OGIYA Kei; TSUBOI Hideyuki; KOYAMA Michihisa; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 28 Sep. 2006 - Application of Electrical Conductivity Inference to the Evaluation of Electrical Conductivity of Electronic Devices and the Computation of Thermal Conductivity based on Wiedemann-Franz Law
TSUBOI Hideyuki; SUZUKI Hideto; OGIYA Kei; ARUNABIHIRAM Chutia; ZHU Zhigang; LV Chen; KOYAMA Michihisa; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 28 Sep. 2006 - Molecular Dynamics Simulation on the Growth and Properties of Diamond Like Carbon
SHIBATA Toshiaki; TAKAHASHI Shuko; MIURA Ryuji; TSUBOI Hideyuki; KOYAMA Michihisa; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
Technical report of IEICE. SDM, 28 Sep. 2006 - Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
ZHU Zhigang; CHUTIA Arunabhiram; TSUBOI Hideyuki; KOYAMA Michihisa; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; SELVAM Parasuraman; MIYAMOTO Akira
13 Sep. 2006 - Development of A Combined Thermal Conductivity Prediction Simulator Including Conduction Electron and Lattice Vibration Effects
TSUBOI Hideyuki; ARUNABHIRUN Chutia; ZHU Zhigang; LV Chen; KOYAMA Michihisa; ENDOU Akira; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
13 Sep. 2006 - Development of Accelerated Large-Scale Electronic Structure Calculation Program for Designing of Rare Earth Phosphors
ENDOU Akira; ONUMA Hiroaki; LV Chen; GOVINDASAMY Agalya; TSUBOI Hideyuki; KOYAMA Michihisa; TAKABA Hiromitsu; KUBO Momoji; DEL CARPIO Carlos A.; MIYAMOTO Akira
13 Sep. 2006 - 水素分離膜モジュール設計支援技術の開発
2006 - 連載特集 計算化学シミュレーション講座(第２回)
2006 - 計算化学を用いたセラミックス膜の気体透過機構の解明と性能予測法に関する研究
2006 - 化学工学年鑑2006 2.3計算機の高度利用
2006 - 連載特集 計算化学シミュレーション講座(第１回)
2006 - 反応表現機能付き分子動力学計算によるアミン溶液のCO2吸収反応シミュレーション
栗原悠; 浅沼夏奈; 岩渕翼; ユッセフ モハメドイスマエル; 坪井秀行; 古山通久; 畠山望; 遠藤明; 高羽洋充; 久保百司; DEL CARPIO Carlos; 清水信吉; 宮本明
分子シミュレーション討論会講演要旨集, 2006 - Theoretical Study of PDP Materials
Akira Miyamoto; Hiroaki Onuma; Hiromi Kikuchi; Hideyuki Tsuboi; Michihisa Koyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Parasuraman Selvam; Hiroshi Kajiyama
Proceedings of 6th International Meeting Information Display / 5th International Display Manufacturing Conference, 2006, [Reviewed] - A Theoretical Analysis of Mid-Gap States of MgO Protecting Layer in PDP
Akira Endou; Hiromi Kikuchi; Hideyuki Tsuboi; Michihisa Koyama; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Hiroshi Kajiyama; Tsutae Shinoda; A. Miyamoto
Proceedings of The 13th International Display Workshops, 2006, [Reviewed] - Destruction and Recrystallization Dynamics of MgO Protecting Layer in Plasma Display Panel by Molecular Dynamics and Quantum Chemical Molecular Dynamics Methods
KUBO MOMOJI; KIKUCHI HIROMI; TSUBOI HIDEYUKI; KOYAMA MICHIHISA; ENDOU AKIRA; TAKABA HIROMITSU; DEL CARPIO CARLOS A; KAJIYAMA HIROSHI; SHINODA TSUTAE; MIYAMOTO AKIRA
Proc Int Disp Workshops, 2006 - A Molecular Dynamics study on Eu Doped a BaMgAl10O17: Influence o Defects, Humidity, and Surface on Geometrical Structure
ONUMA HIROAKI; TANNO HIROAKI; TSUBOI HIDEYUKI; KOYAMA MICHIHISA; ENDOU AKIRA; TAKABA HIROMITSU; KUBO MOMOJI; DEL CARPIO CARLOS A; KAJIYAMA HIROSHI; SHINODA TSUTAE; MIYAMOTO AKIRA
Proc Int Disp Workshops, 2006 - Large-scale Electronic Structure Calculation of Eu Doped a BaMgAl10O17: Effects of Defects on Its Luminescence Properties
ONUMA HIROAKI; TANNO HIROAKI; TSUBOI HIDEYUKI; KOYAMA MICHIHISA; ENDOU AKIRA; TAKABA HIROMITSU; KUBO MOMOJI; DEL CARPIO CARLOS A; KAJIYAMA HIROSHI; SHINODA TSUTAE; MIYAMOTO AKIRA
Proc Int Disp Workshops, 2006 - 基礎講座：統合化計算化学手法による燃料電池材料設計 第五回：SCF-Tight-Binding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
2006 - 基礎講座：統合化計算化学手法による燃料電池材料設計 第六回：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
2006 - 基礎講座：統合化計算化学手法による燃料電池材料設計 第五回：SCF-Tight-Binding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
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
燃料電池, 2006 - 基礎講座：統合化計算化学手法による燃料電池材料設計 第六回：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
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
燃料電池, 2006 - 化学工学年鑑2005 2.3計算機の高度利用
2005 - PFG-NMR法で探るPolycrystalline ゼオライト膜での拡散メカニズム
2005 - ゼオライト膜の透過性の理論計算
2003 - 膜分離への応用－分子シミュレーションによる膜透過性の予測―
2003 - 分離技術の基礎実験講座 膜分離編
2002 - 未利用エネルギーを利用した高温淡水化プロセス
2002 - 計算化学による無機分離膜の分子設計
水上 浩一; 高羽 洋充; 小林 泰則; 近江 靖則; 高見 誠一; 久保 百司; 宮本 明
化学工学シンポジウムシリーズ, May 1999 - 分子シミュレーションによる無機膜の透過機構の解明
1999 - Periodic Boundary Quantum Chemical Study on ZnO Ultra-violet Laser Emitting Materials
Yasunori Oumi; Hiromitsu Takaba; S. Salai; Cheettu Ammal; Momoji Kubo; Kazuo Teraishi; Akira Miyamoto; Masashi Kawasaki; Mamoru Yoshimoto; Hideomi Koinuma
Jpn. J. Appl. Phys., 1999 - 分子動力学法を用いた触媒研究
高羽洋充; 近江靖則; 久保百司; 寺石和夫; 宮本 明
触媒, 1998 - 気体分離膜開発支援のための新規モンテカルロ手法の開発
小林泰則; 高羽洋充; 水上浩一; 近江靖則; 久保百司; 寺石和夫; 宮本 明
ケミカルエンジニヤリング, 1998 - Application of integrated computational chemistry system to the design of inorganic membranes.
H Takaba; K Mizukami; M Kubo; A Fahmi; A Miyamoto
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Apr. 1997 - The influence of film thickness and molecular structure of lubricants on friction properties: A molecular dynamics study.
田村宏之; 吉田宗生; CHUNG Y; 三浦隆治; 高羽洋充; 久保百司; CHATTERJEE A; 宮本明
応用物理学会学術講演会講演予稿集, 1997 - The Relationship between Structure of Lubricant Molecules and Friction Properties. Molecular Dynamics Study.
田村宏之; 吉田宗生; 三浦隆治; 高羽洋充; 久保百司; FAHMI A; 宮本明; CHUNG Y-M
日本化学会講演予稿集, 1997 - Examination of frictional property of lubricating film of order of molecule by molecular dynamics.
田村宏之; 吉田宗生; 鄭英ぼ; 三浦隆治; 高羽洋充; 寺石和夫; 久保百司; CHATTERJEE A; 宮本明
表面科学講演大会講演要旨集, 1997 - The mobility of molecules on external zeolite surface-a computer simulation study.
近江靖則; 田村宏之; 高羽洋充; 久保百司; CHATTERJEE A; 宮本明; 小宮山政晴
日本化学会講演予稿集, 1997 - Molecular Dynamics Simulation for Friction of Lubricant Molecules.
田村宏之; 吉田宗生; 三浦隆治; 高羽洋充; 久保百司; 宮本明
日本機械学会計算力学講演会講演論文集, 1997 - Effects of film thickness of lubricants on frictional characteristics. Examination by molecular dynamics method.
田村宏之; 吉田宗生; 三浦隆治; CHUNG Y-M; 高羽洋充; 久保百司; 宮本明
化学工学会秋季大会研究発表講演要旨集, 1997 - 分子動力学シミュレ－ションについて
久保百司; 三浦隆治; 高羽洋充; 片桐昌彦; 宮本 明
ケミカルエンジニヤリング, 1995 - 超臨界抽出過程の分子シミュレーション
宮本 明; 高羽洋充; 久保百司; Rajappan Vetrivel
分離技術, Oct. 1994 - CGによる超臨界抽出過程の視覚化と分子シミュレーション
宮本 明; 高羽洋充; 片桐昌彦; 久保百司; Rajappan Vetrivel
化学工学, Jun. 1994 - 金属酸化物表面のエピタキシャル成長過程の分子シミュレーション
宮本 明; 高羽洋充; 久保百司
化学工学, May 1993
Lectures, oral presentations, etc.
- 分子構造生成モデルと計算化学による新規CO2分離用高分子膜構造の探索
Nov. 2025 - 分子動力学法によるRO膜における中性溶質の透過経路の解明
Nov. 2025 - RO膜表面におけるスケール生成評価シミュレータの開発
Nov. 2025 - 分子動力学法によるポリスルホン膜細孔内の水の誘電率の推算
01 Nov. 2025 - ゼオライト膜の欠陥構造がガス透過性に与える影響
01 Nov. 2025 - マテリアルズ・インフォマティクスを利用した高Naイオン伝導性ポリマー構造の探索
01 Nov. 2025 - 混合マトリックス膜におけるフィラー界面構造がCO2分離に及ぼす影響の解明
31 Oct. 2025 - 生成モデルによる広い発光波長領域を有する白色LED用蛍光体の構造探索
31 Oct. 2025 - 階層的生成モデルを利用した高効率CO2ガス分離用ポリイミド膜の理論設計
18 Sep. 2025 - 復帰突然変異試験の予測モデルのための新しい特徴量の提案
16 Sep. 2025 - 機械学習による広い発光波長領域を有する白色LED用蛍光体の構造探索
09 Sep. 2025 - Modeling of rejection of neutral organic compound in RO
Hibiki Sakurai; Hayato Higuchi; Masaya; Miyagawa; Hiromitsu Takaba
15th CONFERENCE OF ASEANIAN MEMBRANE SOCIETY, Aug. 2025 - Theoretical Evaluation of Li Ion Conductivity in Single Ion Conductive Polymers
Naoki Akaike; Yuta Kagawa; Hatato Higuchi; Masaya Miyagawa; Hiromitsu Takaba
15th CONFERENCE OF ASEANIAN MEMBRANE SOCIETY, Aug. 2025 - Dielectric constant of water in nanofiltration membranes investigated by molecular dynamics
Ryo Arii; Hayato Higuchi; Masaya Miyagawa; Hiromitsu Takaba
15th CONFERENCE OF ASEANIAN MEMBRANE SOCIETY, Aug. 2025 - Impact of trace light hydrocarbons in CO2/CH4 mixtures through zoelite membrane
Hayato Chiba; Hayato Higuchi; Masaya Miyagawa; Hiromitsu Takaba
15th CONFERENCE OF ASEANIAN MEMBRANE SOCIETY, Aug. 2025 - Carbon dioxide separation using zeolite membranes investigated by molecular simulation
Hiromitsu Takaba
International Conference on Applied Sciences and Engineering 2025, 10 Jun. 2025 - マテリアルズ・インフォマティクスによる耐ファウリング膜の設計
05 Jun. 2025 - PIP/TMCポリアミド膜における水の誘電率の推算
04 Jun. 2025 - 芳香族ポリアミド膜中における中性溶質分子の拡散機構に関する分子論的研究
04 Jun. 2025 - シングルイオン伝導性ポリマー電解質膜におけるLiイオン伝導度の推算
04 Jun. 2025 - CHAゼオライト膜におけるC2微量成分の影響を考慮したCO2分離性能の予測
04 Jun. 2025 - 仮想的な高効率CO2ガス分離膜構造の透過分子シミュレーション
04 Jun. 2025 - Computational approach to adsorption property and nanostructure in organically-modified 2D interlayer
Masaya Miyagawa; Hiromitsu Takaba
International Chemical Engineering Symposia 2025, 13 Mar. 2025 - 混合マトリックス膜のフィラー界面におけるCO2分離のメカニズム
12 Mar. 2025 - 有機修飾された二次元空間におけるベンゼンの吸着サイトと拡散性
20 Dec. 2024 - 生成モデルによる新規な結晶構造データベースの作成
20 Dec. 2024 - ナノろ過膜細孔中における溶液の誘電率の計算
20 Dec. 2024 - CO2分離用のゼオライト膜におけるC3成分の透過シミュレーション
20 Dec. 2024 - 階層変分オートエンコーダを利用した高効率CO2ガス分離用ポリイミド膜の分子設計
20 Dec. 2024 - 広い発光波長領域を有する白色LED用酸化物蛍光体の構造探索
20 Dec. 2024 - 皮脂を吸着する有機粘土におけるカチオン構造と吸着エネルギーの関係
20 Dec. 2024 - 遺伝毒性試験の機械学習予測モデルの開発
20 Dec. 2024 - MOF混合マトリックス膜の界面構造が分離特性に及ぼす影響の解明
20 Dec. 2024 - MFIゼオライト膜粒界におけるメタノールと水の透過現象の分子シミュレーション
20 Dec. 2024 - 計算化学による層状複水酸化物のアニオン吸着現象の探究
20 Dec. 2024 - 深層学習「潜在空間」を利用した分離膜設計
29 Nov. 2024 - 酸素12員環ゼオライト膜におけるアンモニア分離メカニズム
28 Nov. 2024 - 芳香族系ポリアミド膜中における溶質分子の溶解特性
28 Nov. 2024 - 低ファウリング高分子構造の予測とMDによる評価
28 Nov. 2024 - 機械学習や分子シミュレーションによるCO2分離材料の設計とその活用
26 Nov. 2024, [Invited] - グラフニューラルネットワークによる分子動力学法の高速化
23 Nov. 2024 - Important Structural Features to Enhance Na-Ionic Conductivity in Single-Ion-Conducting Polymer Electrolytes
Yuta Kagawa; Masaya Miyagawa; Hiromitsu Takaba
Pacific Rim Meeting on Electrochemical and Solid State Science (PRiME2024), 09 Oct. 2024 - Exploration of Novel Crystal Structures of Narrow Band Phosphors By Deep Learning Generative Model
Masaya Abe; Hiromitsu Takaba
Pacific Rim Meeting on Electrochemical and Solid State Science (PRiME2024), 08 Oct. 2024 - 深層学習と生成AIを応用した分離膜構造の設計
24 Sep. 2024, [Invited] - 酸窒化物蛍光体の構造生成AIとナローバンド蛍光体への応用
17 Sep. 2024 - ポリアミド系ナノろ過膜細孔における溶媒分子の誘電率の計算
13 Sep. 2024 - 階層変分オートエンコーダによる新規ポリマー膜の分子構造生成
13 Sep. 2024 - CHA膜を用いたCO2分離における軽質炭化水素の影響
13 Sep. 2024 - 非平衡分子動力学法によるシングルイオン伝導性ポリマーのイオン伝導度の推算
12 Sep. 2024 - 算化学による二次元空間へのカフェイン吸着における水の拡散ダイナミクスの探究
11 Sep. 2024 - 粒界制御型MFI膜におけるメタノール選択透過のメカニズム
11 Sep. 2024 - 量子化学計算による柔軟な骨格を有する層状ケイ酸塩の吸着挙動の探究
04 Sep. 2024 - 分子シミュレーションによる有機スメクタイト層間の拡散と吸着のダイナミクス解析
04 Sep. 2024 - Molecular modeling of MOS2 contained polymer membranes fo organic solvent separations
Ryo Arii; Masaya Miyagawa; Hiromitsu Takaba
14th Conference of Aseanian Membrane Society, 25 Jul. 2024 - Exploring the High-Efficient Zeolite Structure for CO2 Separation Membranes by Machine Learning and Molocular Simulations
Hiromitsu Takaba; Kazuki Morisaki; Hayato Kawata; Masaya Miyagawa
International Symposium on Zeolites and MicroPorous Crystals 2024, 22 Jul. 2024 - Molecular modeling of MOS2 contained polymer membranes for organic solvent separations
Ryo Arii; Masaya Miyagawa; Hiromitsu Takaba
The 14th Conference of Aseanian Membrane Society (AMS14), 25 Jul. 2024 - Exploring the High-Efficient Zeolite Structure for CO2 Separation Membranes by Machine Learning and Molecular Simulations
Hiromitsu Takaba; Kazuki Morisaki; Hayato Kawata; Masaya Miyagawa
International Symposium on Zeolites and Microporous Crystals 2024 (ZMPC2024), 22 Jul. 2024 - Deep Learning Generative Model for Design of High-Efficient Membranes
H. Takaba; K. Miyatake; A. Suda; T. Matsumoto; M. Miyagawa
14th Conference of Aseanian Membrane Society, Jun. 2024 - 深層学習と生成AIを応用した分離膜構造の理論設計手法
12 Jun. 2024 - MOS2含有ナノ濾過膜の構造モデルと力学的特性
11 Jun. 2024 - 多様な分子構造を考慮できる生成AIを利用したCO2分離膜の分子設計
11 Jun. 2024 - MOS2含有ナノ濾過膜の有機溶媒性分離特性に関する研究
21 Mar. 2024 - 分子記述子を用いたアミンの蒸気圧予測手法に関する研究
19 Mar. 2024 - 分子シミュレーションによる有機モンモリロナイトにおける吸着サイトの決定因子の探究
18 Mar. 2024 - Advancing Water Treatment Membranes through Molecular Simulation and Machine Learning
Hiromitsu Takaba
International Conference on Sustainable Technologies for Water and Wastewater Treatment(Technoscape2023), Dec. 2023 - Molecular modelling of transport phenomena on membranes
Hiromitsu Takaba
INDO-JAPAN Training Program on Research Collaboration, 12 Dec. 2023, [Invited] - シングルイオン伝導性ポリマーとLiイオンの相互作用解析に基づくイオン伝導特性の解明
28 Nov. 2023 - 結晶生成モデル FTCP-VAE による新規ナローバンド蛍光体結晶構造の提案
23 Nov. 2023 - 計算化学による層状化合物の含水率の評価および吸着特性との関係
22 Nov. 2023 - 粒界制御型ゼオライト膜におけるメタノール選択透過のメカニズム
21 Nov. 2023 - 機械学習を用いた新しい防汚ポリマー膜の分子設計
21 Nov. 2023 - Organocation dependency of adsorption site in organoclay revealed by molecular simulation
Masaya Miyagawa; Kiwako Oshiro; Keigo Tozaki; Hiromitsu Takaba
The 12th International Conference on Separation Science and Technology (ICSST23), 17 Nov. 2023 - Water penetration to skin layer of RO membranes by mesoscale simulation
Ren Takasugi; Masaya Miyagawa; Hiromitsu Takaba
The 12th International Conference on Separation Science and Technology (ICSST23), 17 Nov. 2023 - Advancing Design of Water Treatment Membranes through Molecular Simulation and Machine learning
Hiromitsu Takaba
Physics of Membrane Processes PMP 6th, Nov. 2023, [Invited] - Computational chemistry study on the diffusion of sodium ions in boron oxide materials for solid-state electrolytes in batteries
Sid Ahmed Hammoudi; Masaya Miyagawa; Hiromitsu Takaba
The 12th International Conference on Separation Science and Technology (ICSST23), 16 Nov. 2023 - 機械学習による時間発展を用いたMDシミュレーション
04 Nov. 2023 - シングルイオン伝導性ポリマー電解質におけるリチウムイオン伝導特性の解明
13 Sep. 2023 - 散逸粒子動力学法によるRO膜スキン層での水浸透メソスケール解析
13 Sep. 2023 - 機械学習と分子シミュレーションを併用したCO2高選択性多孔質膜の最適構造探索
12 Sep. 2023 - ゼオライト膜の分離機構と分子シミュレーションによる理想分離性評価
01 Aug. 2023 - 機械学習による分離膜開発の展望
12 Jul. 2023, [Invited] - Molecular dynamics study on water distribution and mobility in hydrated RO membranes
Yuto Ozeki; Hayato Higuchi; Masaya Miyagawa; Hiromitsu Takaba
13th International Congress on Membranes and Membrane Processes, 12 Jul. 2023 - Control of grain boundary in zeolite membranes for high efficient CO2 separation: A molecular dynamics simulation study
Fumiya Hirosawa; Masaya Miyagawa; Hiromitsu Takaba
13th International Congress on Membranes and Membrane Processes, 12 Jul. 2023 - Molecular simulations of three component mixed matrix membranes for CO2 separation applications: design and microstructure description
Paloma Ortiz-Albo; Luis Cunha-Silva; Hiromitsu Takaba; Joao Crespo; Luisa Neves; Izumi Kumakiri
13th International Congress on Membranes and Membrane Processes, 11 Jul. 2023 - Novel Anti-fouling Polymer Structures Suggested by Machine Learning
Akane Suda; Takumi Matsumoto; Hayato Shobuke; Fumiya Hirosawa; Masaya Miyagawa; Motoyasu Kobayashi; Hiromitsu Takaba
13th International Congress on Membranes and Membrane Processes, 11 Jul. 2023 - Mesoscale structural analysis of water in RO membranes by dissipative particle dynamics
Ren Takasugi; Masaya Miyagawa; Hiromitsu Takaba
13th International Congress on Membranes and Membrane Processes, 11 Jul. 2023 - Inverse Design of High-Performance Membranes using Deep Learning Generative Model
Hiromitsu Takaba
13th International Congress on Membranes and Membrane Processes,, 10 Jul. 2023 - Development of advanced restoration method with chemical agent for the degraded RO membranes by molecular dynamics simulation and experiment
Yoshiaki Iro; Ryo Kamito; Sho Yokogawa; Takayoshi Hori; Hiromitsu Takaba
13th International Congress on Membranes and Membrane Processes, 10 Jul. 2023 - Differences of Hydration Water Amount Bound to Phosphobetaine, Sulfobetaine, and Carboxybetaine-type Polymers
Shohei Shiomoto; Kaito Inoue; Hayato Higuchi; Shin-nosuke Nishimura; Hiromitsu Takaba; Motoyasu Kobayashi; Masaru Tanaka
第72回高分子学会年次大会, 24 May 2023 - 合金ナノ粒子触媒の吸着による劣化特性のモデル化
29 Mar. 2023, [Invited] - シングルイオン伝導性ポリマー電解質におけるイオン間相互作用と伝導特性の解明
28 Mar. 2023 - Computational chemistry study on ionic conductivity of Boron Oxide materials as a possible electrolyte for solid-state batteries
Hammoudi S.A.; 宮川 雅矢; 高羽 洋充
電気化学会第90回大会, 28 Mar. 2023 - 敵対的生成ネットワークによる高分子構造生成と分離膜設計の応用
17 Mar. 2023 - DACへの応用を目的としたSIFSIX金属有機構造体へのCO2吸着機構の解明
17 Mar. 2023 - 深層生成モデルを用いた機能性分離材料の逆設計
17 Mar. 2023 - 分子シミュレーションによる層間化合物の含水量および吸着特性の推定
16 Mar. 2023 - 分子動力学法による有機粘土の層間カチオン種と含水率の相関の解明
15 Mar. 2023 - 有機粘土層間へのフェニル基の導入がベンゼン吸着に与える影響の分子動力学法による解明
15 Mar. 2023 - 分子シミュレーションによる CHA 型ゼオライト膜の高圧CO2の分離機構と性能予測
13 Mar. 2023, [Invited] - 水処理膜やガス分離膜の材料設計への機械学習の適用
09 Mar. 2023, [Invited] - マテリアル・インフォマティクスによる分離膜材料探索への活用
07 Mar. 2023, [Invited] - Inverse Design of Polymer Membrane Structure for CO2 Separation using Junction Tree Variational Autoencoder
Takumi Matsumoto; Masaya Miyagawa; Hiromitsu Takaba
International Conference on Materials Science and Engineering(Materials Oceania), 06 Dec. 2022 - Molecular Modeling of Anti-fouling Properties of Polymer Membrane Surface
Hiromitsu Takaba
International Conference on Materials Science and Engineering(Materials Oceania), 05 Dec. 2022 - コリンホスフェート基含有およびホスホリルコリン基含有ポリマーの水和挙動の比較
05 Dec. 2022 - Investigation of CO2 permeation mechanism on mixed matrix membrane using non-equilibrium molecular dynamics simulation
Fumiya Hirosawa; Kyohei Watanabe; Masaya Miyagawa; Hiromitsu Takaba
International Conference on Materials Science and Engineering(Materials Oceania), 05 Dec. 2022 - 分離膜研究における機械学習の応用展開
25 Nov. 2022, [Invited] - 化学工学における計算化学と機械学習による材料設計の展望
19 Nov. 2022, [Invited] - 機械学習を利用した有機粘土の吸着量予測および組成最適化
19 Nov. 2022 - Junction Tree VAEによる各種ガス分離用の高効率高分子膜構造の逆設計
19 Nov. 2022 - 有機修飾粘土の飽和含水率の分子論的研究
18 Nov. 2022 - ポリアミド系RO膜の平衡含水率の推算 : 計算化学的検討
18 Nov. 2022 - シングルイオン伝導性ポリマー電解質の吸着エネルギーに関する量子力学研究
12 Nov. 2022 - Evaluation of boron oxide crystal and amorphous structures as a possible solid-state electrolyte for batteries
Hammoudi Sid Ahmed; Masaya Miyagawa; Hiromitsu Takaba
IFAEE2022, 12 Nov. 2022 - 非平衡分子動力学法を用いたMixed matrix膜におけるCO2分離機構の解明
10 Nov. 2022 - 散逸粒子動力学法によるRO膜中の水のメソスケール構造解析
09 Nov. 2022 - 高分子構造からの耐ファウリング性に影響を及ぼす中間水量の推算：機械学習による検討
09 Nov. 2022 - ベイズ最適化とJunction Tree VAEによる高効率CO2分離用
09 Nov. 2022 - 分子シミュレーションによるMixed Matrix膜のCO2分離機構の解明と理論設計
11 Oct. 2022, [Invited] - Junction Tree VAE機械学習によるガス分離を目的とした高分子膜構造の逆設計
16 Sep. 2022 - ポリアミド系RO膜における含水率と水の微細構造に関する分子論的研究
14 Sep. 2022 - 水分子が疎水性層状物質の吸着サイトおよび特性に与える影響の分子動力学法による解明
14 Sep. 2022 - 水で膨潤したアルキルアンモニウムイオン修飾モンモリロナイトの構造およびフェノール類の吸着サイトの計算化学による解明
08 Sep. 2022 - 分子動力学法による水で膨潤したメチルビオロゲン修飾モンモリロナイトの構造解析
08 Sep. 2022 - 機械学習による有機粘土吸着材の吸着特性予測
08 Sep. 2022 - 高分子膜とタンパク質近傍における中間水の分子動力学法シミュレーション
07 Sep. 2022 - Effective utilization of montmorillonite surface for adsorption of aromatic compounds revealed by molecular dynamics simulation
Masaya Miyagawa; Fumiya Hirosawa; Hiromitsu Takaba
International Clay Conferences 2022 (ICC2022), 25 Jul. 2022 - Interlayer structure of organoclay saturated with water by molecular dynamics simulation
Shoma Nishimura; Fumiya Hirosawa; Masaya Miyagawa; Hiromitsu Takaba
International Clay Conferences 2022 (ICC2022), 25 Jul. 2022 - Prediction of adsorption amount of aromatic compounds in organoclay by machine learning
Hayato Shobuke; Takumi Matsumoto; Masaya Miyagawa; Hiromitsu Takaba
International Clay Conferences 2022 (ICC2022), 25 Jul. 2022 - Atomistic Understanding of Water Molecules inside Reverse Osmosis Membranes
Yuto Ozeki; Fumiya Hirosawa; Hayato Higuchi; Masaya Miyagawa; Hiromitsu Takaba
The 13th Conference of the Aseanian Membrane Society (AMS13), 05 Jul. 2022 - High Flux Surface-Modified FAU Membranes for Organic Solvent Reverse Osmosis
Hayato Higuchi; Masaya Miyagawa; Hiromitsu Takaba
The 13th Conference of the Aseanian Membrane Society (AMS13), 05 Jul. 2022 - A new concept for preventing the selectivity decrease of Chabazite membranes in high-pressure CO2 separation
Fumiya Hirosawa; Masaya Miyagawa; Hiromitsu Takaba
The 13th Conference of the Aseanian Membrane Society (AMS13), 05 Jul. 2022 - Molecular Design of High Flux Surface-Modified Zeolite Membranes turned for Organic Solvent Separation
Hayato Higuchi; Takehiro Fujishima; Aina Negishi; Hiromitsu Takaba
The 16th International Conference on Inorganic Membranes(ICIM16), 28 Jun. 2022 - Computational chemistry study for separation characteristics on zeolite membrane considering microstructure of grain boundaries
Fumiya Hirosawa; Hiromitsu Takaba
The 16th International Conference on Inorganic Membranes(ICIM16), 28 Jun. 2022 - JT-VAE機械学習を利用したCO2分離を目的とした高分子膜構造の逆設計
09 Jun. 2022 - 機械学習によるゼオライトの骨格構造とCO2吸着特性との相関の解明
09 Jun. 2022 - 逆浸透膜の分子構造と含水率に関する分子論的研究
26 May 2022 - 機械学習による有機粘土が示す吸着量の決定因子の探究
21 May 2022 - 二次元ナノ材料の構造と物性の実験と計算によるアプローチ
20 May 2022 - 有機粘土へのフェノール吸着で形成される秩序構造の分子シミュレーションによる解明
24 Mar. 2022 - 潤滑油添加剤としてのポリアクリレート(PA)の金属表面への吸着挙動に関する分子シミュレーション
18 Mar. 2022 - 計算化学による各種ファウラントの中間水量定量化の試み
17 Mar. 2022 - 有機粘土を用いた水溶液からのフェノール吸着における層間構造の計算化学的解析
17 Mar. 2022 - 膜表面分極性が中間水の生成に及ぼす影響 : 計算化学による検討
17 Mar. 2022 - 機械学習による芳香族炭化水素の有機修飾粘土への吸着量予測
17 Mar. 2022 - 2次元層間へのフェノール吸着の駆動力に関する分子動力学シミュレーション
16 Mar. 2022 - ナノろ過によるアンモニア分離過程の非平衡分子動力学計算
16 Mar. 2022 - Junction Tree VAE機械学習の潜在空間を利用した高分子材料の逆設計
18 Mar. 2022 - Structure modeling of Zeolite membranes for high efficient CO2 separation
Hiromitsu Takaba
International Chemical Engineering Symposia 2022 (IChES2022), 16 Mar. 2022 - PEO電解質の側鎖分極性付与によるイオン伝導度向上メカニズムの解明
17 Mar. 2022 - 計算化学を用いたMixed matrix膜におけるCO2透過機構の解明
18 Mar. 2022 - 膜透過の分子シミュレーション
28 Jan. 2022, [Invited] - Non-Equilibrium molecular dynamics study on cation separation through positively charged nanofiltration membranes
Hayato Higuchi; Fumiya Hirosawa; Masaya Miyagawa; Hiromitsu Takaba
Pacifichem2021, 20 Dec. 2021 - Molecular modelling of pressure dependency of CO2 permeance through CHA type zeolite membranes with grain boundary region
Fumiya Hirosawa; Masaya Miyagawa; Hiromitsu Takaba
Pacifichem2021, 20 Dec. 2021 - Junction tree-VAEを用いた目的物性をもつ材料の逆計算法の提案
10 Dec. 2021 - Intercalation-induced swelling mechanisms of 2D-organoclay revealed by molecular dynamics simulation
Masaya Miyagawa; Hiromitsu Takaba
MRS2021 Fall Meeting & Exhibit, 08 Dec. 2021 - Estimation of Emission Properties of 2D Halide Perovskites using DFT and machine learning
Hiromitsu Takaba; Kouta Miura; Kouga Suzuki; Masaya Miyagawa
MRS2021 Fall Meeting & Exhibit, 07 Dec. 2021 - Separation mechanism of carbon dioxide through CHA membrane under high pressure
Fumiya Hirosawa; Masaya Miyagawa; Hiromitsu Takaba
International;Symposium on;Advanced Technology(ISAT), 23 Nov. 2021 - 粒界制御型ゼオライト膜によるCO2選択性の向上効果
17 Nov. 2021 - Junction Tree VAE 法による膜物性の逆設計
16 Nov. 2021 - イオン伝導度向上のための全固体電池ポリマー電解質の分子動力学シミュレーション
16 Nov. 2021 - Mixed Matrix膜の構造とガス分離過程の分子シミュレーション
12 Nov. 2021, [Invited] - 逆浸透膜における水の微細構造と拡散性に関する分子論的研究
11 Nov. 2021 - JT-VAE法機械学習による目的物性をもつ化合物の逆設計
05 Nov. 2021 - CHA膜のCO2分離特性における微量な成分の影響の解明
05 Nov. 2021 - フィブロネクチンと高分子膜間における中間水のダイナミクス
05 Nov. 2021 - ポリアミドRO膜中の水の微細構造とダイナミクス
05 Nov. 2021 - 分子動力学法による有機修飾粘土鉱物の膨潤挙動の解明
04 Nov. 2021 - タンパク質によって形成される高分子膜上の中間水のダイナミクス
24 Sep. 2021 - 劣化前後の酢酸セルロース膜における水和構造のダイナミクス
23 Sep. 2021 - 2次元的なナノ空間を利用した芳香族化合物の回収に関する分子動力学的アプローチ
22 Sep. 2021 - 微量炭化水素によるSi-CHA膜のCO2透過性低下のメカニズムの解明
22 Sep. 2021 - 有機粘土の吸着特性と不均一な層間に関する分子シミュレーション
15 Sep. 2021 - RO膜における水和構造とポリマー構造の相関に関する研究
04 Jun. 2021 - 正荷電膜の分子構造モデルに基づく二価カチオン分離特性の理論的評価
21 Mar. 2021 - 疎水性膜による膜蒸留過程の分子シミュレーション
21 Mar. 2021 - 有機修飾モンモリロナイト層間への多環芳香族炭化水素の吸着に関する分子シミュレーション
21 Mar. 2021 - 高圧条件下におけるハイシリカCHA膜のCO2分離機構
20 Mar. 2021 - CHA型ゼオライト膜におけるCO2透過シミュレーション
16 Dec. 2020, [Invited] - Molecular Dynamics Study on Water Dynamics between Protein and Polymer Membranes
Toshiki Okamoto; Takashi Kusachi; Yoshitomo Nakata; Satoshi Ishida; Hiromitsu Takaba
International Congress on Membranes & Membrane Processes 2020, 08 Dec. 2020 - Accurate Estimation of Salt Rejection of Reverse Osmosis Membranes using Novel Non-equilibrium Molecular Dynamics method
Hayato Higuchi; Hiromitsu Takaba
International Congress on Membranes & Membrane Processes 2020, 08 Dec. 2020 - 透過流速向上のための表面改質ゼオライト膜による有機溶媒分離の分子シミュレーション
12 Nov. 2020 - Mixed Matrix膜によるCO2分離の非平衡分子動力学シミュレーション
12 Nov. 2020 - 機械学習と計算化学を利用したマテリアルズインフォマティクス
01 Oct. 2020, [Invited] - 荷電膜における1価/2価イオン分離の分子シミュレーション
26 Sep. 2020 - 濃度勾配一定条件で膜透過現象に適用できる新規非平衡分子動力学法の開発
26 Sep. 2020 - 深層学習法による質量スペクトルからの有機分子構造の推定と推定根拠の可視化
25 Sep. 2020 - CHA膜のCO2分離特性の圧力依存性に関する分子論的考察
24 Sep. 2020 - 層状粘土鉱物の層間に吸着した多環芳香族炭化水素の挙動
24 Sep. 2020 - 濃度勾配一定条件を実現できる新規膜透過分子動力学手法の開発
16 Sep. 2020 - 供給液濃度を一定にできる新規透過分子動力学手法の開発
02 Jun. 2020 - 水和状態におけるコリンホスフェート型双性イオンポリマーの示差走査熱量分析と安定立体配座の考察
27 May 2020 - 多孔質中拡散係数算出のための機械学習ポテンシャルによる分子動力学法の高速化
27 Mar. 2020 - 高圧下におけるゼオライト膜のCO2分離特性に関する計算化学的検討
17 Mar. 2020 - リチウム空気電池カソード極に利用する二元系酸化物触媒の理論探索
17 Mar. 2020 - 分子動力学法によるタンパク質ファウラントと高分子膜間における水構造の解明
17 Mar. 2020 - Mixed Matrix膜による二酸化炭素分離の分子シミュレーション
17 Mar. 2020 - RO分離用ゼオライト膜の透過側抵抗とフラックスとの関連性：分子シミュレーションによる検討
17 Mar. 2020 - Simulation study of CO2 separation with ionic liquid-MOF composite-mixed matrix membranes
Ortiz-Albo P.; Esteves I.; Cunha e Silva L.; Hiromitsu Takaba; Crespo J.; Kumakiri I.; Neves L.
International Chemical Engineering Symposia 2020, 17 Mar. 2020 - DFT計算をベースとしたハライドペロブスカイト量子ドット発光波長の予測
16 Mar. 2020 - ポリ-α-オレフィン(PAO)中におけるポリメタクリレート(PMA)の剪断場における分子シミュレーション
16 Mar. 2020 - 低摩擦DLC膜上へのポリマー付着現象の分子シミュレーション
16 Mar. 2020 - Selective CO2 separation from biogas and flue gas with ionic liquid MOF mixed matrix membranes
Ortiz-Albo P.; Esteves I.; Cunha e Silva L.; Hiromitsu Takaba; Crespo J.; Kumakiri I.
International Chemical Engineering Symposia 2020, 16 Mar. 2020 - 対向拡散CVD法による製膜の蒸着メカニズム解明
15 Mar. 2020 - 膜透過の分子シミュレーション
15 Jan. 2020, [Invited] - Design of enhanced CO2 selective inorganic membranes
Fumiya Hirosawa; Hiromitsu Takaba
2019MRS Fall Meeting ＆ Exhibit, 04 Dec. 2019 - Development of Novel Scheme for Molecular Modeling of Membrane Separation with Multi-Component Feed Solution
Hayato Higuchi; Hiromitsu Takaba
2019MRS Fall Meeting ＆ Exhibit, 04 Dec. 2019 - マテリアルズ・インフォマティクスによる計算化学のスケールアップ
15 Nov. 2019, [Invited] - 溶媒和イオン液体/希釈溶媒/高分子の組み合わせから成る電解質のLi-S電池特性および最適化方策の検討
13 Nov. 2019 - マテリアルズインフォマティクスを活用したリチウム空気電池ORR触媒の網羅的探索
13 Nov. 2019 - CHA膜における多成分系ガスの透過過程の分子シミュレーション
12 Nov. 2019 - Molecular simulation on adsorption behavior of polymethacrylate (PMA) on metal surface
Hiromitsu Takaba
The 13th Pacific Rim Conference of Ceramic Societies (PACRIM13), 31 Oct. 2019, [Invited] - Modeling of Emission Properties of Structural Distortion Induced Substituted Halide Perovskites
Hiromitsu Takaba
The 13th Pacific Rim Conference of Ceramic Societies (PACRIM13), 31 Oct. 2019, [Invited] - Deep Learningによる質量スペクトルからの有機分子構造の推定
29 Oct. 2019 - Development of a novel molecular dynamics method for modeling of friction behavior between solid surfaces
Takuya Hiramoto; Hiromitsu Takaba
18th Asian Pacific Confederation of Chemical Engineering Congress (APCChE 2019), 24 Sep. 2019 - Development of novel molecular dynamics technique for nanofiltration with multi-component feed solution
Hayato Higuchi; Hiromitsu Takaba
18th Asian Pacific Confederation of Chemical Engineering Congress (APCChE 2019), 24 Sep. 2019 - Effect of grain boundary region of CHA zeolite membranes on gas selectivity investigated by Non-equilibrium molecular dynamics
Fumiya Hirosawa; Hiromitsu Takaba
18th Asian Pacific Confederation of Chemical Engineering Congress (APCChE 2019), 24 Sep. 2019 - 深層学習法による質量分析スペクトルからの分子構造の推論
18 Sep. 2019 - Molecular modeling of stability and emission properties of halide perovskites
Hiromitsu Takaba
Materials Oceania 2019, 17 Sep. 2019, [Invited] - 分子シミュレーションによるゼオライト膜透過性の理論的評価
04 Sep. 2019, [Invited] - USY膜における逆浸透シミュレーション
03 Sep. 2019 - 分子動力学法による各種ポリマー膜表面上での構造解析
20 Aug. 2019 - Deep Learning to Identify Original Molecule from Mass Spectrometry
Takashi Kusachi; Hiromitsu Takaba
The 2nd Symposium for Collaborative Research on Energy Science and Technology, 05 Jul. 2019 - Electronic structure of Nickel-rich cathodes materials LiNi0.8Mn0.1Co0.1O2 of lithium-ion batteries based on first-principles density functional theory
Dong Xinyu; Fumiya Hirosawa; Lu Li; Hiromitsu Takaba
The;Symposium for Collaborative Research on Energy Science;Technology, 05 Jul. 2019 - Optimizing Electrolyte Physiochemical Properties toward Stable Aqueous Zinc Ion Battery
Ting Xiong; Hayato Higuchi; Hiromitsu Takaba; Jun Min Xue
The 2nd Symposium for Collaborative Research on Energy Science and Technology, 05 Jul. 2019 - Separation of Waste Solvent Containing Organic Solution for Co2 Reduction Processes Investigated by Molecular Modeling
Hayato Higuchi; Aina Negishi; Hiromitsu Takaba
AMS12, 04 Jul. 2019 - Investigation of Effect of Grain Boundary on Zeolite Membrane for Separation Characteristics of Multicomponent Gas by Molecular Simulation
Fumiya Hirosawa; Hiromitsu Takaba
AMS12, 04 Jul. 2019 - ゼオライト膜粒界による選択透過性の促進効果
24 May 2019 - ポリメタクリレート(PMA)の金属表面への吸着挙動に関する分子シミュレーション
24 May 2019 - Research on Environmental Chemistry:Membrane Technology
Hiromitsu Takaba; Hayato Higuchi
4th SAJU Forum Conference, 23 May 2019 - Separation of Waste Solvent Containing Oganic Solution for CO2 Reducation Processes Investigated By Molecular Modeling
Hayato Higuchi; Aina Negishi; Fumiya Hirosawa; Hiromitsu Takaba
4th SAJU Forum Conference, 23 May 2019 - ポリ-α-オレフィン(PAO)中におけるポリメタクリレート(PMA)の金属表面への吸着挙動に関する分子シミュレーション
22 May 2019 - 無機膜による有機溶媒系の逆浸透シミュレーション
09 May 2019 - 透過選択性予測のための膜透過分子動力学法シミュレーション
25 Apr. 2019, [Invited] - Y型ゼオライト膜によるRO/PV有機溶媒分離特性の理論的評価
15 Mar. 2019 - ゼオライト膜の粒界中における多成分ガスの透過分子シミュレーション
15 Mar. 2019 - 二糖類結晶のテラヘルツ波領域振動スペクトルの量子化学計算
14 Mar. 2019 - マテリアルインフォマティクスを活用したリチウム空気電池のORR触媒の網羅
14 Mar. 2019 - Deep Learningによる三次元透過型電子顕微鏡画像のゴースト処理
13 Mar. 2019 - Functional Materials Design using Machine-Learning and Computational Chemistry
Hiromitsu Takaba
The 1st Symposium for Collaborative Research on Energy Science and Technology, 10 Jan. 2019 - Explorer of Better ORR Catalyst for Lithium Air Battery by Materials Informatics Approach
Masahiro Soeno; Hiromitsu Takaba
2018 MRS FALL MEETING & EXHIBIT, 29 Nov. 2018 - Machine Leaning Induction of Parameters in Numerical Models of Capacity-Voltage Curve in Lithium-Ion Batteries
Takuya Hiramoto; Masahiro Soeno; Misato Nakamura; Takashi Kusachi; Hiromitsu Takaba
2018 MRS FALL MEETING & EXHIBIT, 28 Nov. 2018 - Thorerical investigation of water-registant halide provskites
Hiromitsu Takaba; Tatsuya Hongo; Junna Takahashi
2018 MRS FALL MEETING & EXHIBIT, 26 Nov. 2018 - C4ガス分離用高分子膜の構造設計を目的とした溶解・透過特性の計算化学的評価
14 Nov. 2018 - ガス分離特性に微量ガス成分が与える影響の解明：計算化学的研究
13 Nov. 2018 - 測定困難なデータに対する解析モデルベースの予測法の提案
05 Nov. 2018 - 非平衡分子動力学法によるFAU膜における極性/非極性有機溶剤分離挙動の解明
26 Oct. 2018 - ゼオライト膜における多成分系ガスの透過挙動の予測
26 Oct. 2018 - 熱伝導シミュレーションによるツインメソゲン型エポキシポリマーの高熱伝導メカニズムの研究
25 Oct. 2018 - 膜透過の分子シミュレーション
04 Oct. 2018, [Invited] - リチウム空気電池におけるORR反応触媒の理論設計
28 Sep. 2018 - ゼオライト膜による極性/非極性有機溶剤分離過程の分子シミュレーション
20 Sep. 2018 - フッ化物系有機無機ペロブスカイト太陽電池の理論設計
20 Sep. 2018 - 異なる側鎖構造をもつPoly(methyl acrylate)の潤滑油中での挙動解明
19 Sep. 2018 - シリカライト膜における複数成分を含む天然ガスからのCO2分離特性の理論的性能予測
19 Sep. 2018 - 非平衡分子動力学法によるY型ゼオライト膜の有機溶媒RO分離特性の予測
19 Sep. 2018 - リチウム空気電池におけるORR触媒の理論設計
19 Sep. 2018 - 人工知能によるリチウム系電池の解析パラメータの推算
18 Sep. 2018 - Molecular modeling of durable halide provskites
Hiromitsu Takaba
European Advanced Materials Congress 2018, 21 Aug. 2018, [Invited] - Molecular Modeling of Forward Osmotic Membrane
Hayato Higuchi; Hiromitsu Takaba
The 11th Conference of the Aseanian Membrane Society(AMS11), 05 Jul. 2018 - Effect of presence of hydrocarbons for natural gas purification using zeolite membranes investigated by molecular simulation
Fumiya Hirosawa; Hiromitsu Takaba
The 11th Conference of the Aseanian Membrane Society(AMS11), 04 Jul. 2018 - 計算化学による正浸透膜の膜固有パラメータの推算
09 May 2018 - 炭化水素分離を対象としたMFI膜における多成分ガス透過モデルに関する研究
08 May 2018 - MFI型ゼオライト膜における多成分ガス透過モデルに関する研究
15 Mar. 2018 - 蒸留代替を目指したY型ゼオライト膜による逆浸透分離の分子シミュレーション
15 Mar. 2018 - 分子動力学法による高分子材料表面の中間水・不凍水の定量化
15 Mar. 2018 - 正浸透膜における分子透過のダイナミクス
15 Mar. 2018 - セロビオースのテラヘルツ波吸収スペクトルシミュレーション
14 Mar. 2018 - リチウム空気電池におけるカソード極触媒の理論設計
14 Mar. 2018 - 駆動系潤滑油中のポリマーに関する分子シミュレーション
14 Mar. 2018 - 耐水性を有するフッ化物系有機無機プロブスカイト太陽電池の理論設計
13 Mar. 2018 - 膜分離分子シミュレーションの基礎
01 Dec. 2017, [Invited] - リチウム空気電池におけるカソード極触媒の理論設計
14 Nov. 2017 - AIによるリチウム空気電池の構造パラメータの推算
14 Nov. 2017 - Multicomponent gas permeation model for hydrocarbon separation using MFI zeolite membrane
Fumiya Hirosawa; Hiromitsu Takaba
ISAT 16th, 02 Nov. 2017 - Molecular Simulation of Forward / Reverse Osmosis Processes Across Membranes
Hayato Higuchi; Hiromitsu Takaba
ISAT 16th, 02 Nov. 2017 - AI Induction of Unknown Parameters in Numerical Analysis of Li-air battery Performance
Misato Nakamura; Masahiro Soeno; Hiromitsu Takaba
ISAT 16th, 02 Nov. 2017 - Theoretical Design of Cathode Electrode Catalyst in Lithium Air Cell
Masahiro Soeno; Hiromitsu Takaba
ISAT 16th, 02 Nov. 2017 - Meterials Informatics of Oxide Metal Membranes for Oxygen Reduction Reaction
Masahiro Soeno; Shoma Nisikata; Hiromitsu Takaba
ICM2017, 02 Oct. 2017 - Theoretical prediction of high water permeable membrane consists of supramolecular
Hayato Higuchi; Hiromitsu Takaba
ICM2017, 02 Oct. 2017 - Molecular Design of High Water Permeable Membranes for Reverse Osmosis Process
Hiromitsu Takaba
ICM2017, 01 Oct. 2017, [Invited] - 膜を隔てた正浸透・逆浸透現象の分子シミュレーション
21 Sep. 2017 - 分子シミュレーションによるガラス粘弾性評価
20 Sep. 2017 - リチウム空気電池の放電特性モデルの構築とAIによる必要パラメータの推算
13 Sep. 2017, [Invited] - リチウム空気電池のカソード極触媒の理論探索
11 Sep. 2017 - 新規組成ペロブスカイト太陽電池の結晶構造と電子構造の予測
05 Sep. 2017 - Theoretical Verification of Novel Nano Porous Membranes with High Water Permeability
Hiromitsu Takaba
IUMRS-ICAM 2017, 27 Aug. 2017, [Invited] - Molecular Modeling of Reverse Osmosis using Zeolite Membranes for Separation of Hydrocarbon Mixture
Hiromitsu Takaba; Hirotsugu Ishihara
2017 International Congress on Membranes and Membrane Processes, 01 Aug. 2017 - Novel permeation mechanism in water permeable membranes investigated by non-equilibrium molecular simulation
Hiromitsu Takaba; Hayato Higuchi; Taiki Goto; Shunnosuke Kobayashi
2017 International Congress on Membranes and Membrane Processes, 01 Aug. 2017 - Evaluation of water permeability of novel supramolecule membrane by non-equilibrium molecular dynamics
Hayato Higuchi; Hiromitsu Takaba
2017 International Congress on Membranes and Membrane Processes, 01 Aug. 2017 - リチウム空気電池における陽極生成物分解過程のシミュレーション
09 Jun. 2017 - 2-フェニル-1,3,4-オキサジアゾール環状四量体膜の透水性の理論的予測
27 May 2017 - リチウム空気電池の充電時におけるカソード反応の第一原理シミュレーション
26 May 2017 - 新規逆浸透膜の開発を目指した細孔径の異なる超分子膜の透水性の予測シミュレーション
26 May 2017 - Influence of Cathode Surface Structure on Decomposition Behavior of Li2O2 and Li2CO3 in Lithium Air Battery Investigated By First Principles Molecular Dynamics
Masahiro Soeno; Hiromitsu Takaba
231st ECS Meeting, 30 Mar. 2017 - 高効率な発光を示すCu-SiO2系ガラスのXAFSによる構造解析
15 Mar. 2017 - プロブスカイト太陽電池の組成変化によるI-欠陥の拡散抑制効果
15 Mar. 2017 - ガラス部材の粘弾性挙動の分子シミュレーション
09 Mar. 2017 - 炭化水素分離を目的としたゼオライト逆浸透膜分離の分子シミュレーション
08 Mar. 2017 - 非平衡分子動力学法による新規超分子膜の透水性の予測
08 Mar. 2017 - 炭化水素分離用高分子膜のガス溶解特性に関する分子論的研究
08 Mar. 2017 - 糖類のテラヘルツ波吸収スペクトルシミュレーション
07 Mar. 2017 - リチウム空気電池における酸化リチウム分解過程への負極表面の構造の影響
07 Mar. 2017 - Liイオン電池におけるLiイオンの動的挙動に関するシミュレーション
07 Mar. 2017 - 超分子ポリマーを利用した新規高効率水透過膜の理論評価
01 Dec. 2016 - リチウムイオン電池におけるLiイオンの動的挙動解明
30 Nov. 2016 - Molecular Dynamics Simulation for Effect of the Amino-group Densities of Functionalized Ionic Liquids for CO2 Capture
Shaikh Abdul Rajjak; Eiji Kamio; Hiromitsu Takaba; Hideto Matsuyama
ASCON-IEEChE 2016, 16 Nov. 2016 - Strucuture of Cu doped high-silica glass giving intense emission
Tomoko Akai; M. Murakami; S. Matsumoto; Masaru Yamashita,R Muto; H. Takaba
CerSJ-GOMD Joint Symposium on Glass Science and Technologies, 15 Nov. 2016 - 膜透過の分子シミュレーション
18 Oct. 2016, [Invited] - Molecular Modeling of Energy Barrier of Li Ion Transport from Negative to Positive Electrodes
Shuhei Saito; Md. Khorshed Alam; Hiromitsu Takaba
PACIFIC RIM MEETING ON ELECTROCHEMICAL AND SOLID-STATE SCIENCE 2016 (PRiME 2016), 05 Oct. 2016 - Molecular Simulation of Decomposition of Li2O2 and Li2O3 during Charging Process of Li-O2 Battery
Hiromitsu Takaba; Masahiro Soeno; Shojiro Iso; Md. Khorshed Alam
PACIFIC RIM MEETING ON ELECTROCHEMICAL AND SOLID-STATE SCIENCE 2016 (PRiME 2016), 05 Oct. 2016 - Assignment of Terahertz Vibrational Mode in Sucrose Powder by Comparing with Single-crystalline and Computational Spectra
Takeru Ohashi; Katsumi Takahashi; Hiroshi Sato; Hiromitsu Takaba
41st International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THZ 2016), Sep. 2016 - 新規膜透過機構に基づく高効率水透過膜の非平衡系分子動力学法シミュレーション
22 Sep. 2016 - Pt2Ru3ナノ粒子触媒の表面Pt/Ru分布がCO吸着特性に与える影響
21 Sep. 2016 - 部分置換プロブスカイトにおける格子欠陥動的挙動の理論的解明
15 Sep. 2016 - 糖類のテラヘルツ波吸収スペクトルシミュレーション
14 Sep. 2016 - ガラス成型加工の分子シミュレーション
09 Sep. 2016 - Design of High Water Permeable Membrane by Orientation Control Concept
Hiromitsu Takaba; Taiki Goto; Shunnosuke Kobayashi
The 2016 World Congress on Advances in Civil, Environmental, and Materials Research (ACEM16), 29 Aug. 2016 - 計算化学を活用したマテリアルインフォマティクス
01 Aug. 2016, [Invited] - Novel Concept of Molecular Orientation Control for Design of High Water Permeable Membranes
Hiromitsu Takaba
The 10th Conference of Aseanian Membrane Society(AMS10), 28 Jul. 2016, [Invited] - Modeling of OH-Diffusion in The Quaternized Quanternized Multiblock Copoly (Arylene Ether)Anion Exchange Membrane
Md.Khorshed Alam; Tomoya Hisabe; Hiromitsu Takaba
The 10th Conference of Aseanian Membrane Society(AMS10), 27 Jul. 2016 - Structure and Dynamics of Water Molecules on Anti-Fouling Membranes Investigated by Molecular Dynamics
Kyoya Shiraishi; Seiji Nakajima; Md.Khorshed Alam; Hiromitsu Takaba
The 10th Conference of Aseanian Membrane Society(AMS10), 27 Jul. 2016 - Computational Chemistry Integrated with Informatics for Design of Functional Materials Chemistry
Hiromitsu Takaba
International Conference on Pure and Applied Chemistry, 18 Jul. 2016, [Invited] - Modeling of materials for batteries from atomistic level
Hiromitsu Takaba
Nanocluster Synthesis,Characterization & Applications, 17 May 2016, [Invited] - Effect of surface composition of Pt2Ru3 nanoparticle on CO adsorption investigated by the material informatics integrated computational chemistry
Shuhei Saito; Hiromitsu Takaba
Nanocluster Synthesis,Characterization & Applications, May 2016, [Invited] - Molecular modeling of electrochemical reaction of lithium oxides during charging Li-O2 battery
Masahiro Soeno; Hiromitsu Takaba
Nanocluster Synthesis,Characterization & Applications, May 2016 - 蛍光ガラスの発光特性と微細構造との相関
22 Mar. 2016 - 部分置換ペロブスカイトの構造と電子状態に関する理論計算
22 Mar. 2016 - 蒸留代替膜探索を目的とした炭化水素分離膜の透過シミュレーション
15 Mar. 2016 - 圧力差を駆動力とする水チャンネルモデルにおける水分子透過挙動解析
15 Mar. 2016 - リチウム空気電池材料の理論設計に関するシミュレーション研究
15 Mar. 2016 - 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
14 Mar. 2016 - リチウム空気電池における充電反応過程のモデリング
14 Mar. 2016 - リチウム空気電池の最適化のためのシミュレーション
10 Dec. 2015, [Invited] - Modeling of Li2O2 Deposition on Carbon Surface with Consideration of Solvation Effect of Triglyme
Wataru Yamamoto; Hiromitsu Takaba
MRS Fall Meeting 2015, 03 Dec. 2015 - リチウムイオン電池負極炭素材料のミクロ・メソ構造解析シミュレーション
02 Dec. 2015 - Stability of Pt2Ru3 Anode Catalysts against CO in Fuel Cell by the Novel Materials Informatics Method
Shuhei Saito; Md. Khorshed Alam; Hiromitsu Takaba
MRS Fall Meeting 2015, 01 Dec. 2015 - Multi-Scale Modeling of Degradation of Pt-Ru Alloy Particles for Anode Catalyst in PEFC Fuel Cell
Md. Khorshed Alam; Shyuhei Saito; Hiromitsu Takaba
World Engineering Conference and Convention 2015, 01 Dec. 2015 - 触媒材料インフォーマティックス
13 Nov. 2015, [Invited] - 電解質の溶媒和効果も考慮したLi空気電池カソードにおける放電析出過程のモデリング
13 Nov. 2015 - 材料インフォマティクスによる燃料電池アノード触媒の劣化構造の解明
12 Nov. 2015 - 水処理膜や生体材料の耐ファウリング機能解明のための分子シミュレーション
06 Nov. 2015, [Invited] - Multi-Scale Modeling of Lithium-Air Batteries
Hiromitsu Takaba; Wataru Yamamoto
The 14th International Symposium on Advanced Technology (ISAT-14), 02 Nov. 2015 - 分子動力学法による[Li(G3)][TFSA]の構造解析シミュレーション
26 Oct. 2015 - リチウム空気電池における放電生成物分解に関する計算化学的研究
15 Oct. 2015 - 材料インフォマティクスによる燃料電池アノード触媒のCO吸着劣化機構の解明
18 Sep. 2015 - 水チャンネルの分子輸送機構を模擬した高効率水透過膜の理論設計
18 Sep. 2015 - 水処理膜への応用を目的としたポリマー膜表面上での水分子の挙動解明
17 Sep. 2015 - 陰イオン電解質膜におけるイオン輸送機構と劣化機構のモデリング
16 Sep. 2015 - 電解質の溶媒和効果も考慮したLi2O2析出挙動のモデリング
11 Sep. 2015 - ファウリング耐性の理論的評価を目的とした高分子膜上での水分子の挙動解明
10 Sep. 2015 - CO2 absorption and physical properties of tetrabutylphosphonium prolinate
Takashi Makino; Mitsuhiro Kanakubo; Shohei Kasahara; Eiji Kamio; Hiromitsu Takaba; Hideto Matsuyama
Molecular Thermodynamics and Molecular Simulation (MTMS’15), 06 Aug. 2015 - 糖鎖構造解析のための質量分析スペクトル予測シミュレーション
02 Aug. 2015 - 質量分析によるフラグメントシミュレーション機能付き糖鎖構造エディター
01 Aug. 2015 - 糖タンパク質構造解析のための質量分析法の開発?身近でより強力なツールにするために
31 Jul. 2015 - Relationship of Local Structure to Emission Properties: Computational Chemistry Integrated Informatics Approach
Hiromitsu Takaba
Phosphor Safari 2015 (International Symposium on Phosphor Materials 2015 in Niigata), 28 Jul. 2015, [Invited] - Analytical Study of Polarization Curve of Li-Air Battery based on Novel Products Deposition Model Suggested by First-principles Molecular Dynamics Simulations
Wataru Yamamoto; Hiromitsu Takaba
17th Topical Meeting of the International Society of Electrochemistry, 01 Jun. 2015 - Multi-Scale Modeling of Degradation of Pt-Ru Alloy Particles for Anode Catalyst in PEFC Fuel Cell
Md. Khorshed Alam; Hiromitsu Takaba
17th Topical Meeting of the International Society of Electrochemistry, 01 Jun. 2015 - 材料インフォマティクスによる燃料電池アノード触媒のCO吸着劣化機構の解明
29 May 2015 - アクアポリンを模擬した水分子の細孔内高速輸送機に関する理論的研究
15 May 2015 - 水チャンネルの分子輸送機構を模擬した高効率水透過膜の理論設計
21 Mar. 2015 - ポリマー表面上での水分子の静的構造および動的挙動に関する分子論的研究
21 Mar. 2015 - 第一原理分子動力学法を用いたリチウム空気電池における酸化物の析出形態の解析
18 Mar. 2015 - リチウム空気電池の空気極におけるLi2O2生成反応の第一原理分子動力学シミュレーション
17 Mar. 2015 - Eu2+付活蛍光体温度消光特性と母体構造の構造活性相関解析
12 Mar. 2015 - Materials Informatics on Development of Novel Phosphors for White LED
Hiromitsu Takaba
MSNEEA 2015:Mini Symposium on Nanocatalysis for Energy and Environmental Applications, 11 Feb. 2015, [Invited] - CO2分離促進輸送膜用イオン液体の粘度特性と分子構造の相関性に関する計算化学的研究
27 Nov. 2014 - リチウム空気電池におけるカソード反応物析出挙動の第一原理分子動力学シミュレーション
19 Nov. 2014 - リチウム空気電池における放電生成物分解過程の計算化学的研究
19 Nov. 2014 - Density Functional Theory Study of OH and CO Adsorption on the Pt2Ru3 Surface
Md.Khorshed Alam; Hiromitsu Takaba
The 21st International SPACC Symposium, 02 Nov. 2014 - First-Principles Calculations of Discharge Precipitates in Li-air Battery Cathode
Md.Khorshed Alam
The 21st International SPACC Symposium, 02 Nov. 2014 - Theoretical Screening of Host Structure for Yellow and Red Luminescece Phosphors
Tomoya Aoki; Hiromitsu Takaba
The 21st International SPACC Symposium, 02 Nov. 2014 - Prediction of Sugar Structure from MALDI Spectra Based on Informatics and Quantum Chemical Calculation
Takaaki Ishidou; Yuuki Hayabusa; Hiromitsu Takaba
The 21st International SPACC Symposium, 02 Nov. 2014 - Origin of Diffusivity Change of Ionic Liquids by CO2 sorpotion in CO2 Separation Membranes
Hiromitsu Takaba; Hiroshi Setogawa; Md.Khorshed Alam
10th International Conference on Separation Science and Technology（ICSST 14), 31 Oct. 2014 - Density Functional Theory Study of OH and CO Adsorption on the Pt2Ru3 Surface
Md.Khorshed Alam; Hiromitsu Takaba
The 226th Electrochemical Society(226th ECS Meeting), 08 Oct. 2014 - Eu2+付活蛍光体の温度消光特性予測手法の開発
28 Sep. 2014 - リチウム空気電池の空気極のカーボン表面へのLi2O2析出過程のモデル化
28 Sep. 2014 - マテリアルインフォマティクス手法と計算化学の融合による触媒および機能性材料設計
25 Sep. 2014 - 炭化水素系高分子電解質膜における陰イオン輸送機構の分子動力学シミュレーション
17 Sep. 2014 - 糖鎖に関するMSnスペクトル強度と脱プロトン化エネルギーの相関
17 Sep. 2014 - Molecular level understanding of polysaccharides fouling on NF/RO membranes
Hiromitsu Takaba
The 10th International Congress on Membranes and Membrane Processes (ICOM2014), 24 Jul. 2014 - Multi-Scale Modeling of Lithium-Air Batteries
Hiromitsu Takaba
Collaborative Conference on Materials Research, 24 Jun. 2014, [Invited] - Stability and Degradation of Pt-Ru Alloy for Anode Catalyst Against CO in PEFC Fuel Cell using Multi-Scale Simulation
Md.Khorshed Alam; Hiromitsu Takaba
The Seventh Tokyo Conference on Advanced Catalytic Science and Technology(TOCAT7), 02 Jun. 2014 - 液相系分離膜のミクロ・マクロシミュレーション
30 May 2014 - Modeling of Transport Mechanism of OH- in Electrolyte of Alkaline Fuel Cell
Nobuyuki Shimizu; Hiromitsu Takaba
The 225th Electrochemical Society(225th ECS Meeting), 14 May 2014 - Dynamics of Deposited Li2O2 Clusters on Cathode Surface in Li-O2 Battery Investigated By First-Principles Molecular Dynamics
Wataru Yamamoto; Md.Khorshed Alam; Hiromitsu Takaba
The 225th Electrochemical Society(225th ECS Meeting), 14 May 2014 - Theoretical Screening of Novel Host Oxide Materials Suitable for Eu2+ Doped Yellow and Red Luminescence Phosphor
Ryota Matsui; Hiromitsu Takaba
The 225th Electrochemical Society(225th ECS Meeting), 13 May 2014 - Stability of Pt-Ru Alloy for Anode Catalyst in PEFC Fuel Cell: A Density Functional Theory Study
Md.Khorshed Alam; Hiromitsu Takaba
The 225th Electrochemical Society(225th ECS Meeting), 12 May 2014 - アルカリ形燃料電池の電解質におけるOH-輸送機構の解明
29 Mar. 2014 - 糖タンパクと糖鎖構造の解析シミュレーション
20 Mar. 2014 - アルギン酸に対する各種水処理膜素材の耐ファウリング性理論評価
19 Mar. 2014 - リチウム空気電池カソードにおけるLi2O2の拡散に関する第一原理分子動力学計算
19 Mar. 2014 - 黄色・赤色発光する新規蛍光体材料の理論探索
19 Mar. 2014 - 二酸化炭素を吸収し運搬するキャリア材料のデザインに関する研究
19 Mar. 2014 - アルカリ形燃料電池の電解質におけるOH-輸送機構の解明
19 Mar. 2014 - 分子シミュレーションによる膜ファウリング特性の評価
07 Mar. 2014 - 新規Eu2+付活蛍光体の理論探索
14 Feb. 2014, [Invited] - 計算化学手法によるファウリング防止膜の素材ポリマー探索と表面水構造解析
24 Jan. 2014, [Invited] - シミュレーション
22 Jan. 2014, [Invited] - Finding New Eu2+ Doped Phosphors for Light-Emitting Diodes by Computational Chemistry
Hiromitsu Takaba
IDW'13 The 20th International Display Workshops, 05 Dec. 2013, [Invited] - 耐ファウリング材料の探索－計算系
29 Nov. 2013, [Invited] - テラヘルツ波スペクトルのシミュレーション
28 Oct. 2013 - リチウム空気電池における反応生成物の析出過程の第一原理分子動力学法計算
19 Oct. 2013 - リチウム空気電池におけるカソード電極反応と電池性能に関する計算化学的研究
28 Sep. 2013 - 計算化学による黄・赤色発光LED用新規材料の探索手法の確立
28 Sep. 2013 - マルチスケール化学工学による物性から機能性材料設計への取り組み
18 Sep. 2013 - 表面改質による耐ファウリング性水処理膜の理論設計
13 Sep. 2013 - 糖鎖構造からのMSnスペクトル手法の開発
10 Sep. 2013 - Prediction of Membrane Fouling Properties Using Molecular Modeling Techniques
Hiromitsu Takaba
The 8th Conference of Aseanian Membrane Society(AMS 8), 16 Jul. 2013 - 浄水膜の表面近傍における相互作用エネルギー計算
24 May 2013 - 膜材とタンパク質の相互作用解析に基づくファウリング耐性の評価
21 May 2013 - Theoretical Assessment of Protein Adhesion Properties of Biomaterial Polymers
Hiromitsu Takaba
International Conference on Emerging Advanced Nanomaterials (ICEAN), 23 Nov. 2012, [Invited] - Chemoinformatics on Emission Properties of Eu2+-doped Phosphors
Hiromitsu Takaba
The Phosphor Safari 2012 in Taiwan, 15 Nov. 2012 - 機能性分離膜のシミュレーション
09 Nov. 2012, [Invited] - マルチスケールモデリングによる炭化水素系電解質膜の解析
02 Nov. 2012, [Invited] - 空気電池のセパレータ動向とシミュレーションによる電池評価について
26 Jul. 2012, [Invited] - 高分子形燃料電池電解質膜の劣化挙動解明のためのマルチスケールモデリング
15 Jun. 2012 - 量子論にもとづくマルチスケール化学工学の創成と応用
02 Mar. 2012, [Invited] - 高分子形燃料電池電解質の劣化機構解明へのマルチスケール化学工学によるアプローチ
16 Dec. 2011, [Invited] - Relationship Between Emission Property of Eu2+-Doped Phosphors and their Crystal Structures Investigated by Computational Chemistry
Hiromitsu Takaba
The Phosphor Safari (International Symposium for Phosphor Materials 2011 in Niigata), 22 Nov. 2011, [Invited] - 水とポリマーの界面相互作用の解明による低ファウリング膜の理論設計
17 Nov. 2011, [Invited] - Novel Atomic-scale Modeling Technique for Protein Fouling in Water Purification Membranes
Hiromitsu Takaba
The International Conference on Membranes: Environmental and Biological Applications, 18 Sep. 2011, [Invited] - Meso/Macro Scale Modeling of Lithium-Air Battery
Hiromitsu Takaba
18th International Conference on Solid State Ionics, 06 Jul. 2011, [Invited] - リチウム空気電池の電池特性シミュレーション:空気極構造とセパレータの影響
17 Jan. 2011, [Invited] - Frontier of Multi-Level Computational Chemistry in Catalysis
Hiromitsu Takaba
20th National Symposium on Catalysis for Energy Conversion and Conservation of Environment, 22 Dec. 2010, [Invited] - 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
2010 - 計算化学によるCO2アミン吸収のモデル化
05 Nov. 2009, [Invited] - Experiment Integrated Multiscale Computational Chemistry for Theoretical Design of Functional Polymers
Hiromitsu Takaba
Tohoku-INSA Workshop on Advanced Process and Characterization of Polymer Structure and its Relevance to Functional and Structural Properties of Polymer, 28 Oct. 2009, [Invited] - Experiment Integrated Multi-level Combinatorial Computational Chemistry for Design of Functional Materials
Hiromitsu Takaba
IUPAC 5th International Symposium on Novel Materials and their Synthesis (NMS-V) & 19th International Symposium on Fine Chemistry and Functional Polymers (FCFP-XIX), Oct. 2009, [Invited] - Ultra accelerated molecular dynamics study on electronic structure and luminous efficacy of PDP protecting layer
Hiromitsu Takaba
IMID/IDMC/ASIA DISPLAY 2009, Oct. 2009, [Invited] - 電池材料、エレクトロニクス材料のマルチレベルシミュレーション
11 Jun. 2009, [Invited] - 計算科学の応用展開
22 May 2009, [Invited] - Theoretical Design of PDP Protecting Layer based on Ultra-accelerated Quantum Chemical Molecular Dynamics
Hiromitsu Takaba
Korea-Japan PDP Forum 2008, Oct. 2008, [Invited] - Trans-disciplinary Approach to Molecular Modeling and Experiment in PDP Materials
Hiromitsu Takaba
IMID/IDMC/ASIA DISPLAY 2008, Oct. 2008, [Invited] - 膜分離工学におけるコンピュータ化学の新展開
24 Sep. 2008 - 量子論に基づく大規模化学反応シミュレーション技術の開発とプロセス設計への応用
07 Jun. 2008 - 量子論に基づくマルチレベル計算化学と化学工学への応用展開
05 Feb. 2008, [Invited] - PHOENICSの膜工学への応用と量子論等のミクロ手法との連携
04 Dec. 2007, [Invited] - 低分子有機物の膜吸着の分子シミュレーション
19 Jul. 2006, [Invited] - Design of Novel Zeolite Membrane Structure for high efficient CO2/N2 Separation using Combinatorial Simulation Technique
Hiromitsu Takaba
9th International Conference on Inorganic Membranes, Jun. 2006 - 計算化学を用いたセラミックス膜の気体透過機構の解明と性能予測法に関する研究
09 Jun. 2006 - Computational Modeling and Simulation Materials
Hiromitsu Takaba
The 3rd International Conference of “Computational Modeling and Simulation Materials”, Jun. 2004, [Invited] - 分子シミュレーションと透過理論の組み合わせ法によるゼオライト膜透過性の予測
18 Sep. 2003
Industrial Property Rights
- 特願2013-171583, スペクトル予測方法、スペクトル予測装置、およびプログラム
- 特許第5094000号, 特開2007-38136, 特願2005-225097, 膜の透過性予測方法
- 特開2011-220733, 特願2010-087767, スペクトル予測方法、スペクトル予測装置、およびプログラム
- 特許第4231372号, 2005-074342, 特願2003-309302, 電磁波を用いた膜分離装置、膜分離方法およびメンブレンレアクター
- 特開2005-128788, 特願2003-363610, 分離膜モジュールのシミュレーション方法、シミュレーション装置、プログラム該プログラムを記録したコンピュータ読み取り可能な記憶媒体
- 特開2007-319808, 特願2006-154070, 分離膜のシミュレーション方法、シミュレーション装置、プログラムおよび該プログラムを記録したコンピュータ読み取り可能な記憶媒体ならびに分離膜
Award
- Oct. 2010
- Jun. 2009
- Jun. 2009
- May 2008
不規則性多孔体微細構造最適化のための三次元多孔質シミュレータPOCO2の開発と応用
Award for the Excellent Poster, The 27th Anniversary International CBI Conference
Japan - Oct. 2007
Novel Approach to Study Metabolic Reaction using Computational Chemistry
Award for the Excellent Poster, The 27th Anniversary International CBI Conference, Award for the Excellent Poster, The 27th Anniversary International CBI Conference
Japan - Dec. 2006
Large-Scale Electronic Structure Calculation of Eu-Doped BaMgAl10O17 - Effects of Defects on Its Luminescence Properties
Outstanding Poster Paper Award, Outstanding Poster Paper Award
Japan - Jun. 2006
計算化学を用いたセラミックス膜の気体透過機構の解明と性能予測法に関する研究
Japan
Research Themes
- 01 Apr. 2022 - 31 Mar. 2025
Development of reverse design system for optimal membrane structure by JT-VAE machine learning
Grant-in-Aid for Scientific Research (C), Kogakuin University - 01 Apr. 2019 - 31 Mar. 2022
Theoretical design of optimum composition of fluorine-based composite perovskite solar cells with moisture resistance
Grant-in-Aid for Scientific Research (C), Kogakuin University - 01 Apr. 2014 - 31 Mar. 2017
Creation of new function of optically active ions having specific oxygen coordination in silica glass
Grant-in-Aid for Challenging Exploratory Research, National Institute of Advanced Industrial Science and Technology - 01 Apr. 2013 - 31 Mar. 2016
Establishment of Modeling Technique for Optimization of Li-air Battery
Grant-in-Aid for Scientific Research (C), Kogakuin University - 01 Apr. 2012 - 31 Mar. 2015
Fundamental Study for Theoretical Design of Rare-Earth Containing Materials by Ultra-Accelerated Quantum Chemical Molecular Dynamics Method
Grant-in-Aid for Scientific Research (B), Tohoku University - 2008 - 2012
Development of Multi-level Tribology Simulator based on Ultra-accelerated Quantum Chemical Molecular Dynamics
Grant-in-Aid for Scientific Research (S), Tohoku University - 2009 - 2011
Development of Practical Simulator of Interconnect Lifetime Based on Quantum Theory
Grant-in-Aid for Scientific Research (B), Tohoku University - 2008 - 2008
燃料電池およびＬｉ系蓄電池のモデリング - 2008 - 2008
Modeling of Fuel Cell and Li Contained Sencondary Battery - 2006 - 2008
Establishment and Application of Modeling Chemistry in Membrane Technology: Novel Design Method for Membrane Separation Systems
Grant-in-Aid for Young Scientists (A), Tohoku University - 2004 - 2007
Development of Tribochemical Reaction Simulator Based on Hybrid Quantum Chemical Molecular Dynamics Method
Grant-in-Aid for Scientific Research (S), Tohoku University - 2006 - 2006
マルチスケール計算化学による材料・プロセス設計 - 2001 - 2003
Novel regenerable cell culture system using signal responsive membrane substrate
Grant-in-Aid for Scientific Research (B), The University of Tokyo - 2000 - 2001
Development of stimuli responsive molecular recognition materials for chiral separation
Grant-in-Aid for Scientific Research (B), The University of Tokyo - 1999 - 2000
Membrane design for removal of environmental pollutant from waste water by plasma graft
Grant-in-Aid for Scientific Research (C), The University of Tokyo - 1999 - 2000
Study on Design Methodology for Inorganic Separation Membranes by Newly Developed Molecular Simulation Method
Grant-in-Aid for Scientific Research (B), The University of Tokyo - 1998 - 1998
膜工学における計算化学の応用展開 - 1998 - 1998
Development of novel compuational chemisty for membrane technologu
Member History
- May 2020 - Present
理事 - May 2020 - Present
副学会長 - May 2020 - Present
編集委員長 - Nov. 2024 - Dec. 2024
年会2024実行委員長 - Nov. 2023 - Nov. 2023
実行委員長 - Nov. 2022 - Nov. 2022
副実行委員長 - Nov. 2022 - Nov. 2022
副実行委員長 - Aug. 2022 - Present
Local Organizing Committee, 15th International Conference on Catalysis in Membrane Reactors(ICCMR-15) - Jun. 2022 - Jun. 2022
実行委員長 - Apr. 2020 - Mar. 2022
計算材料センター共同利用委員会委員 - Nov. 2021 - Nov. 2021
副実行委員長 - Apr. 2021 - Present
評議委員 - Apr. 2021 - Present
編集委員 - Dec. 2019 - Mar. 2020
実行委員 - Apr. 2016 - Mar. 2020
先導的研究開発委員会 - Aug. 2018 - Jun. 2019
特別研究会専門委員 - Mar. 2019 - Mar. 2019
実行委員 - May 2018 - May 2018
実行委員 - May 2015 - May 2017
評議員 - May 2015 - May 2017
編集委員 - May 2017 - Present
セッションオーガナイザー - May 2017 - Present
実行委員 - May 2016 - Present
実行委員 - Dec. 2013 - Nov. 2015
科学研究費委員会専門委員 - May 2015 - May 2015
実行委員 - Mar. 2015 - Present
分離プロセス部会副部会長 - Mar. 2010 - Feb. 2012
代議員 - Oct. 2011 - Nov. 2011
Symposium organizer, International Tribology Conference - May 2007 - May 2010
編集委員 - 2010 - Present
Secretary - 2009 - Present
Organizing Committee - 2009 - Present
Chair - Nov. 2008 - Present
実行委員, 日本コンピュータ化学会2009秋季年会 - 2008 - Present
Chair - Apr. 2005 - Mar. 2007
幹事 - Apr. 2006 - Present
世話人 - Mar. 2005 - Mar. 2006
出版委員, 分離技術会
