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51

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:

Journal of Physics and Chemistry of Solids

Year:

2009

Language:

english

File:

PDF, 803 KB

english, 2009

52

A density functional investigation of charge transfer and structural distortions of cuprous(I) bis-phenanthroline under photo-induced excitation

Xiaojing Wang, Wei Wang, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2006

Language:

english

File:

PDF, 325 KB

english, 2006

53

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,

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 1.08 MB

english, 2009

54

Object-based modeling of SOFC system: dynamic behavior of micro-tube SOFC

Tomoyuki Ota, Michihisa Koyama, Ching-ju Wen, Koichi Yamada, Hiroshi Takahashi

Journal:

Journal of Power Sources

Year:

2003

Language:

english

File:

PDF, 310 KB

english, 2003

55

Oxidation mechanism in the metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling

Abdul Rajjak Shaikh, Ewa Broclawik, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Journal:

Journal of Molecular Modeling

Year:

2007

Language:

english

File:

PDF, 415 KB

english, 2007

56

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

Journal:

Topics in Catalysis

Year:

2009

Language:

english

File:

PDF, 393 KB

english, 2009

57

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

Journal:

Topics in Catalysis

Year:

2009

Language:

english

File:

PDF, 488 KB

english, 2009

58

Periodic density functional and tight-binding quantum chemical molecular dynamics study of catalytic properties on γ-Al2O3 supported Pt catalysts

Ryota Ishimoto, Changho Jung, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Journal:

Applied Catalysis A: General

Year:

2006

Language:

english

File:

PDF, 394 KB

english, 2006

59

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

Journal:

Applied Surface Science

Year:

2008

Language:

english

File:

PDF, 486 KB

english, 2008

60

Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS2 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, N

Journal:

Applied Surface Science

Year:

2008

Language:

english

File:

PDF, 424 KB

english, 2008

61

Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH2NH)-Ti-Cl2

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

Journal:

Applied Surface Science

Year:

2008

Language:

english

File:

PDF, 281 KB

english, 2008

62

Different support effect of M/ZrO2 and M/CeO2 (M = Pd and Pt) catalysts on CO adsorption: A periodic density functional study

Changho Jung, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Ewa Broclawik, Akira Miyamoto

Journal:

Catalysis Today

Year:

2006

Language:

english

File:

PDF, 426 KB

english, 2006

63

A theoretical investigation of the photo-induced intramolecular charge transfer excitation of cuprous (I) bis-phenanthroline by density functional theory

Xiaojing Wang, Chen Lv, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Journal:

Journal of Organometallic Chemistry

Year:

2005

Language:

english

File:

PDF, 390 KB

english, 2005

64

A graph theoretical approach to the effect of mutation on the flexibility of the DNA binding domain of p53 protein

Shah Md. Abdur Rauf, Mohamed Ismael, Kamlesh Kumar Sahu, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kub

Journal:

Chemical Papers

Year:

2009

Language:

english

File:

PDF, 427 KB

english, 2009

65

Molecular dynamics simulation based on the multi-component molecular orbital method: Application to

Takayoshi Ishimoto, Michihisa Koyama

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 450 KB

english, 2012

66

Chemical durability of Solid Oxide Fuel Cells: Influence of impurities on long-term performance

Kazunari Sasaki, Kengo Haga, Tomoo Yoshizumi, Daisuke Minematsu, Eiji Yuki, RunRu Liu, Chie Uryu, Toshihiro Oshima, Teppei Ogura, Yusuke Shiratori, Kohei Ito, Michihisa Koyama, Katsumi Yokomoto

Journal:

Journal of Power Sources

Year:

2011

Language:

english

File:

PDF, 3.83 MB

english, 2011

67

Stability and hydration structure of model perfluorosulfonic acid compound systems, CF3SO3H(H2O)n (n = 1–4), and its isotopomer by the direct treatment of H/D nuclear quantum effects

Takayoshi Ishimoto, Teppei Ogura, Michihisa Koyama

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 639 KB

english, 2011

68

Pharmacokinetic simulator with three-dimensional graphical models: Sociotechnological interface of pharmacokinetics for medical personnel, patients, and medicinal chemists

Michihisa Koyama, Kotaro Okushi, Hideyuki Tsuboi, Momoji Kubo, Carlos A. Del Carpio, Ewa Broclawik, Kazumi Nishijima, Tetsuya Terasaki, Akira Miyamoto

Journal:

International Congress Series

Year:

2005

Language:

english

File:

PDF, 330 KB

english, 2005

69

Study of Carbon Monoxide Oxidation on CeO 2 (111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics

Alam, Md. Khorshed, Ahmed, Farouq, Nakamura, Katsuyoshi, Suzuki, Ai, Sahnoun, Riadh, Tsuboi, Hideyuki, Koyama, Michihisa, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Del Carpio, Carlos A., Ku

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 485 KB

english, 2009

70

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:

Journal of the Society for Information Display

Year:

2007

Language:

english

File:

PDF, 1.13 MB

english, 2007

71

A Computational Chemistry Study on Friction of h-MoS 2 . Part I. Mechanism of Single Sheet Lubrication

Onodera, Tasuku, Morita, Yusuke, Suzuki, Ai, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Dassenoy, Fabrice, Minfray, Clotilde, Joly-Pottuz,

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 2.81 MB

english, 2009

72

A Key Mechanism of Ethanol Electrooxidation Reaction in a Noble-Metal-Free Metal–Organic Framework

Ishimoto, Takayoshi, Ogura, Teppei, Koyama, Michihisa, Yang, Lifen, Kinoshita, Shozo, Yamada, Teppei, Tokunaga, Makoto, Kitagawa, Hiroshi

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.91 MB

english, 2013

73

Dynamics of Hydrogen Spillover on Pt/γ-Al 2 O 3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study

Ahmed, Farouq, Alam, Md. Khorshed, Suzuki, Ai, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Del Carpio, Carlos A., Kubo, Momoji, Miyamoto, Akira

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 2.70 MB

english, 2009

74

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 Carp

Journal:

Tribology Transactions

Year:

2008

Language:

english

File:

PDF, 876 KB

english, 2008

75

[ECS 216th ECS Meeting - Vienna, Austria (October 4 - October 9, 2009)] ECS Transactions - A DFT Study for the Durability of Perfluorosulfonic Acid Membrane

Tokumasu, Takashi, Ogawa, Izumi, Koyama, Michihisa, Ishimoto, Takayoshi, Miyamoto, Akira

Year:

2009

Language:

english

File:

PDF, 236 KB

english, 2009

76

Theoretical study on oxidation reaction mechanism on Au catalyst in direct alkaline fuel cell

Ishimoto, Takayoshi, Kazuno, Hiroki, Kishida, Takayuki, Koyama, Michihisa

Journal:

Solid State Ionics

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

77

Microstructure evolution of NiO–YSZ cermet during sintering

Liu, Shu-Sheng, Koyama, Michihisa, Toh, Shoichi, Matsumura, Syo

Journal:

Solid State Ionics

Year:

2014

Language:

english

File:

PDF, 1.94 MB

english, 2014

78

Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO

Zhu, Zhigang, Chutia, Arunabhiram, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Del Carpio, Carlos A., Miyamoto, Akira

Journal:

Japanese Journal of Applied Physics

Year:

2008

Language:

english

File:

PDF, 538 KB

english, 2008

79

Sintering Simulation for Porous Material by Integrating Molecular Dynamics and Master Sintering Curve

Nakao, Kazuhide, Ishimoto, Takayoshi, Koyama, Michihisa

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 3.64 MB

english, 2014

80

A scenario analysis of future energy systems based on an energy flow model represented as functionals of technology options

Kikuchi, Yasunori, Kimura, Seiichiro, Okamoto, Yoshitaka, Koyama, Michihisa

Journal:

Year:

2014

Language:

english

File:

PDF, 2.49 MB

english, 2014

81

Theoretical Study on Dissolution and Reprecipitation Mechanism of Pt Complex in Pt Electrocatalyst

Ishimoto, Takayoshi, Ogura, Teppei, Umeda, Minoru, Koyama, Michihisa

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 2.55 MB

english, 2011

82

ECS Transactions [ECS 219th ECS Meeting - Montreal, QC, Canada (May 1 - May 6, 2011)] - Computational Study on Impurities Poisoning and Degradation of an SOFC Anode Based on Density Functional Theory

Ogura, Teppei, Nakao, Kazuhide, Ishimoto, Takayoshi, Koyama, Michihisa

Year:

2011

Language:

english

File:

PDF, 393 KB

english, 2011

83

First-Principles Study on Proton Dissociation Properties of Fluorocarbon- and Hydrocarbon-Based Membranes in Low Humidity Conditions

Koyama, Michihisa, Bada, Kazunori, Sasaki, Kenji, Tsuboi, Hideyuki, Endou, Akira, Kubo, Momoji, Del Carpio, Carlos A., Broclawik, Ewa, Miyamoto, Akira

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 295 KB

english, 2006

84

Tribochemical Reaction Dynamics of Phosphoric Ester Lubricant Additive by Using a Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method

Koyama, Michihisa, Hayakawa, Jun, Onodera, Tasuku, Ito, Kosuke, Tsuboi, Hideyuki, Endou, Akira, Kubo, Momoji, Del Carpio, Carlos A., Miyamoto, Akira

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 365 KB

english, 2006

85

Computational Evaluation of Electrical Conductivity on SiC and the Influence of Crystal Defects

Tsuboi, Hideyuki, Kabasawa, Megumi, Ouchi, Seika, Sato, Miki, Sahnoun, Riadh, Koyama, Michihisa, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoj, Del Carpio, Carlos A., Kitou, Yasuo,

Journal:

Materials Science Forum

Year:

2009

Language:

english

File:

PDF, 508 KB

english, 2009

86

The valence band structure of AgxRh1–x alloy nanoparticles

Yang, Anli, Sakata, Osami, Kusada, Kohei, Yayama, Tomoe, Yoshikawa, Hideki, Ishimoto, Takayoshi, Koyama, Michihisa, Kobayashi, Hirokazu, Kitagawa, Hiroshi

Journal:

Applied Physics Letters

Year:

2014

Language:

english

File:

PDF, 1.38 MB

english, 2014

87

[ECS 216th ECS Meeting - Vienna, Austria (October 4 - October 9, 2009)] ECS Transactions - Theoretical Study on Dissoloved Structure of Pt Complex in Polymer Electrolyte Fuel Cell

Ishimoto, Takayoshi, Nagumo, Ryo, Ogura, Teppei, Koyama, Michihisa

Year:

2009

Language:

english

File:

PDF, 738 KB

english, 2009

88

ECS Transactions [ECS 219th ECS Meeting - Montreal, QC, Canada (May 1 - May 6, 2011)] - Theoretical Study on Chemical Degradation Mechanism of Nafion Side Chain by the Attack of OH Radical in Polymer Electrolyte Fuel Cell

Ishimoto, Takayoshi, Ogura, Teppei, Koyama, Michihisa

Year:

2011

Language:

english

File:

PDF, 353 KB

english, 2011

89

Chemical Degradation Mechanism of Model Compound, CF[sub 3](CF[sub 2])[sub 3]O(CF[sub 2])[sub 2]OCF[sub 2]SO[sub 3]H, of PFSA Polymer by Attack of Hydroxyl Radical in PEMFCs

Ishimoto, Takayoshi, Nagumo, Ryo, Ogura, Teppei, Ishihara, Takashi, Kim, Boyeong, Miyamoto, Akira, Koyama, Michihisa

Journal:

Journal of The Electrochemical Society

Year:

2010

Language:

english

File:

PDF, 360 KB

english, 2010

90

Simulation of Electron Diffusion in TiO 2 Porous Structures in Dye-Sensitized Solar Cells

Ogiya, Kei, Lv, Chen, Suzuki, Ai, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Del Carpio, Carlos A., Deka, Ramesh C., Kubo, Momoji, Miyamo

Journal:

Japanese Journal of Applied Physics

Year:

2009

Language:

english

File:

PDF, 229 KB

english, 2009

91

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

Journal:

Japanese Journal of Applied Physics

Year:

2007

Language:

english

File:

PDF, 319 KB

english, 2007

92

A Theoretical Study of the Effect of Eu ion Dopant on the Electronic Excitations of Yttrium Oxide and Yttrium Oxy-Sulphide

Govindasamy, Agalya, Lv, Chen, Tsuboi, Hideyuki, Koyama, Michihisa, Endou, Akira, Kubo, Momoji, Broclawik, Ewa, Miyamoto, Akira

Journal:

Japanese Journal of Applied Physics

Year:

2006

Language:

english

File:

PDF, 181 KB

english, 2006

93

[ECS 216th ECS Meeting - Vienna, Austria (October 4 - October 9, 2009)] ECS Transactions - Theoretical Study for Properties of SOFC Anode Using Three-Dimensional Porous Structure Simulator

Ogura, Teppei, Ishimoto, Takayoshi, Nagumo, Ryo, Koyama, Michihisa

Year:

2009

Language:

english

File:

PDF, 1.24 MB

english, 2009

94

The Mechanism of Porous Sm[sub 0.5]Sr[sub 0.5]CoO[sub 3] Cathodes Used in Solid Oxide Fuel Cells

Koyama, Michihisa, Wen, Ching-ju, Masuyama, Takuya, Otomo, Junichiro, Fukunaga, Hiroshi, Yamada, Koichi, Eguchi, Koichi, Takahashi, Hiroshi

Journal:

Journal of The Electrochemical Society

Year:

2001

Language:

english

File:

PDF, 415 KB

english, 2001

95

ECS Transactions [ECS 219th ECS Meeting - Montreal, QC, Canada (May 1 - May 6, 2011)] - Theoretical Study for the Sintering of Nickel Anode in Solid Oxide Fuel Cell

Nakao, Kazuhide, Ogura, Teppei, Ishimoto, Takayoshi, Koyama, Michihisa

Year:

2011

Language:

english

File:

PDF, 834 KB

english, 2011

96

La[sub 0.6]Ba[sub 0.4]CoO[sub 3] as a Cathode Material for Solid Oxide Fuel Cells Using a BaCeO[sub 3] Electrolyte

Koyama, Michihisa, Wen, Ching-ju, Yamada, Koichi

Journal:

Journal of The Electrochemical Society

Year:

2000

Language:

english

File:

PDF, 560 KB

english, 2000

97

First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(111) surface

Liu, Shixue, Ishimoto, Takayoshi, Koyama, Michihisa

Journal:

Applied Surface Science

Year:

2015

Language:

english

File:

PDF, 1.80 MB

english, 2015

98

Conceptual design of light integrated gasification fuel cell based on thermodynamic process simulation

Taufiq, Bin Nur, Kikuchi, Yasunori, Ishimoto, Takayoshi, Honda, Kuniaki, Koyama, Michihisa

Journal:

Year:

2015

Language:

english

File:

PDF, 1.67 MB

english, 2015

99

Multi-Level Simulation Study of Crystal Growth and Defect Formation Processes in SiC

Takaba, Hiromitsu, Sagawa, Ai, Sato, Miki, Ouchi, Seika, Yoshida, Yuko, Hayashi, Yukie, Sato, Emi, Inaba, Kenji, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira,

Journal:

Materials Science Forum

Year:

2009

Language:

english

File:

PDF, 912 KB

english, 2009

100

Theoretical Investigation of the Photophysical Properties of Black Dye Sensitizer [(H 3 -tctpy)M(NCS) 3 ] - (M = Fe, Ru, Os) in Dye Sensitized Solar Cells

Govindasamy, Agalya, Lv, Chen, Tsuboi, Hideyuki, Koyama, Michihisa, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Del Carpio, Carlos A., Miyamoto, Akira

Journal:

Japanese Journal of Applied Physics

Year:

2007

Language:

english

File:

PDF, 124 KB

english, 2007

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