Early stage oxidation of Ni–Cr binary alloy (111), (110) and (100) surfaces: A combined density functional and quantum chemical molecular dynamics study

Corrosion Science ◽

10.1016/j.corsci.2013.03.020 ◽

2013 ◽

Vol 73 ◽

pp. 18-31 ◽

Cited By ~ 28

Author(s):

Nishith Kumar Das ◽

Tetsuo Shoji

Keyword(s):

Molecular Dynamics ◽

Binary Alloy ◽

Quantum Chemical ◽

Density Functional ◽

Early Stage ◽

Quantum Chemical Molecular Dynamics

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Early stage SCC initiation analysis of fcc Fe–Cr–Ni ternary alloy at 288°C: A quantum chemical molecular dynamics approach

Corrosion Science ◽

10.1016/j.corsci.2009.01.005 ◽

2009 ◽

Vol 51 (4) ◽

pp. 908-913 ◽

Cited By ~ 49

Author(s):

Nishith Kumar Das ◽

Ken Suzuki ◽

Kazuhiro Ogawa ◽

Tetsuo Shoji

Keyword(s):

Molecular Dynamics ◽

Ternary Alloy ◽

Quantum Chemical ◽

Early Stage ◽

Quantum Chemical Molecular Dynamics

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Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO2(111)-supported Pt catalyst

Applied Surface Science ◽

10.1016/j.apsusc.2004.10.141 ◽

2005 ◽

Vol 244 (1-4) ◽

pp. 644-647 ◽

Cited By ~ 4

Author(s):

Changho Jung ◽

Michihisa Koyama ◽

Momoji Kubo ◽

Akira Imamura ◽

Akira Miyamoto

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Density Functional ◽

Tight Binding ◽

Pt Catalyst ◽

Hydroxyl Groups ◽

Surface Hydroxyl ◽

Surface Hydroxyl Groups ◽

Quantum Chemical Molecular Dynamics ◽

Supported Pt Catalyst

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

Applied Catalysis A General ◽

10.1016/j.apcata.2006.02.049 ◽

2006 ◽

Vol 305 (1) ◽

pp. 64-69 ◽

Cited By ~ 23

Author(s):

Ryota Ishimoto ◽

Changho Jung ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

Akira Endou ◽

...

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Density Functional ◽

Catalytic Properties ◽

Tight Binding ◽

Pt Catalysts ◽

Supported Pt Catalysts ◽

Quantum Chemical Molecular Dynamics

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A theoretical study on the cyclopropane adsorption onto the copper surfaces by density functional theory and quantum chemical molecular dynamics methods

Journal of Molecular Catalysis A Chemical ◽

10.1016/j.molcata.2004.04.044 ◽

2004 ◽

Vol 220 (2) ◽

pp. 189-198 ◽

Cited By ~ 14

Author(s):

Xiaojing Wang ◽

Parasuraman Selvam ◽

Chen Lv ◽

Momoji Kubo ◽

Akira Miyamoto

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Quantum Chemical ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Copper Surfaces ◽

Molecular Dynamics Methods ◽

Quantum Chemical Molecular Dynamics

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Investigation of the dissociative adsorption for cyclopropane on the copper surface by density functional theory and quantum chemical molecular dynamics method

Surface Science ◽

10.1016/j.susc.2006.10.043 ◽

2007 ◽

Vol 601 (3) ◽

pp. 679-685 ◽

Cited By ~ 3

Author(s):

Xiaojing Wang ◽

Yajun Wang ◽

Chen Lv ◽

Momoji Kubo ◽

Akira Miyamoto

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Quantum Chemical ◽

Density Functional ◽

Dissociative Adsorption ◽

Copper Surface ◽

Molecular Dynamics Method ◽

Functional Theory ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Density functional theory and tight-binding quantum chemical molecular dynamics calculations on Ce1–xCuxO2–δ catalyst and the adsorptions of CH3OH and CH3O on Ce1–xCuxO2–δ

Chemical Physics Letters ◽

10.1016/j.cplett.2003.12.008 ◽

2004 ◽

Vol 384 (1-3) ◽

pp. 30-34 ◽

Cited By ~ 16

Author(s):

Yi Luo ◽

Yuki Ito ◽

Huifeng Zhong ◽

Akira Endou ◽

Momoji Kubo ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Quantum Chemical ◽

Density Functional ◽

Tight Binding ◽

Functional Theory ◽

Molecular Dynamics Calculations ◽

Quantum Chemical Molecular Dynamics

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Quantum Chemical Molecular Dynamics Study of the Water–Gas Shift Reaction on a Pd/MgO(100) Catalyst Surface

The Journal of Physical Chemistry C ◽

10.1021/jp310946x ◽

2013 ◽

Vol 117 (10) ◽

pp. 5051-5066 ◽

Cited By ~ 7

Author(s):

Farouq Ahmed ◽

Ryuji Miura ◽

Nozomu Hatakeyama ◽

Hiromitsu Takaba ◽

Akira Miyamoto ◽

...

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Catalyst Surface ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Shift Reaction ◽

Water Gas ◽

Quantum Chemical Molecular Dynamics

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1403 Quantum chemical molecular dynamics study of effect of defects and strain on band gap of HfO_2 films

The Proceedings of The Computational Mechanics Conference ◽

10.1299/jsmecmd.2005.18.259 ◽

2005 ◽

Vol 2005.18 (0) ◽

pp. 259-260

Author(s):

Yuta ITO ◽

Ken SUZUKI ◽

Hideo MIURA

Keyword(s):

Molecular Dynamics ◽

Band Gap ◽

Quantum Chemical ◽

Quantum Chemical Molecular Dynamics

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Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-like Carbon Films: Quantum Chemical Molecular Dynamics Simulation

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2014-0034 ◽

2014 ◽

Vol 13 (3) ◽

pp. 177-178

Author(s):

Hiroki MURABAYASHI ◽

Takeshi TSURUDA ◽

Yang WANG ◽

Yoshihiko KOBAYASHI ◽

Shandan BAI ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Chemical Reaction ◽

Quantum Chemical ◽

Carbon Films ◽

Dynamics Simulation ◽

Diamond Like Carbon ◽

Quantum Chemical Molecular Dynamics

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Quantum Chemical Molecular-Dynamics Simulation Demonstrates Fullerene Formation

MRS Bulletin ◽

10.1557/mrs2003.137 ◽

2003 ◽

Vol 28 (7) ◽

pp. 472-472

Author(s):

Steven Trohalaki

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Fullerene Formation ◽

Quantum Chemical Molecular Dynamics

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