J111026 First-Principles Molecular Dynamics and Tight-Binding Quantum Chemical Molecular Dynamics Studies of Super-Low Friction Mechanism on Carbon Nitride Films Interface

First Principles Molecular Dynamics

Tight-Binding Quantum Chemical Molecular Dynamics and First-Principles Molecular Dynamics Studies of Super-Low Friction Mechanism on Carbon Nitride Coatings

ECS Meeting Abstracts ◽

10.1149/ma2012-02/3/284 ◽

2012 ◽

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Quantum Chemical ◽

Carbon Nitride ◽

Tight Binding ◽

Low Friction ◽

Friction Mechanism ◽

Nitride Coatings ◽

First Principles Molecular Dynamics

6AM2-C-6 Low Friction Mechanism of Carbon Nitride Based on Tight-Binding Quantum Chemical Molecular Dynamics and First-Principles Molecular Dynamics Simulations

The Proceedings of the Symposium on Micro-Nano Science and Technology ◽

10.1299/jsmemnm.2013.5.119 ◽

2013 ◽

Vol 2013.5 (0) ◽

pp. 119-120

Author(s):

Seiichiro Sato ◽

Yoshihiko Kobayashi ◽

Shandan Bai ◽

Yuji Higuchi ◽

Nobuki Ozawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Quantum Chemical ◽

Carbon Nitride ◽

Tight Binding ◽

Low Friction ◽

Friction Mechanism ◽

Dynamics Simulations ◽

First-Principles Molecular Dynamics and Tight-Binding Quantum Chemical Molecular Dynamics Simulations on TribochemicalReaction Dynamics and Low-Friction Mechanismof Diamond-Like Carbon

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2012-0022 ◽

2013 ◽

Vol 12 (1) ◽

pp. A3-A13 ◽

Cited By ~ 3

Author(s):

Momoji KUBO

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Quantum Chemical ◽

Tight Binding ◽

Diamond Like Carbon ◽

Low Friction ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Tight-binding quantum chemical molecular dynamics simulations of the low friction mechanism of fluorine-terminated diamond-like carbon films

RSC Advances ◽

10.1039/c4ra04065a ◽

2014 ◽

Vol 4 (64) ◽

pp. 33739 ◽

Cited By ~ 25

Author(s):

Shandan Bai ◽

Hiroki Murabayashi ◽

Yoshihiko Kobayashi ◽

Yuji Higuchi ◽

Nobuki Ozawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Quantum Chemical ◽

Tight Binding ◽

Carbon Films ◽

Diamond Like Carbon ◽

Low Friction ◽

Friction Mechanism ◽

Dynamics Simulations ◽

S1106-1-6 Examination of the low friction mechanism of diamond-like carbon using the quantum chemical molecular dynamics method

The proceedings of the JSME annual meeting ◽

10.1299/jsmemecjo.2010.4.0_73 ◽

2010 ◽

Vol 2010.4 (0) ◽

pp. 73-74

Author(s):

Kentaro HAYASHI ◽

Nobuki OZAWA ◽

Tomomi SHIMAZAKI ◽

Momoji KUBO

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Molecular Dynamics Method ◽

Diamond Like Carbon ◽

Low Friction ◽

Friction Mechanism ◽

Dynamics Method

Chemical reaction dynamics of PeCB and TCDD decomposition: A tight-binding quantum chemical molecular dynamics study with first-principles parameterization

International Journal of Quantum Chemistry ◽

10.1002/qua.20396 ◽

2005 ◽

Vol 102 (3) ◽

pp. 318-327 ◽

Cited By ~ 15

Author(s):

Ai Suzuki ◽

Parasuraman Selvam ◽

Tomonori Kusagaya ◽

Seiichi Takami ◽

Momoji Kubo ◽

...

Keyword(s):

Molecular Dynamics ◽

Chemical Reaction ◽

First Principles ◽

Quantum Chemical ◽

Tight Binding ◽

Reaction Dynamics ◽

Chemical Reaction Dynamics ◽

2410 Tribochemical Reaction Dynamics Simulation by First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Methods

The Proceedings of The Computational Mechanics Conference ◽

10.1299/jsmecmd.2013.26._2410-1_ ◽

2013 ◽

Vol 2013.26 (0) ◽

pp. _2410-1_-_2410-2_

Author(s):

Momoji Kubo

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Quantum Chemical ◽

Tight Binding ◽

Reaction Dynamics ◽

Dynamics Simulation ◽

Tribochemical Reaction ◽

Molecular Dynamics Methods ◽

Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly 4fAtomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method

Japanese Journal of Applied Physics ◽

10.1143/jjap.46.2505 ◽

2007 ◽

Vol 46 (4B) ◽

pp. 2505-2509 ◽

Cited By ~ 8

Author(s):

Akira Endou ◽

Hiroaki Onuma ◽

Sun-ho Jung ◽

Ryota Ishimoto ◽

Hideyuki Tsuboi ◽

...

Keyword(s):

Molecular Dynamics ◽

Rare Earth ◽

Rare Earth Elements ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Orbitals ◽

Molecular Dynamics Method ◽

Dynamics Method

Fate of methanol molecule sandwiched between hydrogen-terminated diamond-like carbon films by tribochemical reactions: tight-binding quantum chemical molecular dynamics study

Faraday Discussions ◽

10.1039/c2fd00125j ◽

2012 ◽

Vol 156 ◽

pp. 137 ◽

Cited By ~ 28

Author(s):

Kentaro Hayashi ◽

Seiichiro Sato ◽

Shandan Bai ◽

Yuji Higuchi ◽

Nobuki Ozawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Tight Binding ◽

Carbon Films ◽

Methanol Molecule ◽

Diamond Like Carbon ◽

Tribochemical Reactions ◽

123 Tribochemical Reaction Dynamics Simulation by SCF-Tight-Binding Quantum Chemical Molecular Dynamics

The Proceedings of The Computational Mechanics Conference ◽

10.1299/jsmecmd.2009.22.696 ◽

2009 ◽

Vol 2009.22 (0) ◽

pp. 696-697

Author(s):

Momoji KUBO ◽

Tasuku ONODERA ◽

Kentaro HAYASHI ◽

Tomomi SHIMAZAKI ◽

Ai SUZUKI ◽

...

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Tight Binding ◽

Reaction Dynamics ◽

Dynamics Simulation ◽

Tribochemical Reaction ◽