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

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

doi:10.1021/jp061210m

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

The Journal of Physical Chemistry B ◽

10.1021/jp061210m ◽

2006 ◽

Vol 110 (35) ◽

pp. 17507-17511 ◽

Cited By ~ 45

Author(s):

Michihisa Koyama ◽

Jun Hayakawa ◽

Tasuku Onodera ◽

Kosuke Ito ◽

Hideyuki Tsuboi ◽

...

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Tight Binding ◽

Reaction Dynamics ◽

Lubricant Additive ◽

Molecular Dynamics Method ◽

Tribochemical Reaction ◽

Phosphoric Ester ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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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 ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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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 ◽

Quantum Chemical Molecular Dynamics

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Development of SCF-Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Polymer Electrolyte Fuel Cell

ECS Meeting Abstracts ◽

10.1149/ma2006-01/36/1222 ◽

2006 ◽

Keyword(s):

Molecular Dynamics ◽

Fuel Cell ◽

Polymer Electrolyte ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

Polymer Electrolyte Fuel Cell ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

Applied Surface Science ◽

10.1016/j.apsusc.2005.05.089 ◽

2006 ◽

Vol 252 (7) ◽

pp. 2598-2602 ◽

Cited By ~ 7

Author(s):

Yuki Ito ◽

Changho Jung ◽

Yi Luo ◽

Michihisa Koyama ◽

Akira Endou ◽

...

Keyword(s):

Molecular Dynamics ◽

Computational Chemistry ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

Automotive Catalysts ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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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 ◽

Quantum Chemical Molecular Dynamics

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Tight-Binding Quantum Chemical Molecular Dynamics Method: a Novel Approach to the Understanding and Design of New Materials and Catalysts

ChemInform ◽

10.1002/chin.200530214 ◽

2005 ◽

Vol 36 (30) ◽

Author(s):

Parasuraman Selvam ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

Momoji Kubo ◽

Akira Miyamoto

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

New Materials ◽

Novel Approach ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Tribochemical Reaction Dynamics Simulation of Hydrogen on a Diamond-like Carbon Surface Based on Tight-Binding Quantum Chemical Molecular Dynamics

The Journal of Physical Chemistry C ◽

10.1021/jp207065n ◽

2011 ◽

Vol 115 (46) ◽

pp. 22981-22986 ◽

Cited By ~ 68

Author(s):

Kentaro Hayashi ◽

Kotoe Tezuka ◽

Nobuki Ozawa ◽

Tomomi Shimazaki ◽

Koshi Adachi ◽

...

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Tight Binding ◽

Reaction Dynamics ◽

Dynamics Simulation ◽

Carbon Surface ◽

Diamond Like Carbon ◽

Tribochemical Reaction ◽

Quantum Chemical Molecular Dynamics

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Development of Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation Process into Pre-amorphized Silicon Substrate

10.7567/ssdm.2005.p1-21 ◽

2005 ◽

Author(s):

Tsuyoshi Masuda ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

Akira Endou ◽

Momoji Kubo ◽

...

Keyword(s):

Molecular Dynamics ◽

Silicon Substrate ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

Boron Implantation ◽

Implantation Process ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Tight-binding quantum chemical molecular dynamics method: a novel approach to the understanding and design of new materials and catalysts

Catalysis Today ◽

10.1016/j.cattod.2004.12.020 ◽

2005 ◽

Vol 100 (1-2) ◽

pp. 11-25 ◽

Cited By ~ 15

Author(s):

Parasuraman Selvam ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

Momoji Kubo ◽

Akira Miyamoto

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

New Materials ◽

Novel Approach ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Development of Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation into Preamorphized Silicon Substrate

Japanese Journal of Applied Physics ◽

10.1143/jjap.45.2970 ◽

2006 ◽

Vol 45 (4B) ◽

pp. 2970-2974 ◽

Cited By ~ 8

Author(s):

Tsuyoshi Masuda ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

Akira Endou ◽

Momoji Kubo ◽

...

Keyword(s):

Molecular Dynamics ◽

Silicon Substrate ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

Boron Implantation ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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