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

Akira Endou; Hiroaki Onuma; Sun-ho Jung; Ryota Ishimoto; Hideyuki Tsuboi; Michihisa Koyama; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto

doi:10.1143/jjap.46.2505

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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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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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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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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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 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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Development of an Ultra-Accelerated Quantum Chemical Molecular Dynamics Method and its Application to Ion Transport in Li-ion Battery

10.7567/ssdm.2009.p-14-7 ◽

2009 ◽

Author(s):

Y. Suzuki ◽

T. Ogawa ◽

H. Tsuboi ◽

N. Hatakeyama ◽

A. Endou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ion Transport ◽

Quantum Chemical ◽

Molecular Dynamics Method ◽

Li Ion Battery ◽

Li Ion ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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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 ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Application of the Quantum Chemical Molecular Dynamics Method to Analyze the Sodium-Water Reaction in Multiphase Domain

JAPANESE JOURNAL OF MULTIPHASE FLOW ◽

10.3811/jjmf.2020.013 ◽

2020 ◽

Vol 34 (1) ◽

pp. 134-139

Author(s):

Ai SUZUKI ◽

Masayuki MIYANO ◽

Ryuji MIURA ◽

Kuniaki ARA

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Molecular Dynamics Method ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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