2003
DOI: 10.1143/jjap.42.1859
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Quantum Chemical Molecular Dynamics Simulation of the Plasma Etching Processes

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Cited by 39 publications
(38 citation statements)
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“…In our program, the parameters are determined on the basis of DFT calculation results. This can realize both high calculation speed and high accuracy (Elanany et al, 2002(Elanany et al, , 2003Sasata et al, 2003;Jung et al, 2003). The crystal lattice size used for Colors calculations on truncated MTX-Asp27 complex and MTX-Thr113 complex was 20 Å 9 20 Å 9 20 Å and that on binding site containing MTX, Thr113, and Asp27 was 30 Å 9 30 Å 9 30 Å .…”
Section: Tight-binding Quantum Chemical Molecular Dynamics Methodsmentioning
confidence: 99%
“…In our program, the parameters are determined on the basis of DFT calculation results. This can realize both high calculation speed and high accuracy (Elanany et al, 2002(Elanany et al, , 2003Sasata et al, 2003;Jung et al, 2003). The crystal lattice size used for Colors calculations on truncated MTX-Asp27 complex and MTX-Thr113 complex was 20 Å 9 20 Å 9 20 Å and that on binding site containing MTX, Thr113, and Asp27 was 30 Å 9 30 Å 9 30 Å .…”
Section: Tight-binding Quantum Chemical Molecular Dynamics Methodsmentioning
confidence: 99%
“…In our program, the parameters are determined on the basis of DFT calculation results. This can realize both high calculation speed and high accuracy (Elanany et al, 2002(Elanany et al, , 2003Sasata et al, 2003, Jung et al, 2003.…”
Section: Methodsmentioning
confidence: 99%
“…Tight-binding quantum chemical molecular dynamics calculations were performed using our original 'Colors' program [13][14][15][16]. In this program, the total energy is expressed by Eq.…”
Section: Tight-binding Quantum Chemical Molecular Dynamics Methodsmentioning
confidence: 99%
“…In our program, the parameters are determined on the basis of DFT calculation results. This can realize both high calculation speed and high accuracy [13][14][15][16].…”
Section: Tight-binding Quantum Chemical Molecular Dynamics Methodsmentioning
confidence: 99%
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