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Ohta, Yasuhito (2026) Annihilation process of a diagonally arranged dislocation pair in graphene: density-functional tight-binding molecular dynamics and first-principles studies. Computational Materials Science, 261. doi:10.1016/j.commatsci.2025.114301

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Reference TypeJournal (article/letter/editorial)
TitleAnnihilation process of a diagonally arranged dislocation pair in graphene: density-functional tight-binding molecular dynamics and first-principles studies
JournalComputational Materials Science
AuthorsOhta, YasuhitoAuthor
Year2026 (January)Volume261
PublisherElsevier BV
DOIdoi:10.1016/j.commatsci.2025.114301Search in ResearchGate
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Mindat Ref. ID19080083Long-form Identifiermindat:1:5:19080083:5
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Full ReferenceOhta, Yasuhito (2026) Annihilation process of a diagonally arranged dislocation pair in graphene: density-functional tight-binding molecular dynamics and first-principles studies. Computational Materials Science, 261. doi:10.1016/j.commatsci.2025.114301
Plain TextOhta, Yasuhito (2026) Annihilation process of a diagonally arranged dislocation pair in graphene: density-functional tight-binding molecular dynamics and first-principles studies. Computational Materials Science, 261. doi:10.1016/j.commatsci.2025.114301
In(2026) Computational Materials Science Vol. 261. Elsevier BV

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See Also

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Kawamura, Yuki, Ohta, Yasuhito (2022) Annihilation dynamics of a dislocation pair in graphene: Density-functional tight-binding molecular dynamics simulations and first principles study. Computational Materials Science, 205. 111224pp. doi:10.1016/j.commatsci.2022.111224
Ohta, Yasuhito (2017) Temperature-dependent BN cluster formation dynamics from a boron cluster: Density-functional tight-binding molecular dynamics simulations. Computational Materials Science, 139. 16-25 doi:10.1016/j.commatsci.2017.07.018
Basanta, M.A., Dappe, Y.J., JelĂ­nek, P., Ortega, J. (2007) Optimized atomic-like orbitals for first-principles tight-binding molecular dynamics. Computational Materials Science, 39 (4). 759-766 doi:10.1016/j.commatsci.2006.09.003
Ohta, Yasuhito, Okamoto, Yoshiko, Irle, Stephan, Morokuma, Keiji (2009) Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster. Carbon, 47. 1270-1275 doi:10.1016/j.carbon.2009.01.003
Toraman, Gozdenur, Sert, Elif, Gulasik, Hasan, Toffoli, Daniele, Ustunel, Hande, Gurses, Ercan (2021) Polymer interfaces with carbon nanostructures: First principles density functional theory and molecular dynamics study of polyetheretherketone adsorption on graphene and nanotubes. Computational Materials Science, 191. 110320pp. doi:10.1016/j.commatsci.2021.110320
Koskinen, Pekka, MĂ€kinen, Ville (2009) Density-functional tight-binding for beginners. Computational Materials Science, 47 (1). 237-253 doi:10.1016/j.commatsci.2009.07.013
Ortega, José (1998) First-principles methods for tight-binding molecular dynamics. Computational Materials Science, 12 (3). 192-209 doi:10.1016/s0927-0256(98)00028-7
Tabatabaei, Maryam, Shodja, Hossein M., Esfarjani, Keivan (2015) Gap tuning and effective electron correlation energy in amorphous silicon: A first principles density functional theory-based molecular dynamics study. Computational Materials Science, 102. 110-118 doi:10.1016/j.commatsci.2015.02.014
Ohta, Yasuhito, Okamoto, Yoshiko, Irle, Stephan, Morokuma, Keiji (2009) Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations. Physical Review B, 79 (19) doi:10.1103/physrevb.79.195415
Lynge, T.B, Pedersen, T.G (2004) Density-functional-based tight-binding approach to polarons in conjugated polymers. Computational Materials Science, 30 (3). 212-216 doi:10.1016/j.commatsci.2004.02.008
Tuoc, Vu Ngoc (2010) The self-consistent charge density functional tight binding study on wurtzite nanowire. Computational Materials Science, 49 (4). doi:10.1016/j.commatsci.2009.12.031
 
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