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Original Articles

Molecular Dynamics Simulation of the Structural and Physical Properties of the Four Polymorphs of TiO2

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Pages 239-244 | Received 01 May 1990, Accepted 01 Jun 1990, Published online: 23 Sep 2006

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Dáire O’Carroll, José A. Martinez-Gonzalez & Niall J. English. (2023) Coherency spectral analysis of interfacial water at TiO2 surfaces. Molecular Simulation 49:12, pages 1185-1194.
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Daria S. Stepaniuk, Margaret M. Blazhynska, Volodymyr Koverga, Alexander Kyrychenko, François-Alexandre Miannay, Abdenacer Idrissi & Oleg N. Kalugin. (2022) Solvatochromism of a D205 indoline dye at the interface of a small TiO2-anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study. Molecular Simulation 48:2, pages 99-107.
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Astrid Kupferer, Stephan Mändl & Stefan G. Mayr. (2021) Tailoring morphology in titania nanotube arrays by implantation: experiments and modelling on designed pore size—and beyond. Materials Research Letters 9:11, pages 483-489.
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Hadi Alizadeh, Matin Alsadat Mostaan, Nader Malih & Jamal Davoodi. (2020) Size and shape dependent thermal properties of rutile TiO2 nanoparticles: a molecular dynamics simulation study. Molecular Simulation 46:5, pages 341-349.
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Qi-Lin Xiong, Zhen-Dong Sha, Qing-Xiang Pei, Takayuki Kitamura & Zhen-Huan Li. (2018) Thermal damage and ablation behavior of graphene induced by ultrafast laser irradiation. Journal of Thermal Stresses 41:9, pages 1153-1168.
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Martin Matas & Jiri Houska. (2017) Strong effect of the interaction potential cut-off on the crystallinity of films grown by simulations. Molecular Simulation 43:17, pages 1436-1441.
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Andrei V. Bandura, Sergey I. Lukyanov & Robert A. Evarestov. (2017) Atom–atom force field for simulation of zirconia bulk, nanosheets and nanotubes. Molecular Simulation 43:12, pages 886-899.
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Niall J. English, Ritwik S. Kavathekar & J.M.D. MacElroy. (2012) Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2 interfaces. Molecular Physics 110:23, pages 2919-2925.
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Xian-Ming Bai & Blas P. Uberuaga. (2012) Multi-timescale investigation of radiation damage near TiO2 rutile grain boundaries. Philosophical Magazine 92:12, pages 1469-1498.
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Ritwik S. Kavathekar, Pratibha Dev, Niall J. English & J.M.D. MacElroy. (2011) Molecular dynamics study of water in contact with the TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface. Molecular Physics 109:13, pages 1649-1656.
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M.K. Akindeju, V.K. Pareek, M.O. Tade & A.L. Rohl. (2010) A NOVEL SPINNING DISC CONTINUOUS STIR TANK AND SETTLER REACTOR (SDCSTR) MODEL FOR CONTINUOUS SYNTHESIS OF TITANIA: A PHENOMENOLOGICAL MODEL. Chemical Engineering Communications 198:1, pages 73-84.
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Said Hamad, Juan Ramón Sánchez-Valencia, Angel Barranco, José Antonio Mejías & Agustín R. González-Elipe. (2009) Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO2 hydroxylated surfaces. Molecular Simulation 35:12-13, pages 1140-1151.
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A. A. Skelton & T. R. Walsh. (2007) Interaction of liquid water with the rutile TiO2 (110) surface. Molecular Simulation 33:4-5, pages 379-389.
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