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Author: anne chaka

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21. Crystal Asymmetry Induces Single-Atom Chain Formation in Gold Nanowires
Published: Date unknown
Authors: Francesca M Tavazza, A Hasmy, Lyle E Levine, Anne Marie Chaka, Luis Cipriano Rincon, M Marquez, Carlos A Gonzalez
Abstract: We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires along the [110] crystal orientation. We determined that the chain fo ...

22. Density Functional Theory Study of the Clean and Hydrated Hematite (1 102) Surfaces
Published: Date unknown
Authors: Cynthia S Lo, Kunaljeet Tanwar, Anne Marie Chaka, Thomas P. Trainor
Abstract: The structures of the clean and hydrated hematite alpha-Fe2O3 (1-102) surfaces were investigated using density functional theory, and the free energies of the surfaces in chemical equilibrium with water were calculated as a function of temperature an ...

23. Experimental and Theoretical Evidence for an Octahedral Coordination of AlEDTA- in Aqueous Solution
Published: Date unknown
Authors: Orkid Coskuner, Michael Hay, Emily Jarvis, Anne Marie Chaka, Satis Myneni
Abstract: The structure of the AlEDTA- (EDTA=ethylenediaminetetraacetate) complex in aqueous solution and its relationship to its crystalline structure have been debated based on X-ray and NMR measurements with different interpretations of the spectra suggesti ...

24. Structure and Reactivity of the Hydrated Hematite (0001) Surface
Published: Date unknown
Authors: T P Trainor, Anne Marie Chaka, P J Eng, M Newville, G A Waychunas, J G Catalano, G E Brown
Abstract: Hematite (alpha-Fe^d^2^u^O^d^3^u^) is significantly more reactive to water and metal ions than its isostructure corundum (alpha-Al^d^2^u^O^d3^u) under environmental conditions. However, the reason for this difference is not understood. Using crystal ...

25. Termination Methods for Ab Initio Simulations of Metallic Clusters for Hybrid Modeling
Published: Date unknown
Authors: Francesca M Tavazza, Anne Marie Chaka, Lyle E Levine
Abstract: Hybrid simulations are widely used in material science to investigate phenomena that require both a large system size and a high level of accuracy in critical regions. The most persistent difficulty lies in bridging between models that are optimized ...

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