Search results for " Computational analysis"
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Numerical simulations on periprosthetic bone remodeling: a systematic review
2021
Abstract Background and objective The aim of the present study was to review the literature concerning the analysis of periprosthetic bone remodeling through finite element (FE) simulation. Methods A systematic review was conducted on 9 databases, taking into account a ten-year time period (from 2009 until 2020). The inclusion criteria were: articles published in English, publication date after 2009, full text articles, articles containing the keywords both in the abstract and in the title. The articles were classified through the following parameters: dimensionality of the simulation, modelling of the bone-prosthesis interface, output parameters, type of simulated prosthesis, bone remodeli…
Role of Weak Hydrogen Bonds and Halogen Bonds in 5-Halo-1,3-dimethyluracils and Their Cocrystals—A Combined Experimental and Computational Study
2016
Seven single crystals containing either N,N-dimethyluracil (DMHU) or one of its 5-halogenated derivatives (DMXU; X = F, Cl, Br, I) were prepared using N,N-dimethylformamide as the crystallization solvent. Single crystal X-ray diffraction and quantum chemical calculations carried out at the spin component scaled local MP2 level of theory were then used to study the intramolecular halogen and nonconventional hydrogen bonds present in the structures. The results were compared to and contrasted with the previously reported data for uracil and its halogenated derivatives. In particular, the intermolecular interactions in DMIU were compared to the halogen and hydrogen bonds in 5-iodouracil that, …