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A combined study by quantum chemistry and Monte Carlo simulation is conducted to extend the anisotropic united atoms (AUA) intermolecular potential to alkylamines, alkylamides and alkanols. Ab initio simulations are used to derive electrostatic point charges of the investigated molecules. The amplitude and location of these charges are optimized to best reproduce the electrostatic field around the...
Fourth-year students in the ChE program of the School of Chemical Engineering (ETSEQ) of the University Rovira i Virgili, Spain, are empowered to assess the competency-based educational model that they have experienced and to prioritize, plan and implement improvements. This assessment and review activity is fully integrated in their role descriptions within the integrated design project, the main...
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