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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Implementation of the SM12 Solvation Model into ADF and ADF-BAND

Peeples, Craig 20 June 2016 (has links)
Modeling systems in liquid is imperative to chemistry, as many reactions take place in liquid, and nearly all of biochemistry is in the liquid state. Solvation Model 12 (SM12) is the newest Generalized Born Approximation iteration of a series of solvation models from Minnesota, it shows great promise for accurate, description of solutions. Shown is the full implementation of SM12 in to the pure Slater Type Orbital code, the Amsterdam Density Functional (ADF) package in particular. The model performs as well as its Gaussian Type Orbital counterpart. The model has been extended to account for periodic boundary conditions, as presented by the ADF-BAND code. The extension to infinite boundaries creates interesting edge effects that need to be taken into consideration, and are accounted for through cut off approximations and a screening function to ensure the potential is well-behaved. / October 2016

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