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Full-Text Articles in Physical Sciences and Mathematics
Implementation Of Optical Spectra Calculations In Fireball: A Local-Orbital Density Functional Theory Approach, Ivan Grigoryevich Okhrimenko
Implementation Of Optical Spectra Calculations In Fireball: A Local-Orbital Density Functional Theory Approach, Ivan Grigoryevich Okhrimenko
Theses and Dissertations
We have expanded the capabilities of the ab initio tight-binding molecular dynamics package FIREBALL to include calculations of optical properties. Basic zero order approximation is based on transitions between Kohn-Sham states. Corrections for electron-electron interactions are based on time dependant density functional theory (TDDFT). Consistent with the FIREBALL approach, we use precalculated integrals and approximations to make the program faster.
An Improved Music Model For Gibbsite, Scott Christian Mitchell
An Improved Music Model For Gibbsite, Scott Christian Mitchell
Theses and Dissertations
Several recent studies that have proposed MUSIC models for gibbsite surfaces have purported to achieve a very good fit with potentiometric titration data. However, in order to achieve such results, several significant parameters, such as the number of surface sites, site densities, and pKa values were sometimes re-introduced in the model as fitted parameters, and physically unrealistic modeling assumptions were sometimes used. In addition, recent evidence supports the idea that some of the gibbsite potentiometric titration data from these studies may be unreliable. In order to re-interpret the potentiometric titration data, we used several recently published methods. In order to …