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Full-Text Articles in Physical Sciences and Mathematics
Benchmarking Ab Initio Computational Methods For The Quantitative Prediction Of Sunlight-Driven Pollutant Degradation In Aquatic Environments, Kasidet Trerayapiwat
Benchmarking Ab Initio Computational Methods For The Quantitative Prediction Of Sunlight-Driven Pollutant Degradation In Aquatic Environments, Kasidet Trerayapiwat
Honors Projects
Understanding the changes in molecular electronic structure following the absorption of light is a fundamental challenge for the goal of predicting photochemical rates and mechanisms. Proposed here is a systematic benchmarking method to evaluate accuracy of a model to quantitatively predict photo-degradation of small organic molecules in aquatic environments. An overview of underlying com- putational theories relevant to understanding sunlight-driven electronic processes in organic pollutants is presented. To evaluate the optimum size of solvent sphere, molecular Dynamics and Time Dependent Density Functional Theory (MD-TD-DFT) calculations of an aniline molecule in di↵erent numbers of water molecules using CAM-B3LYP functional yielded excited …
Energy Functional For Nuclear Masses, Michael Giovanni Bertolli
Energy Functional For Nuclear Masses, Michael Giovanni Bertolli
Doctoral Dissertations
An energy functional is formulated for mass calculations of nuclei across the nuclear chart with major-shell occupations as the relevant degrees of freedom. The functional is based on Hohenberg-Kohn theory. Motivation for its form comes from both phenomenology and relevant microscopic systems, such as the three-level Lipkin Model. A global fit of the 17-parameter functional to nuclear masses yields a root- mean-square deviation of χ[chi] = 1.31 MeV, on the order of other mass models. The construction of the energy functional includes the development of a systematic method for selecting and testing possible functional terms. Nuclear radii are computed within …