UNT Theses and Dissertations - 2 Matching Results

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Ab Initio and Density Functional Investigation of the Conformer Manifold of Melatonin and a Proposal for a Simple Dft-based Diagnostic for Nondynamical Correlation

In this work we address two problems in computational chemistry relevant to biomolecular modeling. In the first project, we consider the conformer space of melatonin as a a representative example of “real-life” flexible biomolecules. Geometries for all 52 unique conformers are optimized using spin-component scaled MP2, and then relative energies are obtained at the CCSD (T) level near the complete basis set limit. These are then used to validate a variety of DFT methods with and without empiric… more

Date: August 2013

Creator: Fogueri, Uma

Item Type: Thesis or Dissertation

Partner: UNT Libraries

open access

Theoretical Analysis of Drug Analogues and VOC Pollutants

While computational chemistry methods have a wide range of applications within the set of traditional physical sciences, very little is being done in terms of expanding their usage into other areas of science where these methods can help clarify research questions. One such promising field is Forensic Science, where detailed, rapidly acquired sets of chemical data can help in decision-making at a crime scene. As part of an effort to create a database that fits these characteristics, the present… more

Date: August 2016

Creator: Garibay, Luis K.