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Browsing Auburn Theses and Dissertations by Author "Ortiz, Vincent"
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Accurate Calculation of Weak Intermolecular Interactions
Waldrop, Jonathan (2019-07-17)
A variety of weak intermolecular interactions is investigated using both high-accuracy and approximate methods. A high accuracy potential energy curve for the interaction of two krypton atoms was produced as a prerequisite ...
Electronic Structure Calculations of Weak Intermolecular Interactions
Hemmati, Reza (2021-07-20)
This thesis focuses on a novel the application of Symmetry-Adapted
Perturbation Theory (SAPT), Functional-group SAPT (F-SAPT), and
F-SAPT difference analysis to
chiral self-recognition. In addition to these, a variety ...
Exploring intermolecular interactions through Coupled Cluster, Density Functional, and Multireference Symmetry-Adapted Perturbation Theories
Smith, Daniel (2015-12-08)
Intermolecular interactions are computed at successively lower levels of theory to establish the relative accuracy of each level. A set of 21 small molecules was first computed using the CCSDT(Q) level of theory to establish ...
QM/MM/MC Simulations for the Elucidation of Ionic Liquid Solvent Effects upon Organic Reactions
Allen, Caley (2013-04-30)
The research in this dissertation is focused on elucidating and understanding ionic liquid solvent effects on classical organic reactions. Ionic liquids are an exciting class of solvents that have attracted the attention ...