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Breakthroughs In Obtaining Qm/Mm Free Energies, Phillip S. Hudson Apr 2020

Breakthroughs In Obtaining Qm/Mm Free Energies, Phillip S. Hudson

USF Tampa Graduate Theses and Dissertations

The computation of free energy is pivotal to understanding the fundamental nature of chemical phenomena. That is, whether a specific molecular outcome occurs spontaneously or is inherently unfavorable. The need to do this with consistent accuracy begs for the use of quantum mechanical (QM) methods. However, techniques for directly computing free energy differences with QM or mixed QM/MM methods are untenable, as the computational expense is quite exorbitant. At present, the most feasible approach for obtaining QM/MM free energies is employing the so-called indirect cycle, which relies on accurately computing free energy differences between low (e.g., molecular mechanical, MM) and …


Analyzing The Retention Of Knowledge Among General Chemistry Students, James T. Kingsepp Mar 2020

Analyzing The Retention Of Knowledge Among General Chemistry Students, James T. Kingsepp

USF Tampa Graduate Theses and Dissertations

General chemistry is a survey course meant to form a foundation for students’ to build upon as they progress into chemistry sub-disciplines. The effectiveness of this foundation rests heavily on students’ abilities to retain or relearn concepts from the course. This study seeks to investigate the utility of a measure of general chemistry students’ knowledge retention across the time period of one semester. This approach was enacted in five different courses of either first or second semester general chemistry. The results showed that one-quarter to one-half of students exhibited a high rate of retention across the semester. A smaller group, …


Asking Why: Analyzing Students' Explanations Of Organic Chemistry Reaction Mechanisms Using Lexical Analysis And Predictive Logistic Regression Models, Amber J. Dood Mar 2020

Asking Why: Analyzing Students' Explanations Of Organic Chemistry Reaction Mechanisms Using Lexical Analysis And Predictive Logistic Regression Models, Amber J. Dood

USF Tampa Graduate Theses and Dissertations

In order to evaluate student understanding of chemical reactions and reaction mechanisms, it is necessary to ask students to construct written or oral explanations of mechanistic representations. Studies have shown that students can reproduce pictorial representations of organic chemistry mechanisms without understanding the meaning of the representations. Grading written assessments is time-consuming, which limits their use in large-lecture courses. To address this limitation, lexical analysis and logistic regression techniques can be used to develop models that predict human scoring for constructed-response items. In this dissertation, students’ responses to constructed-response items about what is happening and why in organic chemistry reaction …


Advancing Equity Amongst General Chemistry Students With Variable Preparations In Mathematics, Vanessa R. Ralph Feb 2020

Advancing Equity Amongst General Chemistry Students With Variable Preparations In Mathematics, Vanessa R. Ralph

USF Tampa Graduate Theses and Dissertations

Reducing the inequities propagating the lack of representation in Science, Technology, Engineering, and Mathematics (STEM) careers has become a national imperative made increasingly complex given the inequitable preparations in science and mathematics students experience before college. A common institutional-level approach to promoting equity is the use of math and science prerequisites to prepare students who seek to enroll in lower-level STEM coursework. However, the literature does not support the efficacy of this approach, finding no substantive improvement to student performance despite considerable financial and time costs to students, instructors, and universities alike. Set in first-semester General Chemistry courses taken early …