Date of Award
5-2022
Document Type
Dissertation
Degree Name
Doctor of Philosophy (PhD)
Department
Biomedical and Chemical Engineering and Sciences
First Advisor
Roberto Peverati
Second Advisor
Alan B. Brown
Third Advisor
Nasri Nesnas
Fourth Advisor
Jean Carlos Perez
Abstract
The main goal of this dissertation is to give an overview of existing and new databases for density functional theory (DFT). It describes the procedures used to introduce A Collection of Chemistry DataBases (ACCDB) and its reduction to a smaller and statistically significant database called A Small(er) Collection of DataBase (ASCDB). Also, it presents an application of such databases in chemical education through the introduction of a notebook of twelve exercises that can easily complement a computational chemistry class. In addition, a new database of molecules having carbon-carbon long bonds (CLB18) is presented. Last, the databases are used in the selection of a suitable exchange-correlation functional approximation utilized to shed light on the mechanism of uncaging of 4-methoxy-5,7-dinitroindolinyl glutamate (MDNI-Glu) and its closely-related analogues.
Recommended Citation
Morgante, Pierpaolo, "Development of diagnostic tools and analysis of the density functional theory zoo" (2022). Theses and Dissertations. 606.
https://repository.fit.edu/etd/606