Date of Award


Document Type


Degree Name

Doctor of Philosophy (PhD)


Biomedical and Chemical Engineering and Sciences

First Advisor

Roberto Peverati

Second Advisor

Alan B. Brown

Third Advisor

Nasri Nesnas

Fourth Advisor

Jean Carlos Perez


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.

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