Date of Award
Master of Science
Theresa L Windus
With the wealth of quantum chemistry software available, the computational molecular sciences community recognized the need for an open and extensible ecosystem of quantum chemistry for the modern scientific era. The Quantum Chemistry Common Driver and Database (QCDB) is one such application programming interface that addresses this need. QCDB introduces interoperability across multiple quantum chemistry software packages and implements best practices options. Through the work in this thesis and in tandem with the Molecular Sciences Software Institute (MolSSI) and their Quantum Chemistry Archive ecosystem (QCArchive), the QCDB has been able to integrate NWChem, among other programs, and many of its quantum mechanics options.
Non-innocent ligands are an important, understudied component in catalytic reactions. With the interest in developing transition metal-catalyzed reactions due to their natural abundance, sustainability, and cost-effectiveness, studying reaction progress with a non-innocent ligand provides an avenue of catalytic reactions that are highly active and versatile. Computational calculations were made for the hydroamination of a bis-amide Zr-complex to produce the tris-amide Zr-complex, including the transition state and binding energy of the dimethylamine.
Lolinco, Annabelle, "Understanding and integrating quantum chemistry byte by byte" (2020). Graduate Theses and Dissertations. 17842.