{"id":{"repo_id":"columbia-diss","oai_identifier":"oai:academiccommons.columbia.edu:10.7916/D8Z89KCV"},"canonical_url":"https://search.dev.ndltd.org/etd/columbia-diss/oai:academiccommons.columbia.edu:10.7916/D8Z89KCV","repository":{"repo_id":"columbia-diss","name":"Columbia University","base_url":"https://academiccommons.columbia.edu/oai"},"display":{"title":"Density Functional Theory: Development and Applications","abstract":"We describe the utility of Density Functional Theory (DFT) to explain phenomena of practical interest in Part I and embark upon further development of this powerful method in Part II. Specifically, we show that DFT can be used to predict enantioselectivities and regioselectivities (Chapters 3 and 5) and the effect of mutation on catalysis of enzymes (Chapter 4). We then extend upon a previously developed DFT functional, making it applicable to both the treatment of barrier heights and transition states (Chapter 7) and then proceed to make it continuous and capable of treating an entire reaction coordinate (Chapter 8).","abstract_html":"We describe the utility of Density Functional Theory (DFT) to explain phenomena of practical interest in Part I and embark upon further development of this powerful method in Part II. Specifically, we show that DFT can be used to predict enantioselectivities and regioselectivities (Chapters 3 and 5) and the effect of mutation on catalysis of enzymes (Chapter 4). We then extend upon a previously developed DFT functional, making it applicable to both the treatment of barrier heights and transition states (Chapter 7) and then proceed to make it continuous and capable of treating an entire reaction coordinate (Chapter 8).","abstract_has_math":false,"creators":["Hall, Michelle Lynn"],"institution":null,"degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2012,"date_issued":"2012","date_published":"2012","updated_at":"2026-07-24T01:44:16Z","subjects":["Chemistry","Computer science","Enantioselective catalysis","Mutation","Catalysis","Enzymes"],"languages":["English"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://doi.org/10.7916/D8Z89KCV","outbound_label":"DOI","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Hall, Michelle Lynn"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2012"]},{"key":"dc:type","label":"Dc Type","values":["Theses"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Chemistry","Computer science","Enantioselective catalysis","Mutation","Catalysis","Enzymes"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["English"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://doi.org/10.7916/D8Z89KCV"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["We describe the utility of Density Functional Theory (DFT) to explain phenomena of practical interest in Part I and embark upon further development of this powerful method in Part II. Specifically, we show that DFT can be used to predict enantioselectivities and regioselectivities (Chapters 3 and 5) and the effect of mutation on catalysis of enzymes (Chapter 4). We then extend upon a previously developed DFT functional, making it applicable to both the treatment of barrier heights and transition states (Chapter 7) and then proceed to make it continuous and capable of treating an entire reaction coordinate (Chapter 8)."]},{"key":"dc:title","label":"Title","values":["Density Functional Theory: Development and Applications"]}]}],"canonical_facts":{"dc:creator":["Hall, Michelle Lynn"],"dc:date":["2012"],"dc:description":["We describe the utility of Density Functional Theory (DFT) to explain phenomena of practical interest in Part I and embark upon further development of this powerful method in Part II. Specifically, we show that DFT can be used to predict enantioselectivities and regioselectivities (Chapters 3 and 5) and the effect of mutation on catalysis of enzymes (Chapter 4). We then extend upon a previously developed DFT functional, making it applicable to both the treatment of barrier heights and transition states (Chapter 7) and then proceed to make it continuous and capable of treating an entire reaction coordinate (Chapter 8)."],"dc:identifier":["https://doi.org/10.7916/D8Z89KCV"],"dc:language":["English"],"dc:subject":["Chemistry","Computer science","Enantioselective catalysis","Mutation","Catalysis","Enzymes"],"dc:title":["Density Functional Theory: Development and Applications"],"dc:type":["Theses"]},"updated_at":"2026-07-24T01:44:16Z"}