{"id":{"repo_id":"buffalo","oai_identifier":"oai:ubir.buffalo.edu:10477/80046"},"canonical_url":"https://search.dev.ndltd.org/etd/buffalo/oai:ubir.buffalo.edu:10477/80046","repository":{"repo_id":"buffalo","name":"Buffalo","base_url":"https://ubir.buffalo.edu/oai/request"},"display":{"title":"Analysis of f Element Compound Bonding and Properties Through Localized Orbital Descriptions by Density Functional Theory and Relativistic Multi-Configurational Wave Function Theory","abstract":"Ph.D.","abstract_html":"Ph.D.","abstract_has_math":false,"creators":["Duignan, Thomas"],"institution":"State University of New York at Buffalo","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Autschbach, Jochen","Chemistry"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2019,"date_issued":"2019-07-30T15:12:05Z","date_published":"2019-07-30T15:12:05Z","updated_at":"2026-07-27T19:05:23Z","subjects":["chemistry","physical chemistry"],"languages":["eng"],"rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10477/80046","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Autschbach, Jochen","Chemistry"]},{"key":"dc:creator","label":"Author","values":["Duignan, Thomas"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2019-07-30T15:12:05Z","2019","2019-05-18 00:35:31"]},{"key":"dc:publisher","label":"Institution","values":["State University of New York at Buffalo"]},{"key":"dc:type","label":"Dc Type","values":["Text","Dissertation"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["chemistry","physical chemistry"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/10477/80046"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Ph.D.","Various theoretical methods are employed in the analysis of the role of the f shell in chemical bonding and properties in lanthanide and actinide systems. Density functional theory calculations are parameterized and applied to both lanthanides and actinides to investigate claims of so-called degeneracy driven covalency in metal ligand bonding. Parameterized functionals are additionally evaluated based on performance in predicting molecular properties. More sophisticated wave function methods are used to obtain accurate electronic structure models with an analysis of localized molecular orbital descriptions. Additionally,an implementation of the computation of exact 2-componentrelativistic magnetic integrals is presented which may allow for the accurate computation of magnetic properties of heavy element systems.","**To request an accessible version of the file(s) associated with this item, contact library@buffalo.edu. Please include the item's persistent URL [http://hdl.handle.net/. . .] in your request.**"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Analysis of f Element Compound Bonding and Properties Through Localized Orbital Descriptions by Density Functional Theory and Relativistic Multi-Configurational Wave Function Theory"]}]}],"canonical_facts":{"dc:contributor":["Autschbach, Jochen","Chemistry"],"dc:creator":["Duignan, Thomas"],"dc:date":["2019-07-30T15:12:05Z","2019","2019-05-18 00:35:31"],"dc:description":["Ph.D.","Various theoretical methods are employed in the analysis of the role of the f shell in chemical bonding and properties in lanthanide and actinide systems. Density functional theory calculations are parameterized and applied to both lanthanides and actinides to investigate claims of so-called degeneracy driven covalency in metal ligand bonding. Parameterized functionals are additionally evaluated based on performance in predicting molecular properties. More sophisticated wave function methods are used to obtain accurate electronic structure models with an analysis of localized molecular orbital descriptions. Additionally,an implementation of the computation of exact 2-componentrelativistic magnetic integrals is presented which may allow for the accurate computation of magnetic properties of heavy element systems.","**To request an accessible version of the file(s) associated with this item, contact library@buffalo.edu. Please include the item's persistent URL [http://hdl.handle.net/. . .] in your request.**"],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/10477/80046"],"dc:language":["eng"],"dc:publisher":["State University of New York at Buffalo"],"dc:rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"dc:subject":["chemistry","physical chemistry"],"dc:title":["Analysis of f Element Compound Bonding and Properties Through Localized Orbital Descriptions by Density Functional Theory and Relativistic Multi-Configurational Wave Function Theory"],"dc:type":["Text","Dissertation"]},"updated_at":"2026-07-27T19:05:23Z"}