{"id":{"repo_id":"buffalo","oai_identifier":"oai:ubir.buffalo.edu:10477/78526"},"canonical_url":"https://search.dev.ndltd.org/etd/buffalo/oai:ubir.buffalo.edu:10477/78526","repository":{"repo_id":"buffalo","name":"Buffalo","base_url":"https://ubir.buffalo.edu/oai/request"},"display":{"title":"Dynamical Effects on Nuclear Magnetic Resonance Properties via Quantum Molecular Dynamics and Relativistic Density Functional Theory","abstract":"Ph.D.","abstract_html":"Ph.D.","abstract_has_math":false,"creators":["Marchenko, Alexander; 0000-0001-8915-0328"],"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":2018,"date_issued":"2018-10-26T02:54:51Z","date_published":"2018-10-26T02:54:51Z","updated_at":"2026-07-27T19:05:12Z","subjects":["computational chemistry","physical chemistry","inorganic 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/10477/78526","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":["Marchenko, Alexander; 0000-0001-8915-0328"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2018-10-26T02:54:51Z","2018","2018-07-23 09:52:22"]},{"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":["computational chemistry","physical chemistry","inorganic 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/10477/78526"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Ph.D.","Ab initio molecular dynamics is used to construct simulations of atoms and molecules that more closely resemble experimental conditions. In conjunction with relativistic density functional theory calculations and statistical sampling methods, accurate structural and spectroscopic parameters are obtained from simulations. Cluster snapshots are extracted from the dynamical trajectory using an open source software developed as part of this work. Nuclear magnetic resonance parameters are calculated from these snapshots. Statistical modeling techniques are used to correlate structure -property relationships. In particular, systems containing heavy elements such as Tl, Pt, and U are considered. These systems provide a challenge for both relativistic density functional theory approxi­ mations as well as due to their complex interactions (in the condensed phase) with their environment (which is explicitly considered throughout dynamics). An open source software is developed to aid in processing and cluster generation. A novel set of pseudo potentials based on the projector augmented wave method, are introduced for a common, open source, computational chemistry software."]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Dynamical Effects on Nuclear Magnetic Resonance Properties via Quantum Molecular Dynamics and Relativistic Density Functional Theory"]}]}],"canonical_facts":{"dc:contributor":["Autschbach, Jochen","Chemistry"],"dc:creator":["Marchenko, Alexander; 0000-0001-8915-0328"],"dc:date":["2018-10-26T02:54:51Z","2018","2018-07-23 09:52:22"],"dc:description":["Ph.D.","Ab initio molecular dynamics is used to construct simulations of atoms and molecules that more closely resemble experimental conditions. In conjunction with relativistic density functional theory calculations and statistical sampling methods, accurate structural and spectroscopic parameters are obtained from simulations. Cluster snapshots are extracted from the dynamical trajectory using an open source software developed as part of this work. Nuclear magnetic resonance parameters are calculated from these snapshots. Statistical modeling techniques are used to correlate structure -property relationships. In particular, systems containing heavy elements such as Tl, Pt, and U are considered. These systems provide a challenge for both relativistic density functional theory approxi­ mations as well as due to their complex interactions (in the condensed phase) with their environment (which is explicitly considered throughout dynamics). An open source software is developed to aid in processing and cluster generation. A novel set of pseudo potentials based on the projector augmented wave method, are introduced for a common, open source, computational chemistry software."],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/10477/78526"],"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":["computational chemistry","physical chemistry","inorganic chemistry"],"dc:title":["Dynamical Effects on Nuclear Magnetic Resonance Properties via Quantum Molecular Dynamics and Relativistic Density Functional Theory"],"dc:type":["Text","Dissertation"]},"updated_at":"2026-07-27T19:05:12Z"}