{"693893":{"#nid":"693893","#data":{"type":"event","title":"MS Defense by Kenneth Dorazio","body":[{"value":"\u003Cp\u003E\u003Cstrong\u003EKenneth Dorazio\u003C\/strong\u003E\u003Cbr\u003EAdvisor: Prof. Faisal Alamgir\u003C\/p\u003E\u003Cp\u003E\u003Cbr\u003E\u003Cem\u003Ewill defend a master\u2019s thesis entitled\u003C\/em\u003E,\u003C\/p\u003E\u003Cp\u003E\u003Cbr\u003E\u003Cstrong\u003ECobalt and Iron Core-Hole Spectroscopy: Experiment and Theory across Molecular and Periodic Systems\u003C\/strong\u003E\u003C\/p\u003E\u003Cp\u003E\u003Cbr\u003E\u003Cem\u003EOn\u003C\/em\u003E\u003C\/p\u003E\u003Cp\u003E\u003Cbr\u003EThursday, November 19 at 10:30 a.m.\u003Cbr\u003EMolecular Science and Engineering Room 1222\u003C\/p\u003E\u003Cp\u003Eor\u003C\/p\u003E\u003Cp\u003E\u0026nbsp;Virtually via MS Teams:\u003C\/p\u003E\u003Cp\u003EMeeting ID:\u0026nbsp;216 944 087 679 536\u003Cbr\u003EPasscode:\u0026nbsp;nj7mK7id\u003C\/p\u003E\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\u003Cp\u003E\u003Cstrong\u003ECommittee\u003C\/strong\u003E\u003Cbr\u003E\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp; Prof. Faisal Alamgir \u2013 School of Materials Science and Engineering (advisor)\u003Cbr\u003E\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp; Prof. Guoxiang (Emma) Hu \u2013 School of Materials Science and Engineering\u003Cbr\u003E\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp; Prof. Henry La Pierre \u2013 School of Chemistry and Biochemistry\u003Cbr\u003E\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp; \u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u0026nbsp;\u003C\/p\u003E\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\u003Cp\u003E\u003Cstrong\u003EAbstract\u003C\/strong\u003E\u003C\/p\u003E\u003Cp\u003EThe electronic state of a cobalt or iron center \u2014 its oxidation state, spin state, coordination geometry and the covalency of its bonds \u2014 governs the function of battery cathodes, catalysts and metalloenzymes, and must be read element-specifically in the bulk. Core-hole spectroscopies read it: K-edge X-ray absorption (XAS) through the pre-edge and edge, K\u03b1 and K\u03b2 X-ray emission (XES) through the exchange-split mainlines and the ligand-derived valence-to-core (VtC) lines, and resonant inelastic X-ray scattering (RIXS) through two-dimensional planes that separate what the one-dimensional spectra superimpose. This thesis builds a laboratory XES reference library for cobalt and iron and tests two families of first-principles calculation against it and against synchrotron XAS and RIXS.\u003C\/p\u003E\u003Cp\u003EThe cobalt library \u2014 K\u03b1, K\u03b2 mainline and VtC spectra of 27 compounds spanning Co(II) and Co(III), high and low spin, octahedral and tetrahedral coordination, molecules and extended solids, all measured on one laboratory spectrometer \u2014 shows that the K\u03b2\u2081,\u2083\u2013K\u03b2\u2032 exchange splitting and the K\u03b1\u2081 FWHM separate the spin manifolds, that the mainline descriptors are mutually linear across molecular and extended solids, and that three independent observables can be calibrated against DFT covalencies and read off for the extended solids. An iron K\u03b2 library reproduces the same systematics for Fe(II) and Fe(III). For the extended solids, core-hole Bethe\u2013Salpeter calculations (Quantum ESPRESSO\/OCEAN) give site-resolved K-edge XANES, VtC emission, O K-edge and metal K-edge RIXS. Isolating coordination geometry in cobalt and iron oxides and iron phosphates shows that the tetrahedral pre-edge enhancement is reproduced quantitatively and assigned to the dipole intensity of the non-centrosymmetric site. \u0026nbsp;The same calculations are then carried across delithiation. For pristine and delithiated LiCoO\u2082 and LiFePO\u2084, the simulated RIXS planes agree well with the measured ones, and the projected densities of states support the assignment of the features. A final chapter turns to LiCoPO\u2084, where the involvement of oxygen and phosphorus in the redox chemistry is explored through O K-edge and P K\u03b2 calculations in combination\u0026nbsp;with preliminary experimental results\u0026nbsp;and future directions.\u003C\/p\u003E\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E","summary":"","format":"limited_html"}],"field_subtitle":"","field_summary":[{"value":"\u003Cp\u003ECobalt and Iron Core-Hole Spectroscopy: Experiment and Theory across Molecular and Periodic Systems\u003C\/p\u003E","format":"limited_html"}],"field_summary_sentence":[{"value":"Cobalt and Iron Core-Hole Spectroscopy: Experiment and Theory across Molecular and Periodic Systems"}],"uid":"27707","created_gmt":"2026-11-09 16:19:30","changed_gmt":"2026-11-09 16:20:19","author":"Tatianna Richardson","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2026-11-19T10:30:45-05:00","event_time_end":"2026-11-19T12:30:45-05:00","event_time_end_last":"2026-11-19T12:30:45-05:00","gmt_time_start":"2026-11-19 15:30:45","gmt_time_end":"2026-11-19 17:30:45","gmt_time_end_last":"2026-11-19 17:30:45","rrule":null,"timezone":"America\/New_York"},"location":"Molecular Science and Engineering Room 1222 or  Virtually via MS Teams","extras":[],"groups":[{"id":"221981","name":"Graduate Studies"}],"categories":[],"keywords":[{"id":"111531","name":"ms defense"}],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1788","name":"Other\/Miscellaneous"}],"invited_audience":[{"id":"78771","name":"Public"}],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[],"email":[],"slides":[],"orientation":[],"userdata":""}}}