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Filtering by: Keyword Electronic Structure Keyword Theoretical Chemistry Keyword Zero-Field Splitting Subject Computational chemistry

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Description:: In this thesis, I present the development and benchmarking of several theoretical methods designed to enable the rigorous modeling of magnetic properties of molecules containing one or a few heavy atoms, particularly single-molecule magnets. The new methods use a full four-component treatment of relativity, allowing spin–orbit effects to be taken...
Keyword:: Single-Molecule Magnets, Electronic Structure, Relativity, Theoretical Chemistry, Zero-Field Splitting, and Magnetizability
Subject:: Physical chemistry, Chemistry, and Computational chemistry
Creator:: Reynolds, Ryan Dave
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 02/12/2020
Date Created:: 2018-01-01
Resource Type:: Dissertation
Alternate Identifier:: etdadmin_upload_623099 and http://dissertations.umi.com/northwestern:14425

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