Northwestern University

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Filtering by: Creator Reynolds, Ryan Dave Keyword Electronic Structure Resource type Dissertation Subject Computational chemistry

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Relativistic Methods for Magnetic Properties of Heavy Element Complexes

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