Computationally Driven Characterization of Magnetism, Adsorption, and Reactivity in Metal-Organic Frameworks
Author
Joshua Borycz
License
Creative Commons CC BY 4.0
Abstract
Computational Chemistry PhD Thesis from the University of Minnesota
Computational Chemistry PhD Thesis from the University of Minnesota
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\include{intro}
%Chapter 2
\chapter{Theoretical and Experimental Studies of Magnetic Properties of Fe$_2$(dobdc) Before and After Oxidation}\label{magnetism_chapter}
\include{magnetism1}
\include{magnetism2}
%Chapter 3
\chapter{\textit{Ab Initio} Parameterized Forces Fields for Carbon Dioxide Adsorption in M$_4$(O)(bdc)$_3$ and M$_2$(dobdc)}\label{co2_adsorption_chapter}
\include{co2_adsorption3}
\include{co2_adsorption1}
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%Chapter 4
\chapter{Experimental and Computational Characterization of Zr$_6$ and Hf$_6$ Based MOFs for Catalysis}\label{mod-catalysis_chapter}
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