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Full-Text Articles in Physical Sciences and Mathematics
The Development Of Efficient Geminal-Based Methods For Quantum Chemical Calculations, Brett Allen Cagg
The Development Of Efficient Geminal-Based Methods For Quantum Chemical Calculations, Brett Allen Cagg
Theses and Dissertations
Incorporation of electron correlation to improve the accuracy of computations remains a driving force in quantum chemical method development. Traditionally, electron correlation effects are divided into static and dynamic correlation parts, and the inclusion of both results in methods that are impractical for large chemical systems. The goal of this doctoral research is to develop a method that efficiently accounts for both components of electron correlation in a separate but balanced manner. The approach focuses on combining a geminal method, called the antisymmetrized product of singlet-type, strongly orthogonal geminals (SSG), with dynamic correlation by either density functionals or a recently …
Chemical Processes Governing The Equilibrium Between Organic And Inorganic Carbon: Probing The Mechanisms Of Iron Catalyzed Reactive Oxygen Species Production, Joy Kelechi Ihekweazu
Chemical Processes Governing The Equilibrium Between Organic And Inorganic Carbon: Probing The Mechanisms Of Iron Catalyzed Reactive Oxygen Species Production, Joy Kelechi Ihekweazu
Theses and Dissertations
This study examines the oxidation of organic carbon that occurs concurrently with the autoxidation of Fe(II) to determine the role that geochemical constituents have on both the autoxidation of Fe(II) and subsequent ROS production. The reaction between reduced carbon and oxygen is thermodynamically favorable, but kinetically proceeds slowly. Fe(II) facilitates the equilibration of reduced carbon and oxygen. This equilibration occurs naturally in saline estuaries, where oxygen rich seawater mixes with anoxic groundwater. We characterized a saline estuary at the Baruch Institute and used those characterizations to recreate natural water conditions in the lab. Using simulated natural water we then examined …