Browsing University of Missouri-Columbia by Thesis Advisor "Brorsen, Kurt"
Now showing items 1-3 of 3
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Ab-initio and thermodynamic study of 123I-MIBG and 76Br-MBBG : choosing an effective tracer and theoretical study of the binding mechanism of 1-allyl 2-Thiourea as a functional monomer of Methyl Nitrate template
(University of Missouri--Columbia, 2023)The study of mechanisms of reactions, how molecules bind, reaction energetics, and thermochemistry of chemical reactions is possible computationally. This is because computational methods are well able to help understand ... -
Machine learning for mixed quantum-classical dynamics and transition metal chlorides oxidation potential via density functional theory
(University of Missouri--Columbia, 2023)[EMBARGOED UNTIL 8/1/2024] Chemical phenomena in our daily life are understood to be the result of physical interactions between matter. These interactions are governed by physical laws that mostly has been understood and ... -
Mixed quantum-classical simulations of intersystem crossing in the exit channel and vibrational adaptive sampling configuration interaction
(University of Missouri--Columbia, 2022)A computational study using mixed quantum-classical surface hopping simulations was performed for the reaction of O(3P) with dimethylamine and trimethylamine. These reactions produce an OH radical and while the OH radical ...