Browsing Theses (MU) by Thesis Advisor "Brorsen, Kurt"
Now showing items 1-2 of 2
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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 ... -
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 ...