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Now showing items 41-60 of 62
Machine learning for mixed quantum-classical dynamics and transition metal chlorides oxidation potential via density functional theory
(University of Missouri--Columbia, 2023)
that while the physical laws itself is well understood and the equation governing the interaction is readily constructable, solving these equations for many chemical systems still require approximations due to computational power restriction. This in turn...
Oxidative molecular layer deposition of redox-active thin-film polymers
(University of Missouri--Columbia, 2022)
Thin film materials research for a more sustainable future is growing rapidly and new techniques for depositing these films are beginning to surface. One such technique is highlight in this body of work using gaseous ...
The adsorption of environmental pollutants in gas and aqueous media utilizing nano-scale materials
(University of Missouri--Columbia, 2021)
In this body of work, the synthesis and characterization of several nanoporous materials have been described, as well as the application of these materials towards environmentally positive means. Largely, this work involves ...
Coulomb explosions dynamics
(University of Missouri--Columbia, 2022)
Chemical reaction dynamics studies emerged with the advent of quantum mechanical theories in 1920s which have the capability of predicting the atomic motions by calculating potential energy surfaces. Experimental studies ...
Synthesis and photochemistry of PT (IV) hydroxo complexes
(University of Missouri--Columbia, 2015)
Global energy consumption and the production of clean renewable energy have become greater challenges. Sunlight-induced splitting of water into H2 and O2 is one of the leading strategies to achieve clean and renewable ...
Molecular dynamics simulations of shock-induced pore collapse in single crystal [beta]-HMX
(University of Missouri--Columbia, 2023)
This thesis presents all-atom classical molecular dynamics (MD) simulations of shock-wave passage across a pore-type defect in single-crystal [beta]-1,3,5,7-tetranitro-1,3,5,7-tetraocane ([beta]-HMX). The purpose of this ...
Transition metal catalysts for the hydrogenation of carbon dioxide to value added materials
(University of Missouri--Columbia, 2023)
Over the last several years the field of CO2 hydrogenation has become robust and is still growing. There is great deal of interest into the sector as new ligands, catalysts, and systems are published regularly which help ...
Studies of the chemistry of Tröger's base, cyclopentadienones, and 2,1-benzothiazines
(University of Missouri--Columbia, 2006)
[ACCESS RESTRICTED TO THE UNIVERSITY OF MISSOURI AT AUTHOR'S REQUEST.] The sequential alkylation of Tröger's base was developed for the synthesis of symmetric dialkylation analogs. The products from this reaction were obtained in reasonable yields...
Atomic-scale studies of chemical and transport processes relevant to propellant combustion
(University of Missouri--Columbia, 2018)
[ACCESS RESTRICTED TO THE UNIVERSITY OF MISSOURI AT AUTHOR'S REQUEST.] Density functional theory (DFT) and correlated molecular orbital electronic structure calculations were used to study the Al + CO2 [subscript arrow] AlO + CO reaction...
Broadband rotational spectroscopy in Laval flows: applications in astrochemistry and dynamics
(University of Missouri--Columbia, 2022)
This dissertation presents the successful implementation of a Chirped pulse Uniform Flow (CPUF) apparatus capable of conducting experiments at low temperatures to examine photodissociation/reaction dynamics and kinetics ...
Spectroscopic studies of transmembrane helical peptides and LC-MS/MS method development and validation for PFAS quantitation
(University of Missouri--Columbia, 2022)
Water hydrogen bonding (H-bonding) to [alpha]-helical transmembrane (TM) peptides is fundamental to understanding the behavior and function of [alpha]-helical peptides, disease pathways, and the development of new drugs. ...
Synthesis and reactivity of actinide phosphorano-stabilized carbene and phosphido complexes
(University of Missouri--Columbia, 2018)
Nuclear power plants have been operated in the United States for over 60 years, generating over 800 terawatt-hours of energy per year. However, there is still no reliable process to recycle the spent nuclear fuel. This ...
Selection of small pretargeting peptides with affinity for radiochelates and separation and purification of radiolanthanides
(University of Missouri--Columbia, 2014)
The first objective of this dissertation was to develop metallated chelates with Michael acceptor groups for selecting small peptides from a random phage display library (RPL). The selection is for cysteine bearing peptides, ...
DNA interstrand crosslinks arising from DAN strand breaks at true abasic sites in duplex DNA
(University of Missouri--Columbia, 2018)
[ACCESS RESTRICTED TO THE UNIVERSITY OF MISSOURI AT AUTHOR'S REQUEST.] Abasic sites (apurinic/apyrimidinic sites, Ap sites) are one of the most common forms of lesions found in genomic DNA. For the past decade, Gates group has endeavored to identify...
Strategies for colloidal metal nanocrystal synthesis in deep eutectic solvents
(University of Missouri--Columbia, 2022)
Noble-metal nanocrystals have a wide range of applications in a variety of areas, including catalysis, electronics, optical sensing, and biomedicine. Despite the fast-growing number of reports on synthetic techniques for ...
Systematic evaluation of the effects of ammonium-based deep eutectic solvent chemistry on the performance of dye-sensitized photovoltaic solar cells
(University of Missouri--Columbia, 2023)
The enthusiasm for renewable energy technologies is growing exponentially, with researchers from various fields actively engaged in the development of more sustainable and environmentally friendly solutions. Deep eutectic ...
Theranostic and matched pair radionuclides as radiopharmaceutical as for imaging and radiotherapy
(University of Missouri--Columbia, 2020)
The main focus of this dissertation is on the development of arsenic and rhenium radiopharmaceuticals as potential theranostic candidates. Chapter 2 focuses on 72,77. As radiopharmaceuticals for potential PET imaging and ...
Development of novel fluorescent sensors for targeting biologically relevant molecules
(University of Missouri--Columbia, 2023)
[EMBARGOED UNTIL 8/1/2024] Fluorescence sensing plays an important role in a wide variety of fields such as medical science, chemical biology, food industry and so on. Several new fluorescent probes were developed to target ...
Investigation of CO2 capture systems, Lewis acid-base pairs, and oscillating reactions with electronic structure theory and kinetics-based approaches
(University of Missouri--Columbia, 2020)
Equilibrium is a key theme in chemistry education. Starting in high school and continuing in freshman general chemistry courses, STEM students have to learn the foundations of equilibria. What is the key concept of an ...
Applications of elemental analysis for archaeometric studies : analytical and statistical methods for understanding geochemical trends in ceramics, ochre and obsidian
(University of Missouri--Columbia, 2006)
Three areas are covered in this dissertation: elemental analysis of Caborn-Welborn ceramics, elemental analysis and geochemical characterization of ochres, and construction and implementation of a portable XRF instrument ...