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Chemistry Theses and Dissertations

Theses/Dissertations from 2024 2024

I. Degradable Polymers and Networks Based on Furan-Maleimide Diels-Alder Reactions of Silyl Ether Derivatives and Maleimides, and II. The Michael Addition of Amines to 1,3,5-Triacryloylhexahydro-1,3,5-Triazine (TAT) as a Synthetic Route to Novel Chelating Agents, Reyad Alkhazalah

INTEGRATION OF MACHINE LEARNING AND QUANTUM MECHANICAL CALCULATIONS FOR DE NOVO DRUG DESIGN, Ayesh Madushanka Mahamada Kalapuwage

The Chemistry of Heavy Elements: Probing Relativistic Chemical Bonding, Barbara Maria Teixeira Costa Peluzo

Computational Study of Protein Dynamics and Allostery through Molecular Modeling and Machine Learning, Sian Xiao

Advancing Coupled Cluster Methods: Tensor Factorization And Analytic Gradient Implementation, Tingting Zhao

Theses/Dissertations from 2023 2023

The Investigation of Singlet Fission from the Perspective of Hierarchy of Pure States (HOPS), Tao (James) Chen

The Investigation of Singlet Fission from the Perspective of Hierarchy of Pure States (HOPS), Tao (James) Chen

Microscale Chemical Manipulation and Imaging Using Photoactive Molecules and Light, Uroob Haris

Navigating The Photochemical Regulation of Life: LOV and CRY, Nischal Karki

Clear as Glass: Novel Antibiotic Glasses Vitrified from Solution, Claire Lamberti

Leveraging Non-Covalent Interactions between Small Organic Molecules and Inorganic Scaffolds in the Design of Advanced Materials, Jonathan Lefton

The Decomposition of Normal Vibrational Modes in Different Chemistry Problems, Mateus Macedo Quintano

Protein Dynamics in Allostery and Computer-Aided Drug Design, Mayar Mohamed

New Methods for Core-Hole Spectroscopy Based on Coupled Cluster Theory, Megan Simons

Exploring Protein Conformations and Functions Through Molecular Dynamics Simulations and Machine Learning, Hao Tian

Modeling Excited State Processes in Molecular Aggregates by Constructing an Adaptive Basis For The Hierarchy of Pure States, Leonel Varvelo

Theses/Dissertations from 2022 2022

Advanced Insights Regarding Both Micro- and Macro-Molecules In Various Environments: Showcasing the Local Mode Theory as a Powerful Tool., Alexis A. A. Delgado

The Kinetics and Cellular Imaging of Multi-color Fluorescent and Chemiluminescent Compounds, Bo Li

Benziodazolotetrazoles and Benziodoxolones: Synthesis, Stability, Structural, and Reactivity aspects, Kapil Dev Sayala

Unraveling Molecular Mechanisms of Antibiotic Resistance Through Multiscale Simulations and Explainable Machine Learning, Zilin Song

Mechanistic Insights into Protein Allostery in LOV Domains and ACE2 PD via Computational Approaches, Francesco Trozzi

Theses/Dissertations from 2021 2021

Synthesis of P-Glycoprotein Inhibitor Compounds, Maha Aljowni

Design, Synthesis, and Evaluation of Carbapenem and Cephalosporin Antibiotics to Counter Resistant 21st Century Pathogens, maha alqurafi

The Role of Hydrogen Bonding and Hydrogen Migration in Different Environments, Nassim Beiranvand

Mechanistic Studies of Catalysis Through Quantum Chemical and Machine Learning Approaches, Malgorzata Makos

From Small Molecules to Infinite Crystals: Probing Noncovalent Interactions through Vibrational Spectroscopy, Sadisha Nanayakkara

Lipoates as Building Blocks of Macromolecules, Mojdeh Raeisi

Structure and Reactivity of The First Row Transition Metals Bearing Redox-Active Ligands and Tunable H-Bonding Interactions, Khashayar Rajabimoghadam

Cu-promoted C-H Bond Hydroxylation Inspired by Cu-dependent Metalloenzymes, Rachel Trammell

Application of Artificial Intelligence and Machine Learning in Chemistry, Niraj Verma

Quantum Chemical Investigation of Novel Noncovalent interactions Utilizing Vibrational Spectroscopy, Seth Francis Yannacone

Theses/Dissertations from 2020 2020

I. Non-Degradable Polysiloxane Networks for Controlled Release Applications, and II. Additive Free, Degradable Silyl-Ether Furyl-Maleimide Networks, Caleb M. Bunton

Hypervalent Iodine Compounds With Halogen-Containing and Phosphinate Ligands, yakun cao

Imaging the Tumor Microenvironment Using 1,2-Dioxetane Chemiluminescence Agents, Lucas Ryan

Theses/Dissertations from 2019 2019

Chemiluminescence imaging probes for quantification of HNO and pH, Weiwei An

Cell-Trappable Chemiluminescent Probes For Monitoring Hydrogen Sulfide in Living Cells, Briley Bezner

Polyarylenes: Synthesis and Characterization Towards Advanced Applications, Stephen Budy

Hypervalent Iodine(III) Compounds With (Pseudo)Halide And Tetrazole Ligands In The Synthesis Of Functional Polymers, Rajesh Kumar

Hypervalent Iodine Compounds with Carboxylate and Tetrazolate Ligands, Avichal Vaish

Bridging Between Protein Dynamics and Evolution Through Simulations and Machine Learning Approaches, Feng Wang

Unravel Allostery Mechanism Through Molecular Dynamic Simulations with Machine Learning Approaches, Hongyu Zhou

Theses/Dissertations from 2018 2018

Design, Synthesis, and Evaluation of C5 Substituted Carbapenem Antibiotics To Counter Resistant Pathogens, Noora Mohammed S.A Al-Kharji

Chemiluminescent Agents for In Vivo Imaging, Jian Cao

Multi-Reference Systems in Chemistry; Unconventional Bonding in Organic Chemistry; Covalent Bonding in Transition Metal Clusters, Alan Wilfred Humason

Photochemical Mechanisms in Brassica Rapa Photoreceptors, Shital Kale

Structural and Functional Characterization of Plant and Fungal LOV Proteins, Jameela Lokhandwala

Design and Synthesis of Circadian Clock Modulators and The Study of LOV Domain Protein LKP2 in Arabidosis thaliana and Brassica rapa, Aditi Nagar

Advances in Local Vibrational Mode Theory and Unified Reaction Valley Approach (URVA), Yunwen Tao

Theses/Dissertations from 2017 2017

Quantum Chemical Studies of Noncovalent Interactions and Multicenter Bonds Utilizing Local Vibrational Modes, Vytor Oliveira