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Theses/Dissertations from 2024

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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

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

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

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

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Angular Deviation Diffuser: A Transformer-Based Diffusion Model for Efficient Protean Conformational Ensemble Generation, YI YANG

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

Theses/Dissertations from 2023

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

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

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

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

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

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

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

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

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

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

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

Theses/Dissertations from 2022

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

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

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

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

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

Theses/Dissertations from 2021

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Synthesis of P-Glycoprotein Inhibitor Compounds, Maha Aljowni

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

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

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

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

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Lipoates as Building Blocks of Macromolecules, Mojdeh Raeisi

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

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

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

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

Theses/Dissertations from 2020

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

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

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

Theses/Dissertations from 2019

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

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

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Polyarylenes: Synthesis and Characterization Towards Advanced Applications, Stephen Budy

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

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Hypervalent Iodine Compounds with Carboxylate and Tetrazolate Ligands, Avichal Vaish

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

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

Theses/Dissertations from 2018

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

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Chemiluminescent Agents for In Vivo Imaging, Jian Cao

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

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Photochemical Mechanisms in Brassica Rapa Photoreceptors, Shital Kale

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

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

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

Theses/Dissertations from 2017

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