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in subjects: "Theoretical Chemistry"  
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Conference on Quantum-Mechanical Methods in Valence Theory

Description: Proceedings from the Conference on Quantum-Mechanical Methods in Valence Theory organized into six sections: Atomic and Molecular Problems, The Link with Chemical Valence Concepts, Intermolecular and Nonbonded Interatomic Forces, Transcending the Primitive Approximations, Mathematical Developments, and Integrals. Some papers include additional discussion from other participants. Table of contents starts on page iii.
Date: 1952
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

The One Electron Basis Set: Challenges in Wavefunction and Electron Density Calculations

Description: In the exploration of chemical systems through quantum mechanics, accurate treatment of the electron wavefunction, and the related electron density, is fundamental to extracting information concerning properties of a system. This work examines challenges in achieving accurate chemical information through manipulation of the one-electron basis set.
Date: May 2016
Creator: Mahler, Andrew
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Exploration of Transition Metal-Containing Catalytic Cycles via Computational Methods

Description: Styrene production by a (FlDAB)PdII(TFA)(η2-C2H4) complex was modeled using density functional theory (DFT). Benzene C-H activation by this complex was studied via five mechanisms: oxidative addition/reductive elimination, sigma-bond metathesis, concerted metalation deprotonation (CMD), CMD activation of ethylene, and benzene substitution of ethylene followed by CMD of the ligated benzene. Calculations provided evidence that conversion of benzene and ethylene to styrene was initiated by the fif… more
Date: May 2019
Creator: Ceylan, Yavuz Selim
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Computational Simulations of Cancer and Disease-Related Enzymatic Systems Using Molecular Dynamics and Combined Quantum Methods

Description: This work discusses applications of computational simulations to enzymatic systems with a particular focus on the effects of various small perturbations on cancer and disease-related systems. First, we cover the development of carbohydrate-based PET imaging ligands for Galectin-3, which is a protein overexpressed in pancreatic cancer tumors. We uncover several structural features for the ligands that can be used to improve their binding and efficacy. Second, we discuss the AlkB family of enzym… more
Date: May 2018
Creator: Walker, Alice Rachel
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

Computational Modeling of Cancer-Related Mutations in DNA Repair Enzymes Using Molecular Dynamics and Quantum Mechanics/Molecular Mechanics

Description: This dissertation details the use of computational methods to understand the effect that cancer-related mutations have on proteins that complex with nucleic acids. Firstly, we perform molecular dynamics (MD) simulations of various mutations in DNA polymerase κ (pol κ). Through an experimental collaboration, we classify the mutations as more or less active than the wild type complex, depending upon the incoming nucleotide triphosphate. From these classifications we use quantum mechanics/molecula… more
Date: May 2022
Creator: Leddin, Emmett Michael
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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