Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 168 for “"computational chemistry"”.
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Computational chemistry of organometallic and inorganic species
This thesis presents computational investigations of problems related to redox processes and structural rearrangement in inorganic systems. Density functional theory has been used to gain insight into the origin and nature of such reactions. The work presented concerns two main topics: …
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Metals in Chemistry and Biology: Computational Chemistry Studies
… enzymatic reactions are controlled by the chemistry of metallic ions. This dissertation investigates the electronic properties of three transition metal (copper, chromium, and nickel) complexes and describes modeling studies performed on glutathione synthetase. (1) Copper nitrene complexes …
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Semiconducting Devices and Nanomaterials: Insight from Computational Chemistry
… the effects of molecular disorder but is very computationally efficient. We show that this model can extract molecular rate constants from a device-level measurement, and can help identify sources of efficiency loss in OLED devices.
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Accelerating Computational Chemistry Algorithms: towards Accurate Binding Free Energies
… its application is severely limited by the high computational costs of traditional QM methods as well as the slow performance of existing PBE solvers for PBSA calculations. This thesis presents methods and algorithms to overcome such bottlenecks. The first half of this thesis is dedicated to …
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Accelerating Computational Chemistry Algorithms: towards Accurate Binding Free Energies
… its application is severely limited by the high computational costs of traditional QM methods as well as the slow performance of existing PBE solvers for PBSA calculations. This thesis presents methods and algorithms to overcome such bottlenecks. The first half of this thesis is dedicated to …
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Quantum computational chemistry methods for early-stage quantum computers
… this task would profoundly affect areas such as chemistry, materials science and drug synthesis. Modelling of molecules, which are classically intractable, can be achieved with just over $30$ qubits, whereas state of the art quantum computers already have more than $50$ qubits. The Variational …
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Exploring Siderophore-Mineral Interaction Using Force Microscopy and Computational Chemistry
The forces of interaction were measured between the siderophore azotobactin and the minerals goethite (FeOOH) and diaspore (AlOOH) in solution using force microscopy. Azotobactin was covalently linked to a hydrazide terminated atomic force microscope tip using a standard protein coupling technique. …
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A unified strategy for penostatin (Bio)synthesis and forays in computational chemistry
… fields of synthetic organic and natural products chemistry. Nuclear magnetic resonance (NMR) spectroscopy is unarguably the single most powerful spectroscopic tool for this task; however, the unambiguous assignment of these structural properties via spectroscopic data alone is rarely a trivial …
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Machine-Learned Representations of Basis Sets and Their Application in Quantum Computational Chemistry
… for fast basis set prediction in quantum computational chemistry. Our method employs an equivariant graph neural network that outputs a Hermitian matrix encoding optimized molecular orbitals. The eigenvectors of this matrix define a transferable and efficient basis set, trained on orbitals …
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Optical Property Prediction and Molecular Discovery through Multi-Fidelity Deep Learning and Computational Chemistry
… properties by fusing the experimental and computational data in multi-fidelity models that achieve greater accuracy and generalizability than previous methods. Additionally, it conducts a thorough benchmark of various strategies for handling multi-fidelity data to inform the modeling …
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Determination of the proton affinities of gas phase peptides by mass spectrometry and computational chemistry
… theoretical proton affinities were probed using computational chemistry. The proton affinities determined for Na-acetyl-(L)-lysine, Ac-AK, Ac-KA, and Ac-KAA are 236.8 ± 1.9 kcal mol<sup>-1</sup> , 249.4 ± 2.0 kcal mol<sup>-1</sup> , 241.5 ± 1.9 kcal mol<sup>-1</sup> , and 244.4 ± 2.0 kcal …
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Complementary computational chemistry and surface science experiments of reaction pathways in aluminum chemical vapor deposition
… detailed, quantitative understanding of process chemistry and physics has been identified as on of the biggest hurdles. Another "chief roadblock" is linking atomistic reaction models to reactor scale process simulations. Process modeling includes simulations of reactor transport, thin film …
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An assessment of the conformational profile of bombesin and its mammalian analogues using computational chemistry methods
… of the Degree of Doctor of Technology: Chemistry, Durban University of Technology, Durban, South Africa, 2011.
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Thermochemical differences in lysine and lysine-homolog containing oligopeptides: Determination of basicity and gas-phase structure through mass spectrometry, infrared spectroscopy, and computational chemistry
<p>The data presented in this thesis is a comprehensive study on the nature of peptide structure and how subtle and systematic changes in sequence and sidechain affect the basicity, ion stability, and conformation of a peptide. The peptides characterized were acetylated polyalanine di-, tri-, and …
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Automatic Analysis and Validation of the Chemical Literature
… of data: analytical data reported in articles, computational chemistry output files and crystallographic information files (CIFs). It is shown that machines are capable of reading and extracting analytical data from the current legacy formats with high recall and precision. Regular expressions …
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Characterization of intermolecular pi-Type interactions using sophisticated quantum mechanical, electronic structure computations
… like the instrumentation in an experimental lab, computational chemists use computers to solve the mathematical equations that describe the physics of electrons to understand the chemistry involved. The combination of the two main components of computational chemistry, the basis set and method, …
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Ab initio modeling of complex aqueous and gaseous systems containing nitrogen
Nitrogen chemistry is ubiquitous in everyday life, from biological processes at ambient conditions to atmospheric chemistry at low pressures and temperatures to high-temperature combustion. Understanding the chemical behavior of nitrogen-containing species under a variety of conditions and in …
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Learning to Model Atoms Across Scales
… as well as material and drug discovery efforts. Computational chemistry methods such as density functional theory and molecular dynamics simulation can offer an unparalleled spatiotemporal resolution for observing microscopic mechanisms and predicting macroscopic phenomena. However, many natural …
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Borox catalysis : a new frontier in chiral Bronsted acid catalysis derived from chiral borate anions
… understanding their mechanisms by experimental/computational analysis. In due course of time, a pool of unprecedented chiral Brønsted acid catalysts known to be "BOROX" catalysts, were prepared and characterized by NMR spectroscopy and X-ray analysis. These Wulff's BOROX catalysts were then …
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