Chemistry, Department of
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Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: avoiding quadrature
(2023-02-14)We present a new collocation method for computing the vibrational spectrum of a polyatomic molecule. Some form of quadrature or collocation is necessary when the potential energy surface does not have a simple form that ... -
A local Gaussian Processes method for fitting potential surfaces that obviates the need to invert large matrices
(2023-02-06)In order to compute a vibrational spectrum, one often wishes to start with a set of ab initio Born-Oppenheimer potential values at points, called fitting points, and interpolate or fit to find values of the potential at ... -
Self-assembly, Stability, and Photoresponse of PbS Quantum Dot Films Capped with Mixed Halide Perovskite Ligands
(Elsevier, 2021-11-19)The type of passivating ligands and the ligand exchange method influence the quality of lead sulfide quantum dot films. This imparts on the efficiency of optoelectronic devices. To get a compact arrangement of the nanocrystals ... -
Dopant-Free Mexylaminotriazine Molecular Glass Hole Transport Layer for Perovskite Solar Cells
(American Chemical Society, 2021-10-21)The development of dopant-free organic hole transport materials (HTMs) is critical to the commercialization of perovskite solar cells (PSCs). Indeed, dopants are the key determinants of reducing photovoltaic stability. ... -
Paste Ageing Spontaneously Tunes TiO2 Nanoparticles into Reproducible Electro-Sprayed Photo-Electrodes
(American Chemical Society, 2021-11-04)In this study, the spontaneous microstructure tuning of TiO2 was observed by aging the ethanol/water TiO2 paste for up to 20 days at ambient conditions. A dynamic light scattering study reveals that it formed the outstanding ... -
Hydrophobic Chemical Surface Functionalization of Hydroxyapatite Nanoparticles for Naphthalene Removal
(Elsevier, 2020-03-16)Hydrophobic apatite monolith nanoparticles were prepared by grafting of dodecylphosphate (DP) onto hydroxyapatite. A modification in the synthesis was used to develop a hydrophobic surface in order to improve the dispersion ... -
Developing New Methods to Produce Bioderived Molecules from Carbohydrates and Biomass
The growth in fossil fuel consumption and greenhouse gas emissions has encouraged the development and implementation of biobased products as replacements for fossil fuel-derived products. Specifically, bioplatform molecules ... -
The Use of Surface Energy Traps as a Platform for Particle Separation and Sample Deposition
Microfluidics is the science investigating the behaviour of fluids that are transferred and manipulated through microfluidic channels. It has become a distinct and major technological field that allows for miniaturization ... -
Switchable Crystal Phase and Orientation of Evaporated Zinc Phthalocyanine Films for Efficient Organic Photovoltaics
(American Chemical Society, 2020-09-09)In photovoltaic cells, increasing the light absorption coefficient enhances the photocurrent and quantum efficiency of the cell. Here, we report an efficient approach that enhances light absorption by changing the crystal ... -
Low-temperature Treated Anatase TiO2 Nanophotonic-structured Contact Design for Efficient Triple-cation Perovskite Solar Cells
(Elsevier, 2021-08-14)We report on the preparation and optimization of low temperature (<200°C) processed TiO2 film as an electron transport layer (ETL) for high-performance perovskite solar cells (PSCs) compatible with flexible substrates. A ... -
It is an All-rounder! On the Development of Metal Halide Perovskite-Based Fluorescent Sensors and Radiation Detectors
(Wiley, 2021-10-10)Metal halide perovskites (MHPs) dominate the class of wet processed semiconductors due to high photoluminescence (PLQY), tunable emission over a wide wavelength range, high carrier mobilities, and high absorption coefficient. ... -
A New In Situ Enhancement of the Hydroxyapatite Surface by Tyramine: Preparation and Interfacial Properties
(Elsevier, 2020-02-13)The grafting of biogenic monoamine can provide an effective route to modify the surface properties of apatite materials. This study presents the modification of the hydroxyapatite surface by Tyramine prepared by hydrothermal ... -
Heterologous expression strategies to elicit the production of novel lanthipeptides, flavipuricin I and flavipuricin II, identified from a gram-negative proteobacterium, Pseudoalteromonas flavipulchra 2ta6 in the host, Escherichia coli
Lanthipeptides are ribosomally synthesized and post-translationally modified peptides (RiPPs). The diverse group of polycyclic lanthipeptides is structurally identified by non-proteinogenic amino acids, lanthionine, and ... -
A Tensor Decomposition Method for Calculating Vibrational Energy Levels of Molecules
Computation of vibrational energy levels of molecules is useful for predicting and interpreting experimentally observed spectra. It is also used to analyse and generate potential energy surfaces. Standard techniques for ... -
Studies on the Biosynthesis of Nucleocidin and Related Nucleoside Analogues
Natural products (NPs), also known as secondary metabolites, are compounds produced by an organism that are non-essential to its survival. These compounds are commonly biologically active and thus, are useful in the medical ... -
Developing Janus Filters for Real-World Separation of Oil from Surfactant-Stabilized Emulsions
A major industrial problem that directly impacts our water quality is the difficulty in separating oil and/or water from contaminated, surfactant-stabilized, oil-in-water emulsions. Lacking the appropriate technology to ... -
Regioselective and Stereospecific Rhodium-Catalyzed Allylic Substitution Reactions With Nitrile-Stabilized Anions: Construction Of Acyclic Remote Stereocenters and Chemoselective Hydrogenation of Nitroarenes to Anilines using Heterogeneous Nickel Foams
The thesis is divided into three chapters, featuring a comprehensive literature review, followed by two research chapters that are split into two different areas of research in homogeneous rhodium and heterogeneous nickel ... -
Computing Excited OH Stretch States of Water Dimer in 12-D Using Contracted Intermolecular and Intramolecular Basis Functions
(2022-12-19)Due in part to the ubiquity and importance of water, water dimer has been intensively studied since it became possible to record its spectrum. Computing the (ro-)vibrational spectrum of water dimer is challenging. The water ... -
Exploring How Encoding Modality Affects Memory Performance in Organic Chemistry
Models of chemical structures and processes play a vital role in chemistry learning as they help students visualize sub-microscopic entities that are invisible to the naked eye. However, despite the plethora of psychological ... -
CO2-SWITCHABLE MATERIALS AND THEIR APPLICATIONS FOR AQUEOUS BASED PROTECTIVE COATINGS
Solvent-based coatings used today contain large amount of volatile organic compounds (VOCs) to dissolve polymers that give protective coatings. VOCs are often directly released into the environment contributing to smog ...
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