Browsing Chemistry (Theses and Dissertations) by Title
Now showing items 43-62 of 398
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Computational analysis of the defect chemistry of ceria
(Trinity College (Dublin, Ireland). School of Chemistry, 2013)One of the most important issues facing humanity is the impending threat of climate change. In order to combat the rising levels of atmospheric pollutants, many new technologies are being developed to alleviate the strain ... -
Computational Modelling and Design of Cathode Materials for Sustainable Energy Applications
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2022)Unravelling the activity and selectivity of novel heterogeneous catalysts requires a deep understanding of the effects unfolding at the catalytic surface. Particularly, this thesis emphasises the relevance of dopant ... -
Computational Modelling of Perovskite-based Materials for Solid Oxide Fuel Cell Applications
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2022)The development and use of clean and renewable modes of power generation is essential to address the increasing environmental and health concerns associated with fossil fuel consumption. Solid oxide fuel cells (SOFCs) ... -
Computational modelling of solid oxide eletrolytes and their interfaces for energy applications
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2018)One of the greatest challenges we are currently facing is the development of efficient, clean and environmentally friendly methods of converting and storing energy from renewable resources. Solid oxide fuel cells and solid ... -
Computational Modelling, Synthesis and Biological Evaluation of Guanidinium-like Derivatives as Protein Kinase Inhibitors for the Treatment of Cancer
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2018)Kinases have emerged as one of the most intensively pursued targets in current medicinal chemistry research, and to date, the FDA has approved 31 small molecule kinase inhibitors (SMKI), with several therapeutic applications, ... -
Computational studies of lithium complexes and alkanes
(Trinity College (Dublin, Ireland). School of Chemistry, 2001)This thesis studies via computation "non-standard" aspects of the chemistry of two different systems; lithium complexes and alkanes. Various approaches to modelling of these species is investigated: classical forcefield, ... -
Computational study of the a1A-adrenoceptor and its ligands
(Trinity College (Dublin, Ireland). School of Chemistry, 2005)Adrenoceptors belong to the 'super-family' of seven transmembrane domain receptors known as G protein coupled receptors (GPCRs), which produce their effects through coupling with G proteins. Nine different subtypes of ... -
Computational study of the alpha1-Adrenoceptor subtypes and their ligands
(Trinity College (Dublin, Ireland). School of Chemistry, 2008)Adrenoceptors (AR) belong to the G-protein coupled receptor (GPCR) family. These receptors play an important role in regulating many processes in the body related to the central nervous system, vascular system and many ... -
Computer modelling of metal oxides
(Trinity College (Dublin, Ireland). School of Chemistry, 2014)Metal oxide ceramics constitute a group of inorganic compounds with a rich set of properties that have found use in many technological applications of present relevance. Defects in the crystalline structure of these materials ... -
Conductance probe microscopy investigation on the local electronic properties of single walled carbon nanotube systems
(Trinity College (Dublin, Ireland). School of Chemistry, 2010)In order to build electronic devices and circuits comprised of nanoscale materials as the active element it is imperative to unravel the local electronic properties of these materials. We have performed an in-depth study ... -
Conformational control of cofactors in nature : the influence of protein induced macrocycle distortion on the biological function of tetrapyrroles in photosynthesis
(Trinity College (Dublin, Ireland). School of Chemistry, 2014)This thesis details new research into the influence of nonplanar distortions upon the function of porphyrin based cofactors in proteins via analysis of structural data deposited in the Protein Data Bank (PDB) combined with ... -
Conformationally restricted and Bis-aryl guanidinium derivatatives : towards imroved Alpha2-adrenergic affinity and antagonism for the treatment of depression
(Trinity College (Dublin, Ireland). School of Chemistry, 2015)The evident necessity to develop novel therapeutics to treat depression has been recently highlighted by the World Health Organisation who has listed depression to be the second largest global health burden by the year ... -
Controlling the carbon-bio interface: ex-situ and in-situ studies of fundamental biomolecule--carbon reactions
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2017)Carbon materials and nanomaterials are of great interest for biological applications such as implantable apparatus and nanoparticle vectors. In particular, amorphous carbon is extensively used as coating for biomedical devices ... -
Coordination and hydrogen bonded networks featuring 4,4'-dicarboxy-2,2'-bipyridine
(Trinity College (Dublin, Ireland). School of Chemistry, 2004)The research presented in this thesis lies within the general area of supramolecular and coordination chemistry. More specifically, this project involves the study of 4,4'-dicarboxy-2,2'-bipyridine (4,4'-H2dcbp) as a linker ... -
Covalently cross-linked tetrafunctionalized m-THPC chitosan hydrogels as drug delivery platforms
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2022)Photodynamic therapy (PDT) is an anti-cancer treatment method which uses the combined effect of a photosensitizing drug, light, and oxygen to cause selective damage to target tissue. The second generation photosensitizer ... -
Crystal Engineering Study of Porphyrins, DPMs, BODIPYs, and Cubanes
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2019)This thesis consists of three topics, each covering an aspect of crystal engineering: for porphyrins (Chapter 1), BODIPYs and tris(dipyrrinato)metal(III) complexes (Chapter 2), and cubanes (Chapter 3). Each chapter contains ... -
Cubane and Triptycene as Scaffolds in the Synthesis of Porphyrin Arrays
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2020)The primary aim of this research was to synthesise multichromophoric arrays that are linked through rigid isolating units with the capacity to arrange the chromophores in a linear and fixed orientation. The electronically ... -
Cyclen-based lanthanide complexes as ribonuclease mimics
(Trinity College (Dublin, Ireland). School of Chemistry, 2004)This thesis, entitled "Novel Cyclen-based Lanthanide Complexes as Ribonuclease Mimics" is divided into six chapters. Chapter One introduces the field of mRNA cleavage, with emphasis on the hydrolysis of phosphodiesters. ... -
Design and characterization of functional interfaces for fundamental studies of nitro-polycyclic aromatic hydrocarbon chemistry
(Trinity College (Dublin, Ireland). School of Chemistry, 2014)Nitro-polycyclic hydrocarbons (nPAHs) are a class of highly mutagenic compounds whose reactions and fates in the atmosphere have a tremendous effect on atmospheric chemistry. In the troposphere, the photodegradation of ... -
Design and development of novel self-assembled luminescent lanthanide complexes in solution and in soft materials
(Trinity College Dublin. School of Chemistry. Discipline of ChemistrySchool of Chemistry, 2017)This thesis describes the design, synthesis and characterisation of naphthyl-dipicolylamide (naphthyl-dpa) ligands for sensitisation of lanthanide, Ln(III), emission. Chapter 1 provides an introduction to the fundamental ...