Now showing items 1-20 of 85

• #### $^{17}$O Solid-State NMR Spectroscopy of Functional Oxides for Energy Conversion ﻿

(2018-01-26)
The main aim of this thesis is the development of $^{17}$O solid-state nuclear magnetic resonance (NMR) spectroscopic techniques to study the local structure and ion dynamics of functional oxide materials for applications ...
• #### A Simulation Approach to the Study of Bacterial Secretion Proteins ﻿

(2017-07-22)
Knowledge of the structure and dynamics of cellular protein complexes is essential for understanding their functionally relevant interactions. In Gram-negative bacteria, the complex machinery associated with the type II ...
• #### Accelerated sampling of energy landscapes ﻿

(2017-09-28)
In this project, various computational energy landscape methods were accelerated using graphics processing units (GPUs). Basin-hopping global optimisation was treated using a version of the limited-memory BFGS algorithm ...
• #### Acyl transfer reactions of diphenylphosphine oxides ﻿

(1986-10-21)
• #### Adsorption of alkyl amides: monolayer structures and mixing behaviour ﻿

(2011-02-08)
In this work monolayers of alkyl amides adsorbed on a graphite surface have been successfully identified and investigated using a combination of synchrotron X-ray and neutron diffraction and Differential Scanning Calorimetry ...
• #### Aggregation of alpha-synuclein using single-molecule spectroscopy ﻿

(Department of Chemistry, University of Cambridge, 2017-03-23)
The aggregation of alpha-synuclein (αS) protein from soluble monomer into solid amyloid fibrils in the brain is associated with a range of devastating neurodegenerative disorders such as Parkinson’s disease. Soluble oligomers ...
• #### Applying single-molecule localisation microscopy to achieve virtual optical sectioning and study T-cell activation ﻿

(2015-10-06)
Single-molecule localisation microscopy (SMLM) allows imaging of fluorescently-tagged proteins in live cells with a precision well below that of the diffraction limit. As a single-molecule technique, it has also introduced ...
• #### An approach to catalytic asymmetric electrocyclization ﻿

(2010-02-09)
Chapter 1 outlines the development of a catalytic electrocyclic process and its exploitation in asymmetric synthesis. Since Woodward and Hoffmann delineated a rationale for the mechanism and stereochemistry of these reactions ...
• #### Aqueous Self-Assembly with Cucurbit[n]urils: From Solution to Emulsion ﻿

(2018-04-07)
Making use of the non-covalent bond to make materials is of great interest in many fields of research. This PhD thesis describes a variety of highly interdisciplinary research undertaken at the interface between chemistry, ...
• #### Aspects of oligoribonucleotide synthesis ﻿

(1966-10-25)
• #### Atomic and Electronic Structure of Complex Metal Oxides during Electrochemical Reaction with Lithium ﻿

(2018-05-19)
Lithium-ion batteries have transformed energy storage and technological applications. They stand poised to convert transportation from combustion to electric engines. The discharge/charge rate is a key parameter that ...
• #### Automated Analysis and Validation of Chemical Literature ﻿

(2008-02)
Methods to automatically extract and validate data from the chemical literature in legacy formats to machine-understandable forms are examined. The work focuses of three types of data: analytical data reported in articles, ...
• #### Automated analysis and validation of open chemical data ﻿

(2009-01-13)
Methods to automatically extract Open Data from the chemical literature, validate it, and use it to validate theory are examined. Chemical identifiers which assist the automatic location of chemical structures using ...
• #### Automatic analysis and validation of open polymer data ﻿

(2011-03-15)
A system to automatically extract, analyse, validate and model polymer data has been produced. This system is called the Polymer Informatics Knowledge System (PIKS). Methods of storing polymer data electronically are ...
• #### Biofuels & atmospheric chemistry: what can a global model tell us about our future decisions? ﻿

(2010-03-16)
Biomass energy is the oldest form of energy harnessed by humans. Currently, processed biofuels, which are derived from biomass, are being pursued as a possi- ble route to decarbonize the transport sector—a particularly ...
• #### Biophysical and structural studies of novel F420-dependent oxidoreductases in Mycobacterium tuberculosis ﻿

(2013-10-08)
The Mycobacterium tuberculosis (Mtb) genome encodes hundreds of proteins with unknown or putative function based on sequence similarity to characterised proteins. Incomplete knowledge of Mtb functional genomics undermines ...
• #### Bromotyrosine-derived natural products: synthetic and biological studies ﻿

(2011-07-12)
Bromotyrosine-derived natural products are a fascinating class of compounds that are produced by marine sponges of the order Verongida. Furthermore, they exhibit a rich variety of chemical structures and display a diverse ...
• #### A computational analysis of the vibrational absorption of molecular solids in the teraherz range ﻿

(2012-07-03)
In this thesis, we deal with the application of transmission terahertz spectroscopy as an analysis tool for the study of molecular solids, in particular organic crystals of pharmaceutical interest. Most of the work ...
• #### Computational approaches to predicting drug induced toxicity ﻿

(2013-01-08)
Novel approaches and models for predicting drug induced toxicity in silico are presented. Typically, these were based on Quantitative Structure-Activity Relationships (QSAR). The following endpoints were modelled: ...
• #### Computing the energetic component of the charge-transfer symmetry factor ﻿

(2010-08)
The oxidation half-reaction of the aqueous ferrous ion serves as a model to investigate electron-transfer dynamics. The present classical model consists of two empirical valence bond states and a control parameter that ...