Science

Quantum mechanics is the most accurate framework known for investigating and simulating chemical reactions, incorporating all significant physical effects in most cases. However, the practicality of using quantum mechanical descriptions of the dynamics of reactions is limited in practice by the computational cost of performing accurate quantum simulations.

Many applications exist for interrogating large, scattered, high-dimensional data sets to find a group of nearby points for an arbitrary test point. Examples range from advanced methods to simulate chemical reactions to facial recognition software. This project will develop fast neighbour searching algorithms and implementations with a focus on applications in chemistry and physics.

Suitable candidates will have a mathematical background suitable for applied mathematics research, and engage in scientific programming.

Gas-surface chemistry is vital to the functioning of technological society.  Reactions occurring on and with surfaces are pervasive in virtually all technological and industrial activities.  Being able to predict and thus engineer reactions at surfaces has profound importance to modern society, with applications from designing new heterogeneous catalysts for industrial processes to predicting the performance of space vehicles.

Many advances have been made recently in applying Gaussian basis functions in the modelling of the quantum nature of chemical reactions. A typical approach uses overlapping Gaussians that follow likely molecular trajectories as a basis set within which to solve the time dependent Schrödinger equation that describes the quantum behaviour of a molecular system that is undergoing a reaction.

Photosynthesis is the source of all biological solar energy capture, and the source of most atmospheric oxygen. All photosynthetic oxygen production occurs in the oxygen evolving centre of a structure known as photosystem II. However, much remains to be understood about the detailed mechanism of using captured solar energy to generate free charges which go on to oxidise water into oxygen.

Dielectric materials are vital for the functioning of all modern electronic devices, being found in capacitors and elements such as touch screens. They are also central to a range of other technological applications, such as photocatalytic reactors. Developing new, practical dielectric materials with high permittivity but low dielectric loss can have significant impacts on the global economy.

Astronomers can readily observe the fingerprint of the formaldehyde molecule in interstellar space. However, the mechanism to form formaldehyde under interstellar conditions is poorly understood. It is thought to occur via hydrogen reactions on the surface of carbon monoxide ices, but confirmation of such a pathway through modelling is challenging.

Gas-surface chemistry is vital to the functioning of technological society.  Reactions occurring on and with surfaces are pervasive in virtually all technological and industrial activities.  Being able to predict and thus engineer reactions at surfaces has profound importance to modern society, with applications from designing new heterogeneous catalysts for industrial processes to predicting the performance of space vehicles.

Gas-surface chemistry is vital to the functioning of technological society. Reactions occurring on and with surfaces are pervasive in virtually all technological and industrial activities. Being able to predict and thus engineer reactions at surfaces has profound importance to modern society, with applications from designing new heterogeneous catalysts for industrial processes to predicting the performance of space vehicles.

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