Computational Chemistry (mathematical) PhD Projects, Programmes & Scholarships

We have 6 Computational Chemistry (mathematical) PhD Projects, Programmes & Scholarships

Understanding Nonlinear Dynamics of Associative Polymers for Healthcare and Sustainable Applications: Computer Simulations and Mathematical Modelling

University of Reading Department of Mathematics and Statistics

Introduction. Associative polymers are macromolecules containing associative groups, also called stickers, that undergo reversible association to physically cross link the polymers into transient networks. Read more

Supervisors: Dr Z Wang, Dr A Lukyanov

Year round applications PhD Research Project Self-Funded PhD Students Only

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Mathematical Machine Learning for Molecular Modeling

University of Birmingham School of Mathematics

Project description. This PhD project aims to develop Machine Learning methods for Molecular Modeling with a particular focus on aspects relevant to dynamics preserving coarse-graining strategies. Read more

Supervisor: Dr M Sachs

Year round applications PhD Research Project Competition Funded PhD Project (Students Worldwide)

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Modelling and Computation for Radiation Chemistry at Interfaces

The University of Manchester Department of Mathematics

This project is an interdisciplinary collaboration between Mathematics and Chemistry. Real-world applications include safe radioactive wate disposal, plutonium stewardship and radiation based cancer care. Read more

Supervisors: Dr M Webb, Prof F Currell

Year round applications PhD Research Project Competition Funded PhD Project (Students Worldwide)

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Uncertainty quantification for machine learning models of chemical reactivity

University of Nottingham School of Chemistry

In this PhD project, we will develop and implement approaches for estimating the uncertainty in AI predictions of chemical reactivity, to help strengthen the interaction between human chemists and machine learning algorithms and to assess when AI predictions are likely to be correct and when, for example, first principles quantum chemical calculations might be helpful. Read more

Supervisors: Prof J D Hirst, Dr S Preston

12 May 2024 PhD Research Project Funded PhD Project (UK Students Only)

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Accelerating energy landscape exploration through optimisation, approximation and parallelisation

University of Liverpool School of Electrical Engineering, Electronics and Computer Science

Many heuristic methods (random walks, probabilistic selection, genetic algorithms) for energy landscape exploration in Crystal Structure Prediction (CSP) [1] are very important material discovery tools [2]. Read more

Supervisor: Prof I Potapov

30 June 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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High-throughput first-principle simulations of charge transport in organic semiconductors

University of Liverpool Department of Mathematical Sciences

This project focuses on application of first-principle, fully quantum simulation methods such as Hybrid Monte-Carlo to study charge transport in a vast class of quasi-2D molecular organic semiconductors (rubrene, pentacene, and >4000 other materials). Read more

Supervisors: Dr P Buividovich, Prof A Troisi

30 June 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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We have 6 Computational Chemistry (mathematical) PhD Projects, Programmes & Scholarships

Computational Chemistry (mathematical) PhD Projects, Programmes & Scholarships

We have 6 Computational Chemistry (mathematical) PhD Projects, Programmes & Scholarships

Understanding Nonlinear Dynamics of Associative Polymers for Healthcare and Sustainable Applications: Computer Simulations and Mathematical Modelling

Mathematical Machine Learning for Molecular Modeling

Modelling and Computation for Radiation Chemistry at Interfaces

Uncertainty quantification for machine learning models of chemical reactivity

Accelerating energy landscape exploration through optimisation, approximation and parallelisation

High-throughput first-principle simulations of charge transport in organic semiconductors

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