We have 113 Computational Chemistry PhD Research Projects PhD Projects, Programmes & Scholarships

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Computational Chemistry PhD Research Projects PhD Projects, Programmes & Scholarships

We have 113 Computational Chemistry PhD Research Projects PhD Projects, Programmes & Scholarships

A 4-year PhD studentship on “ Understanding The Property-structure Relationship Through Combined XANES/DFT Structure Simulation”

University College London Department of Chemistry

Supervisors. Prof Gopinathan Sankar (UCL), Prof Furio Cora (UCL) and Huw Marchbank (Johnson Matthey PLC). A 4 year PhD studentship is available in the Department of Chemistry, University College London, which will commence in September 2024. . Read more

Supervisor: Prof G Sankar

3 May 2024 PhD Research Project Funded PhD Project (European/UK Students Only)

Programming Colloidal Self-Assembly for Advanced Materials

University of Birmingham School of Chemistry

A PhD place is available with Dr Dwaipayan Chakrabarti in the School of Chemistry at the University of Birmingham on a project themed on designing and developing colloidal advanced materials, using high-performance computing, underpinned by theories of statistical mechanics and wave propagation in periodic structures. Read more

Supervisor: Dr D Chakrabarti

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

Atomistic Simulations of Surface Chemistry underpinning the Atomic-Scale Processing of Materials for AI-driven Nanoelectronics Applications

University of Warwick Department of Chemistry

Project description. Atomic layer deposition (ALD) and atomic layer etching (ALE) are crucial technologies in semiconductor processing, especially as nanoelectronics devices become smaller and more complex. Read more

Supervisor: Dr BK Karasulu

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

PhD in Chemistry: Studies in heterogeneous catalysts

Cardiff University Cardiff School of Chemistry

The Max Planck Centre for fundamental studies on heterogeneous catalyst was established in 2019 and has two themes operating on experimental heterogeneous catalysis; namely catalyst design and acetylene chemistry. Read more

Supervisors: Prof G J Hutchings, Prof S Taylor

Year round applications PhD Research Project Funded PhD Project (UK Students Only)

(MRC DTP CASE) Prediction of substrate binding geometry and strength in promiscuous enzymes: computational chemistry applicable to the design of pharmaceuticals and agrochemicals

The University of Manchester Faculty of Biology, Medicine and Health

We are often taught about the power of enzymes to select particular substrates from the biological milieu and of their ability to perform highly selective reactions on those substrates. Read more

Supervisors: Dr A Leach, Dr S De Visser, Dr C Trujillo

13 May 2024 PhD Research Project Competition Funded PhD Project (UK Students Only)

PhD Studentship: Polyoxoniobates for Catalysis in Green Chemical Processes

Newcastle University School of Natural and Environmental Sciences

Award summary . 100% fees covered, and a minimum tax-free annual living allowance of £19,237 (2024/25 UKRI rate). The studentship includes attendance at international conferences and annual placements at Mitsubishi Chemical UK, Wilton. . Read more

Supervisor: Dr R.J. Errington

8 May 2024 PhD Research Project Funded PhD Project (Students Worldwide)

Simulating Dynamic Battery Interfaces: In Search of Next Generation Lithium Batteries

University of Liverpool School of Engineering

Improving battery technologies is essential to power the next generation of electric vehicles, and for future energy storage systems that will facilitate the transition to net-zero. Read more

Supervisors: Dr AF Finney, Prof LH Hardwick

31 May 2024 PhD Research Project Funded PhD Project (Students Worldwide)

Machine Learning and Molecular Modelling in Mass Spectrometry

University of Leeds Faculty of Biological Sciences

This PhD project will harness the power of computational modelling and machine learning (A.I.) to analyse data obtained by mass spectrometry experiments and predict structural characteristics of biomolecules and their interactions. Read more

Supervisors: Prof F. Sobott, Dr A Kalli, Dr H Wang

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

Using Natural Language Processing and molecular simulations to build polymer databases

The University of Manchester Department of Chemistry

A fully funded PhD position in multiscale modelling of polymer composites is available in the group of Professor Carbone at the University of Manchester from October 2024. Read more

Supervisor: Dr P Carbone

Year round applications PhD Research Project Funded PhD Project (UK Students Only)

Accelerated Inorganic Materials Discovery Driven by Magnetic Resonance

University of Liverpool Department of Chemistry

This studentship will explore experimental and computational Nuclear Magnetic Resonance (NMR) spectroscopy approaches to probe the fast oxide ion transport (e.g., self-diffusion coefficients, diffusion pathways, dimensionality of motion) of oxide in inorganic materials aimed at establishing design rules for the discovery of next generation fast conductors. Read more

Supervisors: Prof F Blanc, Dr M Dyer

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

MScR - Computational modelling to investigate the role of membrane microdomains in cell signalling

University of Bristol School of Physiology, Pharmacology & Neuroscience

The dynamic organization of the plasma membrane into specialized cholesterol-rich microdomains plays a crucial role in cellular signalling and the regulation of various biological processes. Read more

Supervisor: Dr RC Corey

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

Developing novel Electron Paramagnetic Resonance Methods for Pulsed Dipolar Spectroscopy and Quantum Information Processing

The University of Manchester Department of Chemistry

In the last decade significant improvements in the hardware available for Electron Paramagnetic Resonance measurements. Read more

Supervisors: Dr A Bowen, Prof E McInnes, Prof D Collison, Prof R Winpenny

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

ZENITH PhD Project: Hydrodynamic and thermal performance of liquid hydrogen in cryogenic tanks

University of Bath Department of Chemical Engineering

The Department of Chemical Engineering at the University of Bath is inviting applications for this funded PhD project expected to commence in September 2024. Read more

Supervisors: Prof J Chew, Dr C Moreno, Dr ATR Rhead

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

Design and Evolution of Enzymes with New Catalytic Functions

The University of Manchester Department of Chemistry

A fully funded studentship is available, based at the Manchester Institute of Biotechnology under the supervision of Prof Anthony Green. Read more

Supervisor: Prof A Green

31 May 2024 PhD Research Project Funded PhD Project (Students Worldwide)

Building Enzymes with New Catalytic Functions & Design and Evolution of Enzymes with New Catalytic Functions

The University of Manchester Department of Chemistry

A fully funded studentship is available, based at the Manchester Institute of Biotechnology under the supervision of Prof Anthony Green. Read more

Supervisor: Prof A Green

31 May 2024 PhD Research Project Funded PhD Project (Students Worldwide)

Development of NMR Methods for the Study of Dynamics in Solids

University of Liverpool Department of Chemistry

One fully funded PhD studentship is available in the area of nuclear magnetic resonance (NMR) of solids. The position is available for 42-months starting in October 2024. Read more

Supervisor: Prof F Blanc

30 April 2024 PhD Research Project Funded PhD Project (UK Students Only)

New methods for modelling radionuclide binding proteins

The University of Manchester Department of Chemistry

The management of radioactively contaminated land and water is a multi-billion pound, 100+ year grand challenge that requires innovation to minimise costs. Read more

Supervisors: Prof S Hay, Dr L Natrajan

Year round applications PhD Research Project Competition Funded PhD Project (UK Students Only)

High-throughput characterization and engineering of nucleotide synthases for production of nucleoside analogues

The University of Manchester Department of Chemistry

Nucleotides are the building blocks of life, modulating diverse processes from protein production to cell signalling. It is therefore unsurprising that synthetic nucleoside analogues have been developed as therapeutics for the treatment of a wide range of diseases including cancers and viral infections. Read more

Supervisors: Dr S Lovelock, Dr C Markin

31 May 2024 PhD Research Project Funded PhD Project (Students Worldwide)

Targeting the mechanism of small GTPase splice variant RAC1B using ligand design

The University of Manchester Faculty of Biology, Medicine and Health

RAC1 is a small GTPase protein that functions as a key signalling node downstream of various microenvironmental signalling pathways. Read more

Supervisors: Dr RB Bryce, Dr S Butterworth, Dr T Jowitt, Dr A Ucar

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

Liquid hydrogen fuelling process simulation – paving the way for digital twinning hydrogen safety

Aberdeen University School of Engineering

The quest for sustainable energy solutions has increasingly spotlighted hydrogen as a key player in transitioning to a greener future. Read more

Supervisors: Dr H Tan, Dr Y Zhang, Mr O Quake, Dr Y Sevcenco

27 April 2024 PhD Research Project Funded PhD Project (UK Students Only)

Defining the state-of-the-art in X-ray and electron spectroscopies for discerning the characteristic electronic structure of actinide materials

The University of Manchester Department of Chemistry

An EPSRC centre for doctorial training sponsored PhD studentship is available to undertake research in the field of actinide X-ray and electron spectroscopy in a collaborative project between AWE and two research groups at the University of Manchester. Read more

Supervisors: Dr M Baker, Dr R Harrison

Year round applications PhD Research Project Competition Funded PhD Project (UK Students Only)

Atomistic insight into the interactions of small molecules with PuO2 surfaces

The University of Manchester Department of Chemistry

The safe long-term storage of spent nuclear fuel is of paramount importance. Crucial to this is understanding the interactions between absorbed gases and water with the surfaces of PuO. Read more

Supervisors: Dr J Skelton, Prof N Kaltsoyannis, Dr J Flitcroft

Year round applications PhD Research Project Competition Funded PhD Project (UK Students Only)

Computational modelling of the human blood-brain barrier to tackle multidrug resistance and neurodegenerative disorders (molecular dynamics/deep generative learning/AI)

University of Portsmouth School of Pharmacy and Biomedical Sciences

By 2050 the number of people living with neurodegenerative disorders are set to double. Alzheimer’s disease in particular is set to become a public health emergency. Read more

Supervisor: Prof C Jorgensen

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

CDT-QTE: Quantum Spin Dynamics and How to Make it Faster

University of Southampton Faculty of Engineering and Physical Sciences

Supervisory Team: Prof Ilya Kuprov, Dr Marina Carravetta. Project description: This project is part of the EPSRC Centre for Doctoral Training in Quantum Technology Engineering at the University of Southampton. Read more

Supervisor: Dr I Kuprov

31 August 2024 PhD Research Project Competition Funded PhD Project (Students Worldwide)

CDT-QTE: Magnetic Resonance Spectroscopy & Imaging at the Quantum Mechanical Performance Limit

University of Southampton Faculty of Engineering and Physical Sciences

Supervisory Team: Prof Ilya Kuprov, Dr Marina Carravetta. Project description: This project is part of the EPSRC Centre for Doctoral Training in Quantum Technology Engineering at the University of Southampton. Read more

Supervisor: Dr I Kuprov

31 August 2024 PhD Research Project Competition Funded PhD Project (Students Worldwide)

CDT-QTE: Quantum control of magnetic processes

University of Southampton Faculty of Engineering and Physical Sciences

Supervisory Team: Prof Ilya Kuprov, Dr Marina Carravetta. Project description: This project is part of the EPSRC Centre for Doctoral Training in Quantum Technology Engineering at the University of Southampton. Read more

Supervisor: Dr I Kuprov

31 August 2024 PhD Research Project Competition Funded PhD Project (Students Worldwide)

Last chance to apply

PhD Studentship in Understanding non-equilibrium dynamics using Quantum dynamics

Newcastle University School of Natural and Environmental Sciences

Award summary . 100% of home fees covered, and a minimum tax-free annual living allowance of £19,237 (2024/25 UKRI rate). . Read more

Supervisor: Prof T J Penfold

25 April 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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)

Large-scale electrochemical DFT models of a PEM hydrogen fuel cell

University of Southampton Faculty of Engineering and Physical Sciences

Supervisory Team: Chris-Kriton Skylaris (90%) Andrea Russell (10%). Project description. Proton-exchange Membrane (PEM) hydrogen fuel cells are an emerging technology for environmentally sustainable transport and other carbon-neutral energy applications. Read more

Supervisor: Prof C K Skylaris

31 August 2024 PhD Research Project Competition Funded PhD Project (European/UK Students Only)

Impact of helium from nuclear transmutation and from plasma on tritium trapping in fusion structural and plasma-facing component

University of Birmingham School of Metallurgy & Materials

Background. Future fusion energy concepts such as ITER, DEMO or STEP rely upon deuterium-tritium (D-T) fusion reaction, which holds the promise of generating limitless clean energy. Read more

Supervisor: Prof A B Bhattacharya

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

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