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Computational Chemistry (molecular) PhD Projects, Programmes & Scholarships

We have 57 Computational Chemistry (molecular) PhD Projects, Programmes & Scholarships

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Molecular networks rethought

Max Planck Institute for Chemical Ecology International Max Planck Research School
Background. Mass spectrometry (MS) is the analytical platforms of choice for high-throughput screening of small molecules. Molecular networks have found widespread application in untargeted metabolomics, natural products research and related areas. Read more
 Supervisors: Prof S Böcker, Prof G. Pohnert
 18 April 2024  PhD Research Project  Competition Funded PhD Project (Students Worldwide)
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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
 Open Day(s)  Year round applications  PhD Research Project  Self-Funded PhD Students Only
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Molecular Simulations and Data-driven Modelling for Polymer Nanocomposite Membranes

University of Edinburgh School of Engineering
The urgent need to mitigate climate change has led to increased focus on sustainable energy solutions. This includes the development of mixed matrix membranes (MMMs) for gas separation in net-zero applications. Read more
 Supervisor: Dr ER Ricci
 26 May 2024  PhD Research Project  Funded PhD Project (Students Worldwide)
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Elucidating molecular transport mechanisms through atomistic simulations

University of Edinburgh School of Engineering
Membrane-based processes for water treatment, such as reverse osmosis (RO), hold promise in tackling water scarcity locally and globally. Read more
 Supervisors: Dr S Romero-Vargas Castrillon, Dr R Pillai
 6 December 2024  PhD Research Project  Self-Funded PhD Students Only
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Expanding the capabilities of the Molecular Simulation Design Framework (MoSDeF)

Heriot-Watt University School of Engineering & Physical Sciences
The Molecular Simulation Design Framework (MoSDeF, mosdef.org) is an open-source, extensible Python-based software package designed to facilitate the hierarchical… Read more
 Supervisors: Prof PT Cummings, Prof C McGabe
 Year round applications  PhD Research Project  Funded PhD Project (Students Worldwide)
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Filming photosynthesis: using molecular dynamics simulations and fluorescence experiments to assess the dynamics of light harvesting proteins

University of Leeds Faculty of Engineering and Physical Sciences
The plant protein Light-Harvesting Complex II (LHCII) allows efficient absorption of solar energy and is essential for photosynthesis. Read more
 Supervisors: Dr P.G. Adams, Dr A Kalli
 Open Day(s)  28 June 2024  PhD Research Project  Competition Funded PhD Project (Students Worldwide)
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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)
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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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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
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Ageing Assessment of Transformer Insulation Systems through Molecular Dynamic Simulation

The University of Manchester Department of Electronic and Electrical Engineering
The accurate assessment of the remaining lifetime of transformer insulation systems has always been a challenge faced by the transformer industry. Read more
 Supervisors: Prof Z.D Wang, Dr S Matharage
 30 April 2024  PhD Research Project  Funded PhD Project (Students Worldwide)
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Organic coatings microstructure: insights from molecular simulations

The University of Manchester Department of Chemical Engineering
Watching paint dry can be fascinating. Painting a room can make it aesthetically pleasing, but paints can do much more than just please the eyes. Read more
 Supervisor: Dr F Siperstein
 Year round applications  PhD Research Project  Competition Funded PhD Project (Students Worldwide)
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Fully-funded PhD Positions in the Life Sciences/Molecular Biosciences

Vienna Biocenter
30 Fully-funded PhD Positions in the Life Sciences/Molecular Biosciences. Empowering Curious Researchers at the Vienna BioCenter PhD Program. Read more
 Funded PhD Programme (Students Worldwide)  International PhD Programme  Austria PhD Programme
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Polymeric materials in extreme environments: An exploration of polymer network structure in high-performance epoxy-amine thermosets for use in marine environments (Ref:RDFC24/HLS/APP/UNTHANK)

Northumbria University Faculty of Health and Life Sciences
This fully funded PhD studentship will explore the fundamental material, molecular and network-forming properties that deliver optimal performance in epoxy-amine thermoset polymer coatings. Read more
 Supervisors: Prof M Unthank, Dr M Sims
 29 April 2024  PhD Research Project  Funded PhD Project (UK Students Only)
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Predictive molecular models of high-performance elastomers in demanding environments

University of Liverpool Department of Chemistry
High-performance elastomers enable some of the most sophisticated modern technology. They are designed to operate in the often-punishing environments such as those encountered in aerospace industries. Read more
 Supervisor: Prof R Boulatov
 30 June 2024  PhD Research Project  Funded PhD Project (Students Worldwide)
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Predicting drug solubility in different solvents using molecular simulation and machine learning

University of Strathclyde Department of Chemical and Process Engineering
Predicting the solubility of complex drug-like molecules is crucial at several stages of the drug discovery and manufacture. In particular, solvent selection has been highlighted as a crucial step in process design and optimisation [1]. Read more
 Supervisors: Dr M Jorge, Prof C Price
 Year round applications  PhD Research Project  Self-Funded PhD Students Only
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