Computer Science (molecular simulation) PhD Projects, Programmes & Scholarships

We have 16 Computer Science (molecular simulation) PhD Projects, Programmes & Scholarships

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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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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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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Enabling CO2 Capture and Storage Using AI

Heriot-Watt University School of Engineering & Physical Sciences

Carbon Capture and Storage (CCS) is one of the viable solutions that can effectively reduce CO. 2. emissions from hard to decarbonise industries (e.g., steel, cement, power generation). Read more

Supervisors: Prof PT Cummings, Prof C McGabe

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

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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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Property-driven generative machine learning for tailored materials design

University of Warwick Department of Chemistry

A fully funded 4-year PhD project in property-driven generative machine learning for tailored materials design is available with a flexible 2023-2024 start date. Read more

Supervisor: Dr R J Maurer

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

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Computational Screening of Supercapacitors

Heriot-Watt University School of Engineering & Physical Sciences

In order to be self-sufficient with relatively constant energy output, renewable energy sources, such as solar and wind, require that energy be stored during periods of high energy production so that it can be available during periods of low or zero energy production. Read more

Supervisor: Prof PT Cummings

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

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From Text to Tech: Shaping the Future of Physics-Based Simulations with AI-Driven Generative Models

University of Birmingham Department of Civil Engineering

In the contemporary industry, multiphysics and molecular dynamics simulations are not just tools - they are the catalysts for breakthrough innovations. Read more

Supervisors: Dr B Ghiassi, Dr A Alexiadis

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

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Understanding the ecological and evolutionary effects of heatwaves in tropical species and ecological communities

James Cook University College of Science and Engineering

Heatwaves are considered one of the most threatening processes for our plants and animal species as the Earth’s climate warms. There is much to understand about how our species and the ecological communities they form will change and adapt through heatwaves. Read more

Supervisor: Dr MH Higgie

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

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A multilevel computational framework for brain diseases

University of Birmingham School of Computer Science

A large part of computational brain science is concerned with generating models of the brain that can help us understand its function. Read more

Supervisor: Dr J L Liu

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

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Going beyond the mass scale: Exploiting state-of-the-art instrumentation to add molecular structure to 3D mass spectrometry imaging

University of Surrey School of Mechanical Engineering Sciences

The Surrey Group have been active in secondary ion mass spectrometry (SIMS) for over thirty years using the method to unravel the complexities of interface… Read more

Supervisors: Prof J F Watts, Dr GTF F Trindade , Dr MLA Laure Abel , Prof IG Gilmore

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

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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)

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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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Interrogation of the digital biopharmaceutics toolbox: Predictions of biorelevant solubility and dissolution profiles

University of Strathclyde Strathclyde Institute of Pharmacy & Biomedical Sciences

Digital tools play a crucial role in various aspects of pharmaceutical research, aiding in data analysis, modelling and simulation. Read more

Supervisor: Prof HB Batchelor

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

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Atomistic simulations of condensed matter under extreme conditions

University of Salford School of Science, Engineering and Environment

Information on this PhD research area can be found further down this page under the details about the Widening Participation Scholarship given immediately below. Read more

Supervisor: Prof I Morrison

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

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We have 16 Computer Science (molecular simulation) PhD Projects, Programmes & Scholarships

Computer Science (molecular simulation) PhD Projects, Programmes & Scholarships

We have 16 Computer Science (molecular simulation) PhD Projects, Programmes & Scholarships

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