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Computational Chemistry PhD Projects

We have 101 Computational Chemistry PhD Projects

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  Antimatter Chemistry: reactive scattering collisions of antihydrogen atoms with hydrogen molecules
  Dr M Law, Dr W T A Harrison
Applications accepted all year round

Funding Type

PhD Type

Recently interest in antimatter research has increased as facilities such as CERN have succeeded in trapping antimatter atoms to study their properties [1].
  Enhanced Oil Recovery (EOR) from depleted Sandstone and Carbonate/chalk reservoirs
  Dr P Jadhawar, Dr H Hamidi
Applications accepted all year round

Funding Type

PhD Type

Nearly one third of the oil is left behind in the reservoir after the primary and secondary recovery methods of oil recovery.
  Process models for Portland cement manufacturing
  Dr M N Campbell-Bannerman, Dr P Kechagiopoulos
Applications accepted all year round

Funding Type

PhD Type

Cement is the most ubiquitous product after drinking water, with 4.1B tons produced in 2017 alone, enough for half a ton per person per year worldwide.
  Thermally superconducting and superinsulating nanofluids and their use in nanodevices
  Dr M N Campbell-Bannerman, Dr J Derksen
Applications accepted all year round

Funding Type

PhD Type

Nanotechnology is the forefront of a new industrial revolution. As the scale of new devices shrink, the design bottle-neck becomes getting rid of waste heat.
  Deep-learning for semantic-based information extraction from natural language
  Research Group: Computing, Informatics and Applications Research Group
  Dr A Fatima, Dr C Luca
Applications accepted all year round

Funding Type

PhD Type

Research Group. Computing, Informatics and Applications Research Group. Proposed supervisory team. Dr Arooj Fatima ([email protected]).
  High Power Renewable Energy Nano Catalysis – Fundamental and Applied Electrochemistry
  Prof A Schechter
Applications accepted all year round

Funding Type

PhD Type

The development of a low-cost, high-performance fuel cell is hindered by the lack of an active and electrocatalysts at the anode and cathode.
  Early-Stage Researcher in European Industrial Doctorate project MOCCA - Multiscale optical frequency
  Prof S Turitsyn
Application Deadline: 22 September 2019

Funding Type

PhD Type

prestigious three year postgraduate position as Early Stage Researcher (ESR) within the European Industrial Doctorate project MOCCA.
  Computation-led materials design for heterogeneous catalytic applications
  Dr A Logsdail
Applications accepted all year round

Funding Type

PhD Type

Computation-led materials design for heterogeneous catalytic applications. PhD Supervisor. Dr. Andrew J. Logsdail http://www.cardiff.ac.uk/people/view/481607-logsdail-andrew.
  Computer simulation of metal-amyloid interaction and its role in plaque formation
  Dr J Platts
Applications accepted all year round

Funding Type

PhD Type

Alzheimer’s disease is one of the greatest healthcare challenges facing 21st century society. AD is associated with formation of fibrils and plaques in brain tissue that impair proper functioning of neurons.
  Computer Simulation of Crystallization
  Prof J Gale
Application Deadline: 31 December 2019

Funding Type

PhD Type

This PhD forms part of a major research project to understand and develop predictive models for crystallization processes relevant to both fundamental and applied fields of research from biomineralization through to industrial scale-inhibition.
  Decoding the Language of Nature: It is time for Artificial Intelligence to predict the function of natural products based on structure
  Prof R Quinn, Dr M Liu, Dr CW Wang
Applications accepted all year round

Funding Type

PhD Type

The profound and specific biological activity of natural products coupled with their immediately recognizable structures suggests a code within these structures that we are not as yet aware of.
  Computational Materials Design
  Prof W Wenzel
Applications accepted all year round

Funding Type

PhD Type

We are seeking a Ph.D. student for the development of multiscale simulation methods to work in the recently funded excellence cluster at KIT.
  Tailored Scale-Bridging Approaches to Computational Nanoscience (DFG RTG 2450)
  Prof M Elstner, Mrs S Holthoff
Application Deadline: 31 October 2019

Funding Type

PhD Type

The newly founded graduate school ‘Tailored Scale-Bridging Approaches to Computational Nanoscience’ (DFG RTG 2450) addresses the development and application of multi-scale approaches to the scientific challenges of friction, materials aging, material design and biological function.
  Hybrid Catalytic Systems for Sustainable Chemical Processing
  Dr x Wang
Application Deadline: 25 September 2019

Funding Type

PhD Type

Catalysis plays a critical role in modern society, where 90% of all chemical processes involve heterogeneous catalysts. Nevertheless, heterogeneous and biological catalysis is still considered as one of the top 24 challenges in chemistry when asking “what’s next” in 2015 [1].
  Statistical and machine learning methods for risk prediction of cardiovascular diseases from complex longitudinal data
  Dr G Czanner, Dr I Olier, Prof P Lisboa, Prof G Lip
Applications accepted all year round

Funding Type

PhD Type

Project description. Risk prediction models are used in clinical decision making and are used to help patients make an informed choice about their treatment.
  Fractal structures in multidimensional chemical reaction dynamics
  Dr T Bartsch
Application Deadline: 31 March 2020

Funding Type

PhD Type

In many chemical reactions the reaction rate is determined by the crossing of an energy barrier. In order to predict whether a reaction will occur, one must understand the dynamics of the crossing in as much detail as possible.
  Emerging application of gas plasma technologies
  Dr F Iza
Applications accepted all year round

Funding Type

PhD Type

Gas plasmas generate reactive environments at low temperature that can trigger chemical and bio-chemical processes that are hard to initiate by other means.
  Protein sensitivity of membrane curvature
  Prof R Vácha
Application Deadline: 31 October 2019

Funding Type

PhD Type

The control of biological membrane shape and composition is vital to eukaryotic life. The shape is so specific that it allows us to recognize various organelles in the cell.
  Computational Modelling of Conformity in Social Systems
  Dr C Kopp
Applications accepted all year round

Funding Type

PhD Type

Computational simulations are now widely employed to study the behaviour of social systems, examples being market behaviours, and social media population behaviours.
  Computational modelling of protein dynamics in heart disease
  Dr A Fornili
Applications accepted all year round

Funding Type

PhD Type

Applications are invited from self-funded candidates interested in completing a PhD starting in October 2019 in the group of Dr Arianna Fornili (https://afornililab.wordpress.com) in the School of Biological and Chemical Sciences at Queen Mary University of London.
  Rational design of selective modulators of skeletal myosin
  Dr A Fornili, Dr J Ochala
Application Deadline: 14 October 2019

Funding Type

PhD Type

Applications are invited for a PhD studentship funded by Muscular Dystrophy UK (MDUK) starting January 2020 in Dr. Arianna Fornili’s group at Queen Mary University of London and Dr.
  The contradictory functions of carotenoid-based light-harvesters: Understanding energy harvesting and dissipation in the Fucoxanthin-Chlorophyll Protein (FCP)
  Dr C Duffy
Applications accepted all year round

Funding Type

PhD Type

The School of Biological and Chemical Sciences at Queen Mary is one of the UK’s elite research centres, according to the 2014 Research Excellence Framework (REF).
  Understanding the effect of aggregation in light-emitting organic crystals
  Dr R Crespo-Otero, Dr D Di Tommaso
Application Deadline: 30 September 2019

Funding Type

PhD Type

A PhD position is available to start in January/February 2020 at Queen Mary University of London (QMUL) in the Crespo-Otero group (https://crespootero.wordpress.com), to work on the project “Understanding the effect of aggregation in light-emitting organic crystals”.
  Optoelectronics Gas Sensors
  Dr H Shakeel
Application Deadline: 5 October 2019

Funding Type

PhD Type

Project Description. Silicon photonics is a rapidly growing industry, potentially reaching an annual value of over a billion dollars in the coming decade.
  Reconfigurable 2D Meta-materials Design
  Dr H Shakeel
Application Deadline: 5 October 2019

Funding Type

PhD Type

Silicon photonics is a rapidly growing industry, potentially reaching an annual value of over a billion dollars in the coming decade.
  Molecular interactions in solution for multi-component crystallisation
  Dr K Edkins, Dr J Holbrey
Applications accepted all year round

Funding Type

PhD Type

Crystallisation is probably one of the most important unit operations in pharmaceutical industry for purification, as well as the generation of materials appropriate for formulation and application to the patient.
  Enhancing Adoption of 3D Printing in Medical Technology Industry through Data Driven Decision Making
  Dr S Tavassoli, Assoc Prof B Abbasi
Applications accepted all year round

Funding Type

PhD Type

The project investigates the adoption of disruptive technologies by focusing on the case of 3D Printing (3DP) in the Medical Technology (MedTech) industry.
  Reversing the Decline of Innovation in Australian Manufacturing and Services
  Dr S Tavassoli, Prof AL Mention
Applications accepted all year round

Funding Type

PhD Type

The aim of the project is to investigate the pattern of Australian firms’ innovation, in terms of technological (product and process) as well as non-technological (marketing and organisational) innovations.
  Novel ways to model complex flows
  Research Group: Multiscale Modelling
  Prof A Masters
Applications accepted all year round

Funding Type

PhD Type

While the equations governing the flow of Newtonian liquids like water or petrol are well-understood and excellent numerical methods exist to make accurate predictions of how such liquids will behave, the situation regarding complex fluids, such as blood, paint, shampoos, etc, is considerably less well understood.
  Combined modulation excitation neutron and X-ray methods to understand catalytic systems
  Prof C Hardacre
Applications accepted all year round

Funding Type

PhD Type

A longstanding challenge in liquid phase chemical science, is understanding the evolution of atomic and molecular structure of catalytically active sites during chemical reaction processes.
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