European Molecular Biology Laboratory (Heidelberg) Featured PhD Programmes
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Computational Chemistry (career) PhD Projects, Programs & Scholarships

We have 33 Computational Chemistry (career) PhD Projects, Programs & Scholarships

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  PhD Opportunities in Fusion. Training the next generation of fusion scientists….

Funding Type

PhD Type

Training the next generation of fusion scientists…. Fusion has the potential to meet our energy needs in a sustainable way, with minimum impact on the environment.
  PhD Opportunities in Fusion. Training the next generation of fusion scientists….

Funding Type

PhD Type

Training the next generation of fusion scientists…. Fusion has the potential to meet our energy needs in a sustainable way, with minimum impact on the environment.
  PhD Opportunities in Fusion. Training the next generation of fusion scientists….

Funding Type

PhD Type

Training the next generation of fusion scientists…. Fusion has the potential to meet our energy needs in a sustainable way, with minimum impact on the environment.
  PhD Opportunities in Fusion. Training the next generation of fusion scientists….

Funding Type

PhD Type

Training the next generation of fusion scientists…. Fusion has the potential to meet our energy needs in a sustainable way, with minimum impact on the environment.
  Atomic/Molecular insights into the formation of valuable products from waste biomass
  Dr X Zhang
Applications accepted all year round

Funding Type

PhD Type

Lignocellulosic biomass is a green alternative fossil resource to produce fuels (e.g. transport fuel, aviation fuel) and value-added products (e.g.
  System design on co-production of transport fuel and value-added chemicals from waste biomass
  Dr X Zhang
Applications accepted all year round

Funding Type

PhD Type

There is a national and global imperative to reduce reliance upon fossil fuels and, at the same time, to improve the efficiency of natural and renewable resource utilisation.
  PhD Opportunities in Fusion. Training the next generation of fusion scientists….

Funding Type

PhD Type

Training the next generation of fusion scientists…. Fusion has the potential to meet our energy needs in a sustainable way, with minimum impact on the environment.
  International PhD Programme in Molecular Life Sciences

Funding Type

PhD Type

 The Vienna Biocenter (VBC) PhD Programme in Life Sciences has been running since 1993, providing students from all over the world with excellent training.
  3D Print and Additive Manufacturing of Wax and Plastic Injection Moulds.
  Dr E Sabet
Applications accepted all year round

Funding Type

PhD Type

This project offers a chance to work on a truly disruptive and innovative research project in the high-tech and high-value manufacturing, with very high potential impact in aerospace and energy sectors.
  Simulation Modelling of Distortion and Shrinkage in Stereolithography 3D Printing.
  Dr E Sabet
Applications accepted all year round

Funding Type

PhD Type

This project offers a chance to work on a truly disruptive and innovative research project in the high-tech and high-value manufacturing, with very high potential impact in aerospace and energy sectors.
  NUAcT PhD Studentship in Energy Materials – Atomistic Modelling of Ion Transport and Interfaces in Solid Electrolytes for Solid-State Batteries
  Dr J Dawson
Application Deadline: 1 May 2020

Funding Type

PhD Type

Number of awards. 1. Start date and duration. October 2020 for 3 years. Application closing date. 1 May 2020. Overview. The quest for improved energy storage is currently one of the most important scientific challenges.
  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).
  Developing an in silico model of the cutaneous lipidome
  Prof A Nicolaou, Prof R Breitling, Prof T Hussell
Application Deadline: 6 March 2020

Funding Type

PhD Type

Bioactive lipids are key signalling molecules regulating skin health and contributing to the structure and function of the epidermal barrier.
  EPSRC Centre for Doctoral Training in Chemical Synthesis (TECS)

Funding Type

PhD Type

Our PhD programme combines world-leading research in chemical synthesis with state-of-the-art training in technology and automation to best prepare you for a career in modern synthetic chemistry.
  PhD inChemistry - Protein structural mimics through chemical ligation
  Dr D Thomson
Application Deadline: 1 July 2020

Funding Type

PhD Type

This project targets the interface between chemistry and biology. Chemistry has provided many reactions that can be used to join complex molecules together, these ‘ligation’ reactions are useful, but often leave behind chemical functionality that serves no purpose other than to connect fragments together.
  Computational design of bio-inspired silica materials for carbon capture
  Dr M Jorge
Applications accepted all year round

Funding Type

PhD Type

Materials that are porous at the nanoscale are used in a wide variety of applications, like gas separation, carbon capture, catalysis and drug delivery.
  Design of functional chitosan films: antimicrobial applications
  Dr P Mulheran, Dr V A Ferro
Applications accepted all year round

Funding Type

PhD Type

Chitosan is a biodegradable polymer obtained from natural, abundant and renewable sources. Chitosan has been the focus of much research into its applications as an antimicrobial.
  Designing colloidal films and membranes with complex interactions
  Dr M Haw
Applications accepted all year round

Funding Type

PhD Type

Porous films and membranes are important for applications such as adsorbing, separating and storing gases, cleaning water and soils, sensor devices and many others.
  Developing a multiscale description of complex fluids from the molecular to the continuum scales
  Dr L Lue, Dr D Kivotides
Applications accepted all year round

Funding Type

PhD Type

Engineers have traditionally used continuum equations to model processes, such as the Navier-Stokes equation for fluid flow. These methods require constitutive relations that encode the properties of the fluid; these are typically determined empirically and have limited predictive capabilities.
  Direct numerical simulation of polymeric-fluid flows
  Dr D Kivotides, Dr P Grassia
Applications accepted all year round

Funding Type

PhD Type

Polymers and turbulence are two of the most difficult problems in statistical physics. In the past, the study of polymeric liquids was divided in two categories.
  Inhibiting amyloid development using natural compounds: a molecular dynamics study
  Dr P Mulheran, Dr V A Ferro
Applications accepted all year round

Funding Type

PhD Type

Amyloid fibrils are highly ordered protein aggregates associated with many neurodegenerative diseases such as Alzheimer’s. Flavanoids, which are polyphenols such as curcumin present in the human diet, have been shown to inhibit fibril formation in tau protein which is abundant in neurons.
  Modelling the effect of the electric double layer on electron transfer kinetics
  Dr L Lue
Applications accepted all year round

Funding Type

PhD Type

Electron transfer between molecules in solution and a surface (e.g., a metallic electrode or semiconducting substrate) occurs in a wide variety of important areas, including catalysis, corrosion, electrodeposition, photochemistry, etc.
  Novel approach to control pharmaceutical crystallisation using heterogeneous nucleation
  Dr K Johnston, Prof J Sefcik
Applications accepted all year round

Funding Type

PhD Type

Crystallisation is widely used for purification of commodity and speciality chemicals and pharmaceuticals and for making advanced materials for catalysis, separations and sensing applications.
  Predicting drug solubility in different solvents using molecular simulation and machine learning
  Dr M Jorge, Dr C Price
Applications accepted all year round

Funding Type

PhD Type

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].
  Sustainable paper making using foam
  Dr P Grassia, Dr L Lue
Applications accepted all year round

Funding Type

PhD Type

Despite the advent of 21st century electronic communications, paper remains one of the most widely utilised materials in the world.
  Evolutionary paleoproteomics and human origins
  Dr P Skoglund
Application Deadline: 17 March 2020

Funding Type

PhD Type

This 4-year PhD studentship is offered in Dr Pontus Skoglund’s Group based at the Francis Crick Institute (the Crick). Ancient genome sequencing has revolutionized our understanding of the evolutionary history of modern humans and close relatives such as Neandertals (Skoglund and Mathieson 2018).
  Crystal structure prediction based NMR crystallography
  Dr G Day
Applications accepted all year round

Funding Type

PhD Type

Project description. A fully funded 4 year PhD studentship is available in computational materials chemistry at the University of Southampton.
  Identification of Synthesisable Predicted Crystal Structures for Functional Materials Discovery
  Dr G Day
Application Deadline: 21 February 2020

Funding Type

PhD Type

Supervisor. Prof. Graeme Day. Project description. Materials impact most aspects of our lives, including healthcare, energy production, data storage and pollution control.
  PhD Studentship – Predicting Skin Interactions and Permeation of Chemical Agents using Computational Modelling
  Prof J W Essex
Applications accepted all year round

Funding Type

PhD Type

Co-Supervisor. Dr Thomas J Piggot (Dstl). The skin is the outermost barrier for most of the human body. The majority of chemicals that come into contact with the body will initially do so through an interaction with the skin.
  Quantum simulations for the catalysts of the future
  Prof C K Skylaris
Application Deadline: 31 August 2020

Funding Type

PhD Type

Supervisor. Chris-Kriton Skylaris (90%). Co-supervisor Peter Wells (10%). Project description. Catalysis in a multibillion dollar industry, at the core of many modern environmentally friendly technologies such as fuel cells, car catalysts and production of commodity chemicals under environmentally benign conditions.
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