Imperial College London Featured PhD Programmes
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Computational Chemistry PhD Projects, Programs & Scholarships

We have 171 Computational Chemistry PhD Projects, Programs & Scholarships

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Showing 91 to 120 of 171
  Ultrafast dynamics of isolated chromophores (BULLJU20SF)
  Dr J Bull
Application Deadline: 31 May 2020

Funding Type

PhD Type

A motivated and enthusiastic student is sought for a PhD in Physical Chemistry/Chemical Physics that will apply ultrafast lasers to understand excited dynamics in molecules of biological and technological importance.
  Understanding Movement and Mechanism in Molecuar Machines (MACMILLANF2U20SF)
  Dr F MacMillan
Application Deadline: 31 May 2020

Funding Type

PhD Type

We study the architecture and functional dynamics of membrane proteins, especially many medically relevant membrane transport systems.
  Utilising multi-colour pulses to investigate electronic and vibrational coherences in light-harvesting systems: A theoretical framework (JONESGU20SF)
  Dr G Jones, Prof S Meech
Application Deadline: 31 May 2020

Funding Type

PhD Type

Two-dimensional optical spectroscopy is a powerful technique for investigating condensed phase quantum processes in chemistry and chemical physics, including resonance energy transfer, electron transfer and solvation dynamics.
  Computer simulations of surfactant self-assembly, adsorption, and friction in oil-based lubricants
  Prof P Camp
Applications accepted all year round

Funding Type

PhD Type

Academic Supervisor. Professor Philip J. Camp, School of Chemistry, University of Edinburgh. Industrial Supervisor. Dr Beatrice N.
  Examining the Molecular Basis of Friction and Viscosity
  Prof S L Cockroft
Applications accepted all year round

Funding Type

PhD Type

This proposal seeks to examine the physicochemical molecular-level origin of macroscopic viscosity and friction. Background. Viscosity and friction influence the operation of all macroscopic mechanical devices, from the smallest electric motors, to motor engines and the giant turbines found within generators.
  New Methods to Measure Chemical Dynamics at XFELs
  Dr A Kirrander
Applications accepted all year round

Funding Type

PhD Type

Reference Number. PhD19KIR1 (Please include this in your application). X-ray Free-Electron Lasers (XFELs) enable completely new types of measurements capable of characterising chemical dynamics and light-induced processes in unprecedented detail.
  Raman and Fluorescence Signals for Clinical Optical Imaging
  Dr R.K Henderson, Dr N Finlayson
Application Deadline: 30 May 2020

Funding Type

PhD Type

The EPSRC IRC Proteus (Proteus) - Multiplexed ’Touch and Tell’ Optical Molecular Sensing and Imaging - Lifetime and Beyond” is an Interdisciplinary Research Collaboration between the Universities of Edinburgh, Bath, Heriot Watt, Durham and Dundee.
  PhD in Engineering: Defect Simulations and Material Growth of III-V Nanostructures – European Industrial Doctorate (DESIGN-EID)
  Dr V P Georgiev
Application Deadline: 31 May 2020

Funding Type

PhD Type

Project Information.
  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.
  Teaching a machine to move atoms
  Research Group: Molecular and Nanoscale Phsyics
  Dr A Sweetman
Applications accepted all year round

Funding Type

PhD Type

It is now routine in world leading laboratories to perform experiments where single atoms can be placed with atomic precision. These experiments are performed using scanning probe microscopes, and allow us to study the electrical and chemical properties of matter with sub-molecular, and even “sub-atomic” precision.
  Advanced Mathematical Optimisation in Materials Chemistry
  Dr M Dyer, Dr V Gusev
Application Deadline: 30 April 2020

Funding Type

PhD Type

Project. The global optimisation of properties such as energy as a function of atomic positions is prevalent in materials chemistry.
  Application of artificial intelligence to analysis of chemical and structural data
  Dr S Chong, Dr L Chen
Applications accepted all year round

Funding Type

PhD Type

Please note that this project will remain open until a successful candidate is found. The analysis of structural characterisation data is a time-consuming stage in the development of new functional materials.
  Computational Studies of Novel Cathode Materials for Li Ion Batteries
  Dr M Dyer
Application Deadline: 30 April 2020

Funding Type

PhD Type

With the growing use of portable electronics and the environmental drive to electrification of transport, the search for lithium ion batteries with improved performance is an exciting and topical area of research.
  Discovery of transparent conductors for sustainable buildings using Deep Learning (Reference NSGML2020PS)
  Prof M J Rosseinsky, Prof J Y Goulermas, Dr M Gaultois, Dr V Gusev
Application Deadline: 31 July 2020

Funding Type

PhD Type

Transparent conductors are essential for the sustainable future of advanced societies as they are key to the reduction of the energy demand in buildings, and also as transparent electrodes in solar energy conversion.
  A rigorous identification of all metastable polymorphs for better and safer drugs
  Dr V Kurlin, Dr A Pulido
Application Deadline: 12 April 2020

Funding Type

PhD Type

The aim is to develop new geometric methods for quantifying a similarity between crystal structures to substantially speed-up the Crystal Structure Prediction in Materials Science.
  Discovery of transparent conductors for sustainable buildings using Machine Learning and Advanced Data Analytics (Reference NSGML2020CS)
  Prof J Y Goulermas, Prof M J Rosseinsky, Dr M Gaultois, Dr V Gusev
Application Deadline: 31 July 2020

Funding Type

PhD Type

Transparent conductors are essential for the sustainable future of advanced societies as they are key to the reduction of the energy demand in buildings, and also as transparent electrodes in solar energy conversion.
  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 aiming to identifying the relationship between genomic variation, Brain structure and functional connectivity.
  Dr S jacquemont
Applications accepted all year round

Funding Type

PhD Type

The laboratory of Sébastien Jacquemont is working with several international consortia on projects mapping the relationship between genomic variants, cognition, behavior, brain structure and functional connectivity.
  Optimizing drug schedules using control theory
  Dr F Sorrentino
Applications accepted all year round

Funding Type

PhD Type

Seeking a Ph.D. candidate to work on control of a cellular process known as autophagy. The effects of molecularly targeted drug perturbations on cellular activities and fates are difficult to predict using intuition alone because of the complex behaviors of cellular regulatory networks.
  Minimal Peptide Scaffolds for Modelling and Catalysis
  Dr N Mitchell, Dr A Croft
Applications accepted all year round

Funding Type

PhD Type

Iron-sulfur clusters are ubiquitous cofactors in nature; present in a variety of metalloproteins, these clusters mediate a broad variety of essential biological processes, including electron transfer, reaction catalysis (hydrogenase, nitrogenase, etc.), oxygen-sensing and the regulation of gene expression.
  Graduate Studentship in Quantum Computing/Theoretical Chemistry
  Prof D Tew
Application Deadline: 30 April 2020

Funding Type

PhD Type

Ref. DPT/QCS/2020. Applications are invited for a DPhil studentship in Quantum Computing/Theoretical Chemistry available from October 2020, to work with Professor David Tew in the Physical & Theoretical Chemistry Laboratory, Oxford, UK.
  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.
  Computational design of metal-organic framework photocatalysts for solar fuel synthesis
  Dr R Grau-Crespo
Applications accepted all year round

Funding Type

PhD Type

"Metal-organic frameworks (MOFs) are porous crystalline materials consisting of metal atoms or clusters connected by organic linkers.
  Computational modelling of intrinsically disordered proteins
  Dr D Nutt
Applications accepted all year round

Funding Type

PhD Type

"Not all proteins fold into well-defined structures. These intrinsically-disordered proteins (IDPs) perform a wide variety of roles and functions within living organisms, for which their disorder is key, from binding to biomineral surfaces for controlling growth and morphology, to protecting plants against drought.
  Electronic Structures of Substituted Osmanaphthalynes and Related Metallacycles in Donor-Bridge-Acceptor Systems
  Prof F Hartl
Applications accepted all year round

Funding Type

PhD Type

Chemistry of transition metal-containing aromatics has attracted considerable attention both experimentally and theoretically.
  Studying phase transitions by computer simulation techniques
  Dr L Bartok-Partay
Applications accepted all year round

Funding Type

PhD Type

Computer simulation on the atomistic level became a powerful tool in modern chemistry in the past decades. Computational techniques are widely used to augment experiments and make initial predictions, thus saving time and money by reducing the amount of experimental work.
  Computational Biophysics and Bioinformatics on Novel Psychoactive Substances and their effect on the Dopamine System
  Dr MS Sahai, Prof J Opacka-Juffry
Applications accepted all year round

Funding Type

PhD Type

Voted best modern university in London (Complete University Guide 2015) and the most research-intensive modern university in the UK (Times Higher Education Funding Council for England), Roehampton is committed to fostering an environment that places an emphasis on both teaching and research excellence.
  Computational Astrochemistry/Algorithm development for Quantum Dynamics Calculations
  Prof AJHM Meijer
Applications accepted all year round

Funding Type

PhD Type

Quantum Dynamics calculations are significantly harder than standard electronic structure calculations due to the exponential scaling with respect to basis set size.
  Computational Modelling of Charge-Transfer Interfaces for Perovskite Solar Cells
  Dr N Martsinovich
Applications accepted all year round

Funding Type

PhD Type

Solar cells have the potential to provide us with renewable energy and to help us avoid environmental problems associated with fossil fuels.
  Computational photochemistry/Vibrational control in transition metal complexes
  Prof AJHM Meijer
Applications accepted all year round

Funding Type

PhD Type

Controlling the outcome of chemical reactions is arguably one of the holy grails of chemical physics. Recent experiments1 have shown that it is possible to direct a photophysical process using infrared light, taking a step towards achieving this goal.
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