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Computational Chemistry (computational physics) PhD Projects, Programs & Scholarships

We have 64 Computational Chemistry (computational physics) PhD Projects, Programs & Scholarships

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  Attosecond physical phenomena in molecules irradiated with X-ray free-electron lasers
  Dr V Averbukh
Application Deadline: 1 March 2020

Funding Type

PhD Type

Theoretical/computational PhD studentship is available in the area of attosecond physics with free-electron X-ray lasers, in the group of Dr Vitali Averbukh within the Quantum Optics and Laser Science (QOLS) at the Department of Physics of Imperial College London.
  PhD position in Computational Sciences
  Prof C Alexandrou
Applications accepted all year round

Funding Type

PhD Type

PhD, with possibility of financial aiding at The Cyprus Institute (CyI). Supervisors. Prof. C. Alexandrou (CyI) [email protected]
  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.
  PhD Candidate in Computational (Electro)Catalysis
  Prof M García-Melchor
Applications accepted all year round

Funding Type

PhD Type

Applications from outstanding and highly motivated students are invited for a fully funded 4-year PhD position (€18,000 per annum + academic fees) in the Computational Catalysis and Energy Materials (CCEM) Group led by Dr.
  Physics of cutting and reshaping of cell membranes
  Dr A Saric
Applications accepted all year round

Funding Type

PhD Type

We are looking for highly motivated students to join our interdisciplinary team for an exciting project at the interface of physics, biology, and chemistry.
  Uncertainty in phase diagram simulations with interatomic potentials
  Dr J Kermode
Applications accepted all year round

Funding Type

PhD Type

Atomistic simulations with interatomic potentials are very widely used throughout computational chemistry, physics and materials science.
  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.
  Nanoscale material discovery for thermoelectric energy harvesting and cooling
  Dr H Sadeghi
Applications accepted all year round

Funding Type

PhD Type

This project aims to exploit electronic and vibrational properties of nanoscale materials that are 1000 times smaller than diameter of a human hair to discover new materials for energy harvesting and cooling in consumer electronics such as mobile phones and laptops.
  Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes
  Dr B Morgan
Application Deadline: 26 February 2020

Funding Type

PhD Type

A fully-funded 4-year PhD studentship in theoretical / computational chemistry is available in the Department of Chemistry at the University of Bath.
  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.
  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.
  Atomistic modelling of fracture for irradiated materials
  Dr J Kermode
Applications accepted all year round

Funding Type

PhD Type

Reactor pressure vessel (RPV) steels used in nuclear power plants have very complex behaviour due to the large number of alloying elements.
  Gone in a flash: Femtosecond laser ablation of nanostructured alloys
  Dr P Brommer
Applications accepted all year round

Funding Type

PhD Type

Laser ablation, the removal of material with intense light pulses, is an important subtractive manufacturing technique. Femtosecond (10-15 s) laser pulses can result in superior quality of e.g.
  It’s all in the Structure: Transforming drug design by bringing together molecular simulations and machine learning
  Dr G.C. Sosso
Applications accepted all year round

Funding Type

PhD Type

The solubility of pharmaceutical drugs determines to what extent they can be absorbed. Machine learning algorithms can predict the solubility of novel drugs without the need of actually synthetizing them - thus saving substantial time and money.
  Next generation sampling of organic molecules
  Dr L Bartok-Partay
Applications accepted all year round

Funding Type

PhD Type

Models of simple flexible organic molecules, such as methane or carbon dioxide, have surprisingly rich phase diagrams showing numerous (and sometimes spurious) stable and metastable crystal structures.
  Computer-aided molecular design: improved ligand docking using electronic structure and molecular dynamics simulations
  Dr R A Bryce, Dr N Burton
Applications accepted all year round

Funding Type

PhD Type

In structure-based drug design, computational modelling techniques are frequently used to predict the orientation and affinity with which a ligand binds to its protein receptor.
  PhD Studentship Opportunity in Computational modelling of skin absorption of chemicals
  Dr T Chen, Prof G Lian
Application Deadline: 29 February 2020

Funding Type

PhD Type

Human skin is a complex organ of human body with multilayer tissues and multiple components such as sweat ducts and glands, sebaceous glands and hair follicles.
  Developing a Combined 105Pd NMR and XRD/Neutron Diffraction Approach to Enable the Study of Pd Metal Nanoparticle Systems Used in Industrial Catalytic Processes
  Dr J Hanna
Applications accepted all year round

Funding Type

PhD Type

An ability to clearly relate local (short range) structure to the function of any material is a critical feature for any catalytic system.
  PhD in the computational design of organic materials
  Dr Kim Jelfs
Applications accepted all year round

Funding Type

PhD Type

A 36 month PhD position in computational chemistry is available within the research group of Dr.
  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.
  Unlocking accurate macroscopic predictions: expanding the boundaries of developing atomic interaction models
  Dr L Bartok-Partay
Application Deadline: 31 March 2020

Funding Type

PhD Type

A PhD studentship is available in the research group of Livia Bartok-Partay, with anticipated start date in October 2020.
  iCASE: Formulation Behaviour at Complex Liquid-Solid Interfaces
  Research Group: Multiscale Modelling
  Dr F Siperstein, Dr A Patti
Application Deadline: 28 June 2020

Funding Type

PhD Type

A fully-funded iCASE PhD position in Formulation Behaviour at Complex Liquid-Solid Interfaces is available in the Multiscale Modelling Group at the University of Manchester, working with Dr Flor Siperstein and Dr Alessandro Patti, in collaboration with Dr Breanndán Ó Conchúir from IBM Research UK.
  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 Photochemical Dynamics of Light Driven Processes
  Dr M Paterson
Application Deadline: 28 February 2020

Funding Type

PhD Type

You will use computational and theoretical chemistry approaches to study excited state dynamics. Important photochemistry such as occurring in photodynamic anti-cancer therapies, and photovoltaic devices will be studied.
  Computational study of nonadiabatic and quantum tunnelling effects in reactive hydrogen chemistry on metals
  Dr R J Maurer, Dr S Habershon
Application Deadline: 31 March 2020

Funding Type

PhD Type

A Ph.D studentship is available with the earliest possible start date in March 2020 and the latest start date in October 2020.
  Machine learning in quantum chemistry - using machine learning to improve the results of quantum chemical calculations
  Dr JG Hill
Applications accepted all year round

Funding Type

PhD Type

Machine learning methods have seen a great deal of recent success in a number of technological fields, and these techniques from applied statistics and computer science are poised to change the fields of computational and theoretical quantum chemistry.
  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].
  PhD Studentship Opportunity in Integrated spectroscopic imaging and computational modelling approach for assessing skin penetration
  Dr T Chen
Application Deadline: 29 February 2020

Funding Type

PhD Type

Skin penetration underpins the design, efficacy and risk assessment of many high-value products including topical and transdermal drugs, functional personal care products, amongst others.
  Modelling the self-organisation of metal-organic molecular networks on active substrates.
  Prof N Caffrey
Applications accepted all year round

Funding Type

PhD Type

The goal of this project is to computationally design atomically-thin ‘smart surfaces’ which can change their form or function in response to external stimuli.
  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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