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Computational Chemistry PhD Projects, Programs & Scholarships

We have 89 Computational Chemistry PhD Projects, Programs & Scholarships



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We have 89 Computational Chemistry PhD Projects, Programs & Scholarships

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Atmospheric chemistry of new green solvents

Background. Solvents make up the bulk of waste from the chemical industry yet little attention is paid to the environmental impact of these volatile organic compounds (VOC) once released to the atmosphere {1-2}. Read more

Computational Design of Multimodal Nanoparticle Components

  Research Group: Chemistry and Biosciences
The aim of this PhD project is to use computational methods to study conjugated polymers, conjugated polyelectrolytes (CP/CPEs) and aggregation induced emission (AIE) fluorogens for medical applications which, when in an experimental setting, should be able to simultaneously demonstrate capabilities of fluorescence imaging, photoacoustic (PA) imaging and photothermal (PT) therapy. Read more

CRISPR-activation to prevent genetic eye disease

Mutations causing a lack of sufficient protein activity resulting from haploinsufficiency or hypomorphic alleles are the cause of most inherited retinal dystrophies (IRDs). Read more

Modelling the effect of the electric double layer on electron transfer kinetics

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. Read more

Simulation-led investigation and engineering of enzymes involved in abyssomicin antibiotic biosynthesis

Enzymes are remarkable biocatalysts that allow rapid, selective and efficient catalysis under mild conditions. Biotechnology exploits the outstanding rate-enhancing properties of these natural biocatalysts to manufacture high added-value products. Read more

Warwick Centre for Doctoral Training in Analytical Science

We invite applications from recent graduates with a strong first degree in any related discipline, including Chemistry, Engineering, Life Sciences, Mathematics, Pharmacy, Physics and Statistics. Read more

Polarised neutron spectroscopy of energy materials

Scientific aims. Neutron spectroscopy can provide deep insight into the physics underpinning technologically relevant phenomena. The spin, energies and wavelengths of thermal neutrons make them ideal for the study of heat carrying quasiparticles, diffusing ions and spin waves. Read more

International PhD Program in Molecular Life Sciences

The Vienna BioCenter is a leading life science location in Europe. a thriving campus that combines basic research, universities and biotech companies. Read more

Computational Modeling on Catalytic CO2 Conversion

Ye Research Group ( focuses on the study and design of multifunctional materials, especially efficient catalysts for reactions, such as hydrogenation, oxidation, C-C bond formation for energy conversion and storage. Read more

Materials design and machine learning applied to heterogeneous catalysis

Materials design and machine learning applied to heterogeneous catalysis. PhD Supervisor. Dr. Andrew J. Logsdail Read more

Molecular simulation of adsorbents for air separation

Efficient production of oxygen from air is key in many technologies. In this project we aim to explore the potential of novel adsorbents for air separation where different regeneration approaches are considered. Read more

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