PhD position in DFT Calculations (theriotical chemistry) UK

The initial focus of the project will be the development of a new set of descriptors suitable for solubility prediction. This will be followed by an evaluation of the method with a training set, a validation set and a test set of experimental data.

Instead of focusing solely on current drug-like compounds, we aim to include diversity of structures at different levels of complexity provide statistical balance and to maximise our coverage in chemical space. Salts and ionic compounds, which have been identified as difficult for prediction and will be addressed through descriptors which account for their high lattice energy.

Student Training:

The student will receive specialised training in computational chemistry and statistics relevant to the project. In addition, the student will benefit from the highly interdisciplinary training and seminar programme of the iPRD, where aspects of synthetic chemistry, process chemistry and chemical engineering are discussed on a monthly basis. The student will meet regularly and share results with the industrial supervisor at AstraZeneca, and spend a minimum of 3 months on placement.

We expect the student will have acquired a unique and highly employable set of skills to join any pharmaceutical or fine chemical company when s/he graduates.

 Job requirements:

You should have, or be awaiting, a first or upper second class degree in Chemistry or Chemical Engineering with strong interest in computational and physical organic chemistry.

Interested applicants please apply

Prof. John Blacker; Dr Bao Nguyen; Dr Natalie Fey; Dr Stefan Auer

Departmet of Chemistry, University of Leeds, UK

This project is co-sponsored by AstraZeneca and the PhD position is currently available for an appropriately qualified student. For more details of active research projects, please visit the Research and Publications sections of our webpage at:;;;

Closing date: Not mentioned


  1. Alsenz, Adv. Drug Deliv. Rev. 2007, 59, 546; 2. M. Ottens, Int. Eng. Chem. Res. 2013, 52, 6039; 3. J. Wang, Comb. Chem. High T. Scr. 2011, 14, 328;