Day-to-Day Responsibilities
Build mathematical models of molecules using quantum mechanical methods such as density functional theory (DFT) and wavefunction methods.
Run and check simulations on high-performance computers, adjusting settings until the results are reliable.
Predict properties such as molecular structure, reaction energies, spectra and binding strength for drug or materials candidates.
Compare computed results with experimental data from spectroscopy or lab colleagues, and explain any differences.
Write code or scripts, often in Python, to automate calculations and analyse large sets of results.
Write reports, papers and presentations for research teams and, sometimes, for funding bodies.
Keep up with new methods and software, and guide junior students or interns.
