Use of molecular modelling tools to simulate supramolecular wires assembled from transition-metal compounds.

Use of molecular modelling tools to simulate supramolecular wires assembled from transition-metal compounds. In this project, the student will learn how to draw molecules and use semiempirical or DFT methods to run calculations and predict properties of the formed supramolecules. Students will learn how to use different computational chemistry packages, like Mopac and Gaussian09, and will be able to publish about 2 papers in international journals after finishing their PhD.

Local: Liverpool John Moores University, Liverpool, UK.

When: Starting in September/2017

Deadline for application: August/2017

Supervisor:
Dr. Rodrigo Albuquerque ([Email Address Removed]) has been working with supramolecular systems for more than 10 years and has published a number of high-impact papers (see www.labsuprachem.com for publications). He has expertise in using molecular modelling tools in general to simulate supramolecular systems and materials in general. Dr. Albuquerque is currently senior lecturer in Physical Chemistry at the PBS School at Liverpool John Moores University.