Marie Skłodowska Curie PhD position in Polarization Models in Tinker-HP at Sorbonne Université

There is a fully funded PhD position in the group of Prof Jean-Philip Piquemal and Dr Louis Lagardère from Sorbonne Université. This project will be co-supervised by Dr Alston J. Misquitta at the Department of Physical and Chemical Sciences, Queen Mary University of London.

This position is part of the PHYMOL: Physics, Accuracy and Machine Learning: Towards the next-generation of Molecular Potentials MSCA Doctoral Network. 

The project involves the development of a unified polarization and charge-delocalization models for used in force-fields in the framework of the Tinker-HP molecular dynamics program. This will involved theoretical developments using symmetry-adapted perturbation theory and molecular properties extracted from state-of-the-art methods for atoms-in-a-molecule based on information theory. The aim of this project is to make it possible to accurately model the non-additive effects of many-body polarization and charge-delocalization in a unified manner in simulations of molecular clusters and the condensed phase properties of, for example, liquids, molecular crystals and biomolecular macro-molecules.

PHYMOL is funded under the EU’s Horizon Europe research and innovation programme Marie Sklodowska-Curie Doctoral Networks (2021) call [Grant Agreement no. 101073474] and by the UK Research and Innovation (UKRI) Horizon Europe funding guarantee [Grant Number: EP/X036863/1] totalling approx. 2.6m euros.

Applications are being accepted now and the application process can be found on the PHYMOL website in the Recruitment page. Interested applicants are encouraged to follow these instructions, and also to get directly in touch with Prof Piquemal ([email protected]),  Dr Misquitta ([email protected]) or Dr Lagardère ([email protected]).