Fully funded MSCA PhD position available in the groups of Jean-Philip Piquemal, Louis Lagardère and Alston Misquitta.

State-of-the-art: Molecular interactions are often strongly many-body in nature and of these many-body interactions, many-body polarization is often the most important, particularly in strongly polar systems like water. Explicit methods to include many-body polarization use point polarizabilities or Drude oscillators, both of which can capture the effects of classical polarization. These models have been shown to work very well for small molecular systems and have been used to predict the properties of molecular crystals, liquid water, water clusters, and also in larger bio-molecular simulations through semi-empirical parameterizations used in force-fields like AMOEBA.

Research goals: However, these many-body polarization models contain unknown parameters that need to be determined using ab initio data or experimental observables. Also, they do not take explicit account of a quantum contribution to the polarization: the charge-transfer or charge-delocalization energy.  In this project we seek to develop a framework to solve these problems, and we will implement the models in Tinker-HP, a molecular dynamics code that will be used as the vehicle for validation of the models. This will enable complete assessment of the models and also make them directly usable by the entire Tinker-HP simulation community.

For project details and also details of the recruitment process go to the PHYMOL webpage (https://phymol.eu/). Project is 36 months in duration. 

How to apply?

 The application process is described on our Recruitment page (https://phymol.eu/recruitment.php)
    We are accepting applications immediately for a new recruitment cycle. We expect to make offers before 1st September 2023.

Contacts
    In case of any inquiries about open positions and recruitment, please contact us via this email: [email protected] Further information about PHYMOL, our scientific goals, and all participants can be found on our website: https://phymol.eu/

Co-ordinator: Prof Piotr Żuchowski [email protected]

Project Manager: Ms Agata Wiśniewska [email protected]

Skills/Qualifications
    International applicants with a strong interest in the scientific goals of PHYMOL.
    Applicants should hold a MSc or equivalent degree in the field of physics, chemistry, or chemical engineering. 
    Experience & keen interest in programming (Python/C++/Fortran) is essential.

Specific Requirements

For more specific requirements please go to websites of DC projects  http://phymol.eu/research.php

Languages ENGLISH

Benefits
    Cutting-edge science in international collaboration in the UK/EU/US.
    Generous remittance:
         1) Living allowance of €3,400 (country correction coefficient applies),
         2) Mobility allowance of €600,
         3) Family allowance (€660), if applicable. Employer costs and other deductions depend on the recruiting organisation.

Eligibility criteria
    MSCA Mobility Rule: Researchers must not have resided or carried out their main activity (work, studies, etc.) in the country of the host organisation for more than 12 months in the 3 years immediately before the recruitment date. Exceptions apply. This rule may mean that you cannot apply for some projects.
    Further eligibility requirements and the selection process are described on our recruitment page.
    No PhD degree