Excited-State Dynamics With Qm/Mm Based On Dipole-Induced Polarizable Forcefields

Organisation/Company Aix Marseille Université/CNRS Department Chemistry Research Field Chemistry » Computational chemistry Researcher Profile Recognised Researcher (R2) Positions Postdoc Positions Country France Application Deadline 30 Nov 2024 - 12:00 (Europe/Paris) Type of Contract Temporary Job Status Full-time Offer Starting Date 4 Mar 2025 Is the job funded through the EU Research Framework Programme? Not funded by a EU programme Reference Number ANR-22-CE29-0014 Is the Job related to staff position within a Research Infrastructure? No
Offer Description The project aims to develop a new and efficient methodology to describe non-adiabatic dynamics in the excited states in solution by employing QM/MM with polarizable forcefields. An extension to the excited states of our ESPF QM/MM approach based on direct reaction field and dipole-induced polarizable forcefields will be done during the project. This will require the development and implementation of the analytic gradients of the energy for DFT and TDDFT methods. The candidate will be involved in the development, implementation, and testing of a new method for treating excited states with polarizable forcefields. The candidate is expected also to apply this methodology to the study of photoactive proteins using non-adiabatic dynamics, as well as communicating the obtained results in the form of publications and international conferences.

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