진학프로석·박사 채용 접수 플랫폼

A postdoc position (two years) will be available at Aix-Marseille University (amU), Marseille, co-supervised by Prof. Mario Barbatti (ICR, amU/CNRS) and Dr. Josene Toldo (LCH, Lyon1 University). The start date is September or October 2026 (flexible within that window).

This postdoc is part of ChirExCo (“Induced Chirality by Excitonic Coupling on Chiral Surfaces: A Multiscale Computational Approach”), a PEPR LUMA project aiming to understand how chiral surfaces can induce chiroptical responses in adsorbed achiral chromophores, and what role excitonic coupling and dynamics play in that induction (https://www.pepr-luma.fr/projet/chirexco).

Scientific Description:

Experiments have shown that achiral chromophores can exhibit strong circular dichroism and circularly polarized luminescence upon adsorption onto chiral substrates (e.g., helical silica), with an efficiency that depends strongly on molecular packing density. ChirExCo addresses this problem through a multiscale strategy involving several theoretical chemistry approaches, and this postdoc specifically targets the dynamical side: nonadiabatic molecular dynamics (NAMD) of excitonic states in multichromophoric assemblies embedded in chiral environments.

Research Objectives:

The postdoc project focuses on building a robust simulation workflow to study time-dependent evolution of excitonic populations in realistic (or controlled) models of chromophore assemblies near helical silica.

Main objectives include:

• • Develop and integrate a NAMD workflow for multichromophoric systems that uses trajectory surface hopping (TSH) in combination with efficient excited-state electronic structure methods.
• • Implement and validate interfaces between Newton-X (NAMD platform) and key QM/MM components and external codes.
• • Explore low-cost coupling approximations suited for large-scale dynamics and assess their accuracy/robustness in the present context.
• • Address the known limitation of independent-trajectory approaches
• • Apply the workflow first to controlled prototype systems, then to more realistic assemblies generated in the project
• • Connect computed dynamical observables to chiroptical signatures and to the parameters that control induction

Work Environment:

The postdoctoral researcher will be based at the Institut de Chimie Radicalaire (ICR, UMR 7273), amU/CNRS, Marseille, France. Co-supervision includes regular research visits to Lyon to work with Dr. Josene Toldo and interact with the ChirExCo consortium (ENS de Lyon, Rennes, Nantes, Marseille)

The project sits at the interface of:

• • nonadiabatic dynamics and excited-state theory
• • multiscale modelling (QM/MM, fragment strategies, embedding)
• • software development for reproducible computational workflows