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Unravelling the molecular mechanisms of quantum coherence preservation in biological systems.

Project DFT-COH
Research Area Bio Sciences
Principal Investigator(s) Dr. Aurélien de la Lande
  • Université Paris-Sud 11 - CNRS, Laboratoire de Chimie Physique, Orsay, France
  • Institute of Organic Chemistry and Biochemistry, Prague, Czech Republic


The preservation of coherences between entangled quantum states is a major issue in Quantum Informatics, Material Sciences and Chemistry. When chemical systems are concerned one has to consider a quantum system, composed of electrons, embedded in a classical bath of atomic nuclei. When quantum-classical couplings are neglected the above separation stems at the root of the Born-Oppenheimer approximation, a widely accepted paradigm in chemistry. On the other hand, non Born-Oppenheimer reactions such as Spin Crossing reactions (SCR), Long Range Electron Transfers (LRET) or Exciton Energy Transfers (EET) represent important classes of chemical processes for which the explicit coupling between the quantum and the classical systems need to be taken into account (open quantum systems). This is a question of fundamental interest that certainly hasn’t received enough attention in the past, as testified by, the most recent literature devoted to biological EET. Indeed several systems have been shown to preserve quantum coherences between electronic quantum states for hundreds of femtoseconds at room temperature.
Our project is to better understand the molecular mechanisms that allow such long lived coherences and their impact on chemical observables (such as chemical rate constants). We will resort to state-of-the-art DFT-Born Oppenheimer Molecular Dynamics simulations that we have modified to model such effects. The computational approach will be applied to electron transfer reactions between proteins.

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