Excited-State Dynamics of Molecular Solar Thermal Fuels

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Sustainable energy generation, conversion and storage are among the most challenging goals of this century. DynaMOST is concerned with MOlecular Solar Thermal (MOST) energy storage and release systems that can convert solar energy into chemical energy. Currently, very few MOST organic and organometallic systems are reported in the literature. Few simple yet elegant approaches are applied to improve their storage capacity and applicability. They rely on mostly trial-and-error variations of metals, alkyl chains, and photoactive units. Advance is hampered by the lack of mechanistic studies, particularly molecular-level information after light excitation. The ambitious goal of DynaMOST is to unravel the fundamental working principles of several MOST pushing ab initio dynamics simulations and quantum chemical methods beyond the state-of-the-art. Systems to study include dimeric transition metal complexes and large organic cyclophanes, which have demanding electronic structures and routine methodological techniques cannot be readily applied. Ultimately, DynaMOST is expected to deliver a rationale for designing new and efficient MOST systems. The experienced researcher will transfer knowledge in the transition metal chemistry, reaction mechanisms, and theoretical spectroscopy to the host group, and gain expertise in emerging quantum chemical methods and time-resolved chemical phenomena. A cross-sectoral workshop will increase the researcher's and host's networks. DynaMOST will provide the applicant with the basis to pursue an independent career, a unique and highly competitive research profile, excellent training, an increased scientific network and a comprehensive box of soft but essential skills, such as communication, management, dissemination and public engagement skills.