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StanDUP

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Static and Dynamic aproaches: A Unified Framework for Predicting Quantum Yields...

Static and Dynamic aproaches: A Unified Framework for Predicting Quantum Yields of Excited State Processes Light is at the heart of many critical processes, from photon-to-energy conversion to photosynthesis. Common among those fields is that, upon excitation, a molecule has to release energy to return to the ground state. However, dec... ver más

31/07/2026

KU Leuven

176K€

Presupuesto del proyecto: 176K€

Líder del proyecto

KATHOLIEKE UNIVERSITEIT LEUVEN No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Ver 2 Participantes

Financiación concedida El organismo HORIZON EUROPE notifico la concesión del proyecto el día 2024-03-13

Línea de financiación objetivo El proyecto se financió a través de la siguiente ayuda:

HORIZON-MSCA-2023-PF-01-01: MSCA Postdoctoral Fellowships 2023

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2 Participantes

KU Leuven

175.92K€ | Lider

LOUGHBOROUGH UNIVERSITY

N.D. | Participante

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Duración del proyecto: 28 meses Fecha Inicio: 2024-03-13
Fecha Fin: 2026-07-31

Líder del proyecto

KATHOLIEKE UNIVERSITEIT LEUVEN

TRL 4-5

Presupuesto del proyecto 176K€

Descripción del proyecto Light is at the heart of many critical processes, from photon-to-energy conversion to photosynthesis. Common among those fields is that, upon excitation, a molecule has to release energy to return to the ground state. However, deciphering how molecules release this energy is a complex puzzle involving navigating a maze of all the possible deactivation pathways. As more excited states and photoproducts are involved, this puzzle becomes more intricate. All these pathways compete, and the excited-state decay rates dictate the entire photochemistry of the system. To advance light-related applications, we must unravel and map these possibilities. For the same system, we could have thermally and non-thermally equilibrated processes taking place, as well as competing processes spawning from a few femtoseconds up to seconds, thus encompassing this entire spectrum of processes remains a formidable challenge in computational chemistry, demanding radically different approaches: the static and dynamic approaches. In this project, I face this challenge by combining diverse strategies for computing decay rate constants in excited states. The overarching objective is constructing a unified framework that seamlessly merges static and dynamic methodologies. This integration will enable predictions of crucial parameters like fluorescence quantum yields and lifetimes. The roadmap to success involves the development of two distinct protocols. In the integrated-based protocol, I will combine excited-state decay rate theories and nonadiabatic dynamics to accurately compute individual decay rate constants. In the independent-based protocol, I will explore the independent utilization of static and dynamic approaches to compute rates independently, subsequently synthesizing these data to understand photochemical behavior. This proposal is poised to revolutionize our comprehension of photochemical processes, transcending the boundaries of current state-of-the-art methodologies.

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