Hola,
¿eres nuevo aquí?

Regístrate gratis y conecta tu empresa con financiación pública, partners y proyectos.

Tengo cuenta

Regístrate

Ver video

ORGhvCAT

Financiado

Cerrado

Computationally driven discovery of organic dyes for photoredox catalysis from p...

Computationally driven discovery of organic dyes for photoredox catalysis from physicochemical principles and mechanistic information Photoredox catalysis has become a quintessential part of organic synthesis and gained wide interest in the chemical industry as a mild and robust synthetic methodology. Acridinium salts are a prominent substitute for transition me... ver más

30/09/2025

KU Leuven

290K€

Presupuesto del proyecto: 290K€

Líder del proyecto

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

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Ver 3 Participantes

Financiación concedida El organismo HORIZON EUROPE notifico la concesión del proyecto el día 2022-05-18

HORIZON-MSCA-2021-PF-01-01: MSCA Postdoctoral Fellowships 2021 ExpectedOutcome:

I+D

Cerrada hace 3 años

0% 100% 100%

Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

3 Participantes

KU Leuven

290.44K€ | Lider

BOARD OF GOVERNORS OF THE CO...

COLORADO STATE UNIVERSITY

N.D. | Participante

Proyectos interesantes

CTQ2010-20714-C02-02

Chemical Engine...

Materials Scien...

73K€ Cerrado

CTQ2010-20714-C02-01

Chemical Engine...

Materials Scien...

265K€ Cerrado

PRE2019-090203

Chemical Engine...

Materials Scien...

98K€ Cerrado

CTQ2015-66954-P

Chemical Engine...

Materials Scien...

338K€ Cerrado

RYC2018-024643-I

Chemical Engine...

Materials Scien...

309K€ Cerrado

PID2020-113661GB-I00

Chemical Engine...

Materials Scien...

145K€ Cerrado

Conecta tu I+D

¿Tienes un proyecto y buscas un partner? Gracias a nuestro motor inteligente podemos recomendarte los mejores socios y ponerte en contacto con ellos. Te lo explicamos en este video

Duración del proyecto: 40 meses Fecha Inicio: 2022-05-18
Fecha Fin: 2025-09-30

Líder del proyecto

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

TRL 4-5

Presupuesto del proyecto 290K€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto Photoredox catalysis has become a quintessential part of organic synthesis and gained wide interest in the chemical industry as a mild and robust synthetic methodology. Acridinium salts are a prominent substitute for transition metal-based photocatalysts (PCs) due to the modularity of the core, which makes them and structurally related dyes an optimal platform for structure-property tuning. However, a limited understanding of how structure influences reactivity prevents rational design, while the synthetically realizable chemical space is far too vast to explore using even high-throughput experimental methods. The objective of the proposed action is to study computationally the elementary mechanistic steps integral to photoredox catalysis to establish how they are each influenced by PC structure. We will develop an automated workflow for high-throughput computational molecular PC construction and analysis, in which known molecular fragments are coupled together by chemically precedented steps. Finally, Bayesian optimization will be used to guide the machine learning model building. This is distinct from conventional approaches in the field as we aim to increase the quality of our model with mechanistic understanding from quantum chemical calculation. My expertise in the fields of synthetic, physical, and computational organic chemistry, provide me the necessary skillset and ability to learn new concepts and successfully execute this project. The gained knowledge and results from the project will be an asset and help to build sustainable processes in the chemical industry in EU. The work will be implemented in the research groups of Prof. Robert Paton and Prof. Jeremy Harvey, with a secondment period in the group of Prof. Abigail Doyle. The investigators’ combined expertise ranges from computational and empirical reaction mechanism study to data sciences, and hence enables the project to incorporate complex mechanistic information to rational PC design.

Conecta tu I+D

Entra hoy

¿Olvidé mi contraseña?

Financiación

Empresas

CTIs/Universidades

Proyectos

Investigadores