Hola,
¿eres nuevo aquí?

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

Tengo cuenta

Regístrate

Ver video

GreenOnWaterCat

Financiado

Cerrado

Unravelling the Nature of Green Organic On Water Catalysis via Novel Quantum C...

Unravelling the Nature of Green Organic On Water Catalysis via Novel Quantum Chemical Methods The target of the research program, GreenOnWaterCat, is to revolutionize the understanding of green on-water catalysis and to unravel its microscopic origin. To enable these goals to be reached, several novel theoretical methods w... ver más

31/12/2021

UPB

1M€

Presupuesto del proyecto: 1M€

Líder del proyecto

UNIVERSITAET PADERBORN 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 2 Participantes

Financiación concedida El organismo H2020 notifico la concesión del proyecto el día 2021-12-31

ERC-2016-STG: ERC Starting Grant

I+D

Cerrada hace 9 años

0% 100% 100%

Información adicional privada

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

2 Participantes

UPB

1.50M€ | Lider

ROSARIO MARIN BARASOAIN

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

Proyectos interesantes

QUANTUMCRASS Towards a fully quantum ab initio treatment of chemical reac... 913K€ Cerrado

newDFT Transforming applicability of density functional theory simu... 171K€ Cerrado

RYC-2011-09582 Fotocatálisis y fotoquímica de superficie a partir de primer... Cerrado

TAME-Plasmons a Theoretical chemistry Approach to tiME resolved molecular... 1M€ Cerrado

SIMULAQI Development of ab initio based classical interaction potenti... 75K€ Cerrado

ExVib Exploring Chemistry under Vibrational Strong Coupling 200K€ Cerrado

Duración del proyecto: 62 meses Fecha Inicio: 2016-10-19
Fecha Fin: 2021-12-31

Líder del proyecto

UNIVERSITAET PADERBORN No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 1M€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto The target of the research program, GreenOnWaterCat, is to revolutionize the understanding of green on-water catalysis and to unravel its microscopic origin. To enable these goals to be reached, several novel theoretical methods will be developed and implemented that will enable for unprecedented large-scale quantum molecular dynamics simulations, where both the electronic and nuclear Schrödinger equations are solved simultaneously. In addition, these methods will also allow the efficient computation of various state-of-the-art vibrational spectroscopies on-the-fly, at essentially no additional computational cost. Furthermore, new analysis techniques permit to assign the spectra and explain their correlation with the atomic structure in order to gain invaluable insights and eventually grasp the relationships between the dynamics and structure of on-water catalysis and vibrational spectroscopies. Since the latter offers a convenient connection to experiment, the unique results are of utmost value in order to explain the experimental findings. In consequence, new synthetic processes based on the on-water phenomenon will be proposed and investigated. The expected results will be most helpful so that water will soon become not only a viable, but also very attractive solvent in the design of novel synthetic processes and to make it even more useful for industrial applications. Beside the development and implementation of novel computational methods, which will be made publicly available, the additional outcomes expected are as follows: • To conclusively explain the underlying mechanism of the on-water rate phenomenon for the first time • To elucidate the experimental measurements and characterize the corresponding atomic structure • To propose novel synthetic processes which exploit the on-water concept, such as catalysis at the organic/metal oxide interface • To investigate the possibility of on-water catalysis using two water-insoluble solid reactants

Conecta tu I+D

Entra hoy

¿Olvidé mi contraseña?

Financiación

Empresas

CTIs/Universidades

Proyectos

Investigadores