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MOFdynamics

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Cerrado

Investigating metal organic frameworks using excited state dynamics and theoreti...

Investigating metal organic frameworks using excited state dynamics and theoretical spectroscopy The success of metal-organic frameworks (MOFs) is rooted in their structural flexibility enabling limitless possibilities for topology design and applicability. An exhaustive synthesis for potential candidate screening is however... ver más

02/03/2021

UZH

187K€

Presupuesto del proyecto: 187K€

Líder del proyecto

UNIVERSITAT ZURICH No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Financiación concedida El organismo H2020 notifico la concesión del proyecto el día 2021-03-02

MSCA-IF-2017: Individual Fellowships

I+D

Cerrada hace 7 años

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Información adicional privada

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

1 Participantes

UZH

187.42K€ | Lider

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Duración del proyecto: 35 meses Fecha Inicio: 2018-03-19
Fecha Fin: 2021-03-02

Líder del proyecto

UNIVERSITAT ZURICH No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 187K€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto The success of metal-organic frameworks (MOFs) is rooted in their structural flexibility enabling limitless possibilities for topology design and applicability. An exhaustive synthesis for potential candidate screening is however tedious and inefficient with regard to material consumption and human resources. Theoretical approaches have thus become indispensable for the simulation and prediction of electronic and structural properties. With the project ''MOFdynamics'', we will make a contribution to theoretical structure modeling which will complement experimental research on MOF design. Our proposed computational approach will enable to perform excited-state molecular dynamics simulations and to calculate X-ray absorption as well as fluorescence spectra for solid-state materials, in particular MOFs. Its innovative capacity and the anticipated impact originate from combining the essential ingredients for efficient structure modeling: The treatment of the porous solids is based on periodic boundary conditions. Density functional theory in combination with hybrid functionals is employed for the description of excited states representing the most adequate electronic-structure model. Large-scale applications are made feasible by exploiting advanced computational and technical procedures for high-performance computing. To this concern, the novel developments will be implemented in the CP2K program package and applied for efficient structural characterization and analysis of experimentally synthesized MOFs. ''MOFdynamics'' will advance computational tools for state-of-the-art research within the interdisciplinary field of quantum chemistry, solid-state physics and materials science. Its contributions will pave the way for a comprehensive theoretical treatment of recent progress in X-ray spectroscopy. Being implemented in a freely available software package, the proposed research represents a significant added value to the community and European excellence.

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