Hola,
¿eres nuevo aquí?

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

Tengo cuenta

Regístrate

Ver video

SCIIPT

Financiado

Cerrado

Shaping Conical Intersections for Intramolecular Proton Transfer

Excited-state intramolecular proton transfer (ESIPT) - where proton transfer occurs after the absorption of a photon - is an important topic for the understanding of photoreactions in organic systems. The central aim of this propo... ver más

19/09/2012

IMPERIAL COLLEGE O...

173K€

Presupuesto del proyecto: 173K€

Líder del proyecto

IMPERIAL COLLEGE OF SCIENCE TECHNOLOGY AND ME... 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 FP7 notifico la concesión del proyecto el día 2012-09-19 No tenemos la información de la convocatoria

0% 100%

Información adicional privada

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

1 Participantes

IMPERIAL COLLEGE OF SCIENCE...

0.00€ | Lider

Proyectos interesantes

CTQ2015-69363-P

Applied Physics

Data Science

58K€ Cerrado

ReaDy-NMR

Applied Physics

Data Science

196K€ Cerrado

CTQ2009-07120

Applied Physics

Chemical Engine...

85K€ Cerrado

RYC-2008-02233

Applied Physics

Software

133K€ Cerrado

COSINE

Applied Physics

Software

4M€ Cerrado

StanDUP

Applied Physics

Data Science

176K€ 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

Líder del proyecto

IMPERIAL COLLEGE OF SCIENCE TECHNOLOGY AND ME... No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 173K€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto Excited-state intramolecular proton transfer (ESIPT) - where proton transfer occurs after the absorption of a photon - is an important topic for the understanding of photoreactions in organic systems. The central aim of this proposal is to apply a unique combination of novel computational tools to understand such processes. We will study methyl salicylate (MS), a ‘floppy’ molecule with a slow proton transfer. Computationally, our first objective will be to map out the reaction paths and conical intersection seams accessible to excited states, characterised as critical points linked by minimum energy paths that preserve the degeneracy of the two states. Having determined the molecular geometries at which decay to S0 takes place, we will be able to suggest strategies to control the dynamics on the excited state. Multiple decay pathways make MS and related systems suitable for coherent control investigations; experiments which are planned by the experimental group of Prof. Fielding at University College London. MS is a challenge for quantum methods in which the dynamic electron correlation is cruzial for obtaining accurate excitation energies and realistic barrier heights. Our second objective is to compare the CASPT2 approach - which the applicant knows from his PhD- with the RASSCF one. Calculating CASPT2 energies at CASSCF geometries is a state-dependent approximation: there is the potential with RASSCF to go beyond this. There is scope to develop the projects further including environmental effects (QM/MM), or to study quantum dynamics. This fellowship proposal combines the experience of excited state calculations developed by the applicant with the complementary experience in computational methods of the host group. It will lead to new insights into the mechanism of ESIPT and greater experience in crossing seam mapping. Furthermore, there is scope for developing long-term collaborations between both computational & experimental groups in the UK & Spain.

Conecta tu I+D

Entra hoy

¿Olvidé mi contraseña?

Financiación

Empresas

CTIs/Universidades

Proyectos

Investigadores