MRTDM

"Effects of temperature, dynamics, and media on magnetic resonance parameters in endohedral fullerenes and confined Xe atom systems."

Coordinatore	"USTAV ORGANICKE CHEMIE A BIOCHEMIE, AV CR, V.V.I."    more  Organization address address: FLEMINGOVO NAM. 542/2 city: PRAHA 6 postcode: 16610 contact info Titolo: Dr. Nome: Petr Cognome: Bour Email: send email Telefono: -331 Fax: -566
Nazionalità Coordinatore	Czech Republic [CZ]
Totale costo	45˙000 €
EC contributo	45˙000 €
Programma	FP7-PEOPLE Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	FP7-PEOPLE-ERG-2008
Funding Scheme	MC-ERG
Anno di inizio	2008
Periodo (anno-mese-giorno)	2008-11-01   -   2011-10-31

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	"USTAV ORGANICKE CHEMIE A BIOCHEMIE, AV CR, V.V.I."  Organization address address: FLEMINGOVO NAM. 542/2 city: PRAHA 6 postcode: 16610 contact info Titolo: Dr. Nome: Petr Cognome: Bour Email: send email Telefono: -331 Fax: -566	CZ (PRAHA 6)	coordinator	0.00

Mappa

 Word cloud

Esplora la "nuvola delle parole (Word Cloud) per avere un'idea di massima del progetto.

 Obiettivo del progetto (Objective)

'Proposal concentrates on applying and testing computational methodology for accurate calculations of magnetic resonance parameters with inclusion of the relevant physical effects, such as electron correlation, relativity, dynamics, temperature, and media effects, in the calculation. This will be done by combination of the electronic structure theory methods with the simulation approaches, such as molecular dynamics and Monte-Carlo methods in a multiscale fashion. We will try to overcome drawbacks of current density functional approaches using and testing the new family of local hybrid functionals. We will apply and test novel, recently developed approaches for treating the relativistic effects. The methods will be applied to and tested on endohedral fullerenes and confined Xe atom guest systems. These two classes of very dynamical systems represent very multidisciplinary fields crossing the chemistry, physics, medicine, materials science, biology, and other disciplines. We will concentrate on current experimental questions and problems. Our aim is to provide answers to current hot questions in the field of endohedral fullerenes and confined Xe systems via reliable computational modelling to gain new understanding and stimulate new experiment, while pushing the state-of-the-art computational methodology forward.'