Objetivo The current proposal aims to established a computational protocol for the rational calculation of NMR parameters in transition-metal complexes by accurately taking into consideration relativistic effects and conformational dynamics. Despite the advances attained in theoretical chemistry methods, the calculation of NMR parameters is not always an easy task. The accuracy with which the shift constants can be obtained depends on several factors and a protocol for these calculations is not always well established and understood. This applies particularly to systems containing heavy element(s) or molecules of open-shell nature. To successfully determine the NMR parameters, the proposed protocol involves the use of all-electron two- and four-component relativistic quantum methods and ab-initio molecular dynamic simulations for the inclusion of the relativistic and solvent effects, respectively. The transition-metal complexes chosen for this project are of high importance in biomedicine, biotechnology, and industrial processes. As the target complexes need to be tested experimentally, this project is multidisciplinary and involves major international collaborations. This project would have a great positive impact on the applicant’s early stage researcher career, identifying her as one of the key players in the opening of a new pathway into computational NMR spectroscopy for systems involving transition-metals. Ámbito científico natural sciencesphysical sciencesopticsspectroscopyabsorption spectroscopy Programa(s) H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions Main Programme H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility Tema(s) MSCA-IF-2017 - Individual Fellowships Convocatoria de propuestas H2020-MSCA-IF-2017 Consulte otros proyectos de esta convocatoria Régimen de financiación MSCA-IF-EF-ST - Standard EF Coordinador UNIVERSITETET I OSLO Aportación neta de la UEn € 196 400,40 Dirección PROBLEMVEIEN 5-7 0313 Oslo Noruega Ver en el mapa Región Norge Oslo og Viken Oslo Tipo de actividad Higher or Secondary Education Establishments Enlaces Contactar con la organización Opens in new window Sitio web Opens in new window Participación en los programas de I+D de la UE Opens in new window Red de colaboración de HORIZON Opens in new window Coste total € 196 400,40
