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ReaDy-NMR SIGNED

Relativistic and Dynamic effects in Computational NMR Spectroscopy of transition-metal complexes

Total Cost €

0

EC-Contrib. €

0

Partnership

0

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Project "ReaDy-NMR" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITETET I OSLO 

Organization address
address: PROBLEMVEIEN 5-7
city: OSLO
postcode: 313
website: www.uio.no

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Norway [NO]
 Total cost 196˙400 €
 EC max contribution 196˙400 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2017
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2019
 Duration (year-month-day) from 2019-01-15   to  2021-01-14

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITETET I OSLO NO (OSLO) coordinator 196˙400.00

Map

 Project objective

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.

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