CORDIS Project
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This project seeks to establish a computational method for calculating nuclear magnetic resonance parameters in transition-metal complexes. It aims to improve accuracy by incorporating relativistic effects and conformational dynamics, impacting fields like biomedicine.
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 we…
UNIVERSITETET I OSLO
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