CORDIS Project
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This project develops advanced computational methods for precise calculations of magnetic resonance parameters, incorporating various physical effects. It aims to enhance current techniques by applying new hybrid functionals and testing them on complex systems like endohedral fullerenes and confined xenon atoms, bridgi…
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 drawback…
USTAV ORGANICKE CHEMIE A BIOCHEMIE, AV CR, V.V.I.
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