LSDRM
In complement to the instrumental and methodological developments, computational chemistry helps in understanding, predicting and interpreting the experimental data.
The developed methods are based on:
- quantum chemistry
- ab initio molecular dynamics and metadynamics
- DFT-NMR Computations combined with MD simulations
The application domains cover:
- material studies (glasses)
- optical properties
- MRI contrast agents
- NMR biosensors