Research Topics

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• Molecular Dynamics in Solution

The interaction solute-solvent changes the conformational dynamic of molecules in solution and their spectroscopic parameters.



• NMR Spectroscopy

The transmission path of indirect spin-spin coupling constant and shielding tensors are investigated by DFT and ab initio calculations.



• DFT Calibration

Calibration of Density Functional Methods in order to predict NMR parameters with high accuracy.



• Rotational Barrier and Conformation Analysis

Elucidation of Rotational Barrier, its magnitude and sterero electronic origin for organic and inorganic molecules.