The interaction solute-solvent changes the conformational dynamic of molecules in solution and their spectroscopic parameters.
The transmission path of indirect spin-spin coupling constant and shielding tensors are investigated by DFT and ab initio calculations.
Calibration of Density Functional Methods in order to predict NMR parameters with high accuracy.
Elucidation of Rotational Barrier, its magnitude and sterero electronic origin for organic and inorganic molecules.
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