Yuliya A Nikurashina
3PUBLICATIONS
2CO-AUTHORS
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Publications (3)
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|Mar 26, 2025
Going beyond the routine consideration of solvent effects on 31P NMR shielding constants: a meticulous basis set study and new aug-pecS-n (n = 1 and 2) basis sets for phosphorus atoms.Yuriy Yu Rusakov, Yuliya A Nikurashina, Irina L Rusakova
|Feb 27, 2024
On the utmost importance of the geometry factor of accuracy in the quantum chemical calculations of 31P NMR chemical shifts: New efficient pecG-n (n = 1, 2) basis sets for the geometry optimization procedure.Yu Yu Rusakov, Yu A Nikurashina, I L Rusakova
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