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Activity of the rocuronium molecule and its derivatives: A theoretical calculation
(ELSEVIER SCIENCE BV, 2019)
In the present work neuromuscular blocking rocuronium drugs were studied theoretically using the HF and B3LYP methods with the 3-21G, 6-31G, 6-311G, 6-31G (d, p) and CEP-31G basis sets. The transfer integrals (t) and the ...
DFT investigation and molecular docking studies on dinuclear metal carbonyls containing pyridyl ligands with alkyne unit
(SPRINGER INTERNATIONAL PUBLISHING AG, 2019)
CO-releasing (CORM) complexes ([(CO)(4)LW](2)(mu-DPB) (L=CO, PMe3, P(OMe)(3), PPh3 and P(OPh)(3)) were optimized using various methods and basis sets. The most suitable level according to the correlation between the ...