Browsing by Author "Erkan, Sultan"
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Activity of the rocuronium molecule and its derivatives: A theoretical calculation
Erkan, Sultan (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
Erkan, Sultan; Karakas, Duran (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 ...