Browsing Makale Koleksiyonu by Subject "Quantum chemical parameters"
Now showing items 1-2 of 2
-
A computational study on relationship between quantum chemical parameters and reactivity of the zwitterionic GABA and its agonists: Solvent effect
(NATL INST SCIENCE COMMUNICATION-NISCAIR, 2017)The agonist activity of the title compounds on GABA(c) receptor as well as GABA uptake inhibition activity is reported. B3LYP/6-311++G(d,p) calculations have been performed to obtain the quantum chemical descriptors such ... -
Quantum chemical study on the inhibition efficiencies of some sym-triazines as inhibitors for mild steel in acidic medium
(ELSEVIER SCIENCE BV, 2015)Quantum chemical calculations using density functional theory (DFT) at the B3LYP/6-31++G(d,p) basis set level were performed on five sym-triazines used as corrosion inhibitors for mild steel in acidic medium to determine ...