Konu "Ab initio calculations" için listeleme
Toplam kayıt 2, listelenen: 1-2
-
Electrochemistry and determination of cefdinir by voltammetric and computational approaches
(FOOD & DRUG ADMINSTRATION, 2014)The oxidation and reduction behavior of cefdinir (CEF) was studied by experimental methods and computational calculations at B3LYP/6-31+G (d)//AM1. Voltammetric studies were carried out based on two irreversible reduction ... -
Pressure effects on electronic, elastic, and vibration properties of metallic antiperovskite PbNCa3 by ab initio calculations
(Springer, 2021)Ab initio computations are performed to study the structural, elastic, electronic, and vibrational characteristics of the cubic antiperovskite compound PbNCa3 under pressure up to 50 GPa. By using the generalized gradient ...
