Konu "ab initio calculations" için listeleme
Toplam kayıt 2, listelenen: 1-2
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The effect of nitrogen atom on double bond pyramidalization
(Springer/Plenum Publishers, 2004)The title compound 6-phenyl-4,6,8-triazatetracyclo[9.2.1.0(2,10).0(4,8)] tetradec-2(10)-ene-5,7-dione ( 6) has been synthesized by the addition of 4-phenyl-1,2,4-triazole-3,5-dione (PTAD) to 2,3-dimethylenebicyclo[2.2.1] ... -
Electronic structure and magnetic properties of PbMO3 (M = Fe, Co, Ni) magnetic perovskites: An ab initio study
(World Scientific Publ Co Pte Ltd, 2014)We present the electronic, magnetic and structural properties of the magnetic transition metal oxides PbMO3 (M= Fe, Co, Ni) in cubic perovskite structure. The calculations are based on the density functional theory (DFT) ...