Yazar "Yildirim, Erdem Kamil" için listeleme
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Ab initio search for global minimum structures of neutral and anionic hydrogenated Li-5 clusters
Muz, Iskender; Atis, Murat; Canko, Osman; Yildirim, Erdem Kamil (Elsevier Science Bv, 2013)The structure and some electronic properties of neutral and anionic Li5Hn (n = 0-6) clusters have been studied by using the stochastic search method with the B3LYP/6-31G level of theory. After searching possible isomers, ... -
Electronic structure and magnetic properties of PbMO3 (M = Fe, Co, Ni) magnetic perovskites: An ab initio study
Erkisi, Aytac; Yildirim, Erdem Kamil; Gokoglu, Gokhan (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) ... -
First-principles investigation of LaGaO3 and LaInO3 lanthanum perovskite oxides
Erkisi, Aytac; Gokoglu, Gokhan; Surucu, Gokhan; Ellialtioglu, Recai; Yildirim, Erdem Kamil (Taylor & Francis Ltd, 2016)Among the class of ABO(3)-type perovskite oxides, LaMO3 (M=Ga and In) compounds are investigated in cubic (Pm-3m), tetragonal (P4mm), hexagonal (P-3m1), rhombohedral (R-3c) and orthorhombic (Pbnm) phases using generalised ... -
Search for the Global Minimum Structures of AlB3H2n (n=0-6) Clusters
Muz, Iskender; Canko, Osman; Atis, Murat; Yildirim, Erdem Kamil (Wiley-Blackwell, 2015)The global minimum structures of AlB3H2n (n=0-6) clusters are determined using the stochastic search method at the B3LYP/6-31G level of theory. These initially specified geometries are recalculated using B3LYP and CCSD(T) ... -
Structural and computational characterization of 4 ',4 ',6 ',6 '-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro-1,3,2-benzoxaza phosphinine-2,2 '-[1,3,5,2,4,6]triazatriphosphinine
Isiklan, Muhammet; Yildirim, Erdem Kamil; Atis, Murat; Sonkaya, Omer; Cosut, Bunyemin (Elsevier, 2016)In this study a new monospirocyclic phosphazene derivative, 4',4',6',6'-tetrachloro-3-(2-methoxyethyl)3H,4H-spiro [1,3,2-benzoxazaphosphinine-2,2'- [1,3,5,2,4,6] triazatriphosphinine] (SP1) was synthesized from the reaction ...