Yazar "Atis, Murat" 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, ... -
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 ... -
Structure and energetic of B-n (n=2-12) clusters: Electronic structure calculations
Atis, Murat; Oezdogan, Cem; Guevenc, Ziya B. (Wiley, 2007)The electronic and geometric structures, total and binding energies, first and second energy differences, harmonic frequencies, point symmetries, and highest occupied molecular orbital-lowest unoccupied molecular orbital ...