Browsing by Subject "Ab initio calculations"
Now showing items 1-5 of 5
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(Elsevier, 2015)Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and ...
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(Elsevier, 2016)The purpose of this study is to show that H-2 is easily dissociated on lithium edge decorated carbon systems to form strong C-H and Li-H bonds. This mechanism has not been considered in previous studies where these kinds ...
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(2013)Weakly bonded Cadmium clusters have, even for small number of atoms, many isomers that are stable structures. Before any attempt to use ab initio calculations on these clusters, a limited set of good possible stable isomers ...
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(2003)The reactions of solutions of TlPF6 and OPPh3 in tetrahydrofuran or acetone with NBu4[AuR2] (R C6Cl5 , C6F5) gave the new complexes [Au(C6Cl5)2]2[Tl(OPPh3)][Tl(OPPh3)(L)] (L THF (1), acetone (2)) and the previously ...
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(John Wiley, 1999)The basis-set dependence and quasirelativistic and nonrelativistic effects on the Au - C2H4 interaction are examined at the ab initio level. The effects on the interaction energies are modulated by f-type polarization ...