Konu "Fragmentation" için listeleme

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Ab initio search for global minimum structures of neutral and anionic hydrogenated Li5 clusters

Muz, İskender (Elsevier, 2013-06-03)

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, ...
Stochastic search, fragmentation, electronic and reactivity properties of neutral and cationic hydrogenated Li6 clusters

Muz, İskender (Elsevier, 2014-05-24)

In this study we investigated the lowest energy structures of neutral and cationic Li6Hn (n = 0–7) clusters using ab initio calculations based on DFT and CCSD(T) methods. We used the stochastic search method to obtain the ...