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Performance of modified Lennard-Jones potential to seed ab initio calculations of small cadmium clusters
(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 ...
A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin (n = 12–20) clusters
(John Wiley and Sons Inc., 2017)
Big bang methodology applied to atomic clusters
(2011)
An implementation of a novel strategy for cluster geometry optimization, using a stochastic method, is applied. This algorithm is based on the spirit of Big Bang theory. The strategy consists on a three-step procedure; a ...
The adsorption of furfural on SrTiO3 and SrCoxTi1-xO3 perovskites: A DFT study within the molecular cluster approach
(Elsevier B.V., 2021-02-15)
The adsorption of furfural on SrTiO3 and SrCoxTi1-xO3 perovskites is addressed by DFT calculations within the molecular cluster approach. The results show that the mode of adsorption depend on the type of isomer, cis or ...
Elongated shape isomers in the (36)Ar nucleus
(AMER PHYSICAL SOC, 2009)
A recent analysis of the (12)C + (24)Mg scattering [W. Sciani et al., Phys. Rev. C 80, 034319 (2009)] suggests the existence of a hyperdeformed band in the (36)Ar nucleus, completely in line with the predictions of alpha ...