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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 ...
A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 2-8)
(John Wiley and Sons Inc., 2009)
A theoretical study of the electronic structure of the first members of the alkali metal atomic clusters series Lin to Csn (n = 2-8) has been done. The geometries of some isomers of the neutral, positive, and negative ...
Theoretical study of the microscopic solvation of alkali and alkaline-earth monohydroxides in (H2O)m (m ≤ 3) clusters
(Elsevier Science, 2014-12)
A density functional mPW1PW91 study of the most stable conformers of MOH(H2O)0–3 clusters (M = alkali or alkaline-earth atom) was performed, along with quantum chemistry CCSD(T,Full) calculations for M = Li and Be. The ...
A theoretical study of alkali metal atomic clusters: from li(n) to cs-(n) (n=2-8)
(JOHN WILEY & SONS LTDA., 2009)
A theoretical study of alkali metal atomic clusters: from li-n to cs-n (n=2-8)
(JOHN WILEY & SONS LTDA., 2009)
Ab lnitio molecular dynamics study of small alkali metal clusters
(AMERICAN CHEMICAL SOCIETY, 2014)
Ab lnitio molecular dynamics study of small alkali metal clusters
(AMERICAN CHEMICAL SOCIETY, 2014)
Ab initio molecular dynamics study of small alkali metal clusters
(2014)
In this work, the dynamics of the clusters of the type M3 with M a metal alkaline atom from Li to Cs have been studied. Other heteroatomic mixed clusters like LiNaK and one bigger cluster, Na7, have also been studied. It ...
Article Previous Article Next Article Table of Contents Ab Initio Molecular Dynamics Study of Small Alkali Metal Clusters
(American Chemical Society, 2014)
In this work, the dynamics of the clusters of the type M3 with M a metal
alkaline atom from Li to Cs have been studied. Other heteroatomic mixed clusters like
LiNaK and one bigger cluster, Na7, have also been studied. ...