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cond-mat.mtrl-sci2018
The Si-Ge substitutional series in the chiral STW Zeolite Structure Type
Reus Tiago Rigo, Salvador Rodríguez-Gómez Balestra, Said Hamad +4
The whole compositional range (Ge = Ge/(Ge+Si)= 0 to 1) of zeolite STW has been synthesized and studied by a comprehensive combined experimental--theoretical approach. The yiel…
cond-mat.mtrl-sci2018
Atomic charges for modeling metal-organic frameworks: Why and how
Said Hamad, Salvador R. G. Balestra, Rocio Bueno-Perez +2
Atomic partial charges are parameters of key importance in the simulation of Metal-Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly th…