"Gold standard" coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach
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The parallelized model is first presented and a scalability study is achieved. For computational time saving and memory requirement reasons, the implementation of a three dimensional SPH code implies the need for its parallelization, in order to make possi ...
Molecular dynamics (MD) simulation of displacement cascades in Fe-0.1%He are used to investigate the synergistic effects of primary knock-on atoms (PKA) and He on the irradiation damage production at temperatures between 10 K and 523 K. The results indicat ...
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Reaction of [Ru6C(CO)16]2− with an excess of AgX (X = Cl, Br or I) affords heteronuclear clusters of formula [{Ru6C(CO)16Ag2X}2]2− in 80% yield, which for X = I and X = ...