An ab initio study on coinage atom-inserted cyanide/isocyanide: XMCN/XMNC (M = coinage atoms; X = halogen)

An ab initio and DFT study of some halogen atom transfer reactions from alkyl groups to acyl radical.

Ab initio calculations using the 6-311G**, cc-pVDZ, and (valence) double-zeta pseudopotential (DZP) basis sets, with (MP2, QCISD, CCSD(T)) and without (HF) the inclusion of electron correlation, and density functional (BHandHLYP, B3LYP) calculations predict that the transition states for the reaction of acetyl radical with several alkyl halides adopt an almost collinear arrangement of attacking...

Theoretical study of the adsorption of benzene on coinage metals

The adsorption of benzene on the M(111), M(100) and M(110) surfaces of the coinage metals copper (M = Cu), silver (M = Ag) and gold (M = Au) is studied on the basis of density functional theory (DFT) calculations with an empirical dispersion correction (D3). Variants of the Perdew-Burke-Ernzerhof functionals (PBE, RPBE and RevPBE) in combination with different versions of the dispersion correct...

Indefinite Composites and Word-coinage

Coinage, Debasements, and Gresham’s Laws

For hundreds of years, supplies of coins in Europe emerged, via a curious mechanism, from voluntary decisions of owners of old coins and bullion to exchange them at mints for new coins. Mints were sometimes private enterprises, licensed to produce on demand a list of coins whose design and neness was speciied by the sovereign. Citizens were free to take metal to the mint 1 to purchase newly min...

No-pair bonding in coinage metal dimers.

High-level ab initio calculations at the coupled cluster with single and double substitutions and perturbative treatment of triple substitutions, CCSD(T), level of theory have been carried out for the dimers of coinage metal atoms Cu, Ag, and Au in the ground 1Sigma(g)+ state and in the excited 3Sigma(u)+ state. All of the calculations have been carried out with the inclusion of scalar-relativi...