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Effect of beryllium bonds on the keto–enol tautomerism of formamide derivatives: a subtle basicity–acidity balance
(Springer, 2016-06)
The effects of the association of BeH2 to formamide derivatives have been investigated through the use of G4 high-level ab initio calculations. The association takes place preferentially at the carbonyl group of the amide ...
Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters
(Taylor & Francis Ltd, 2017-03)
Cluster geometries and energies of BenGen (n = 1–5) and Be2nGen (n = 1–4) have been examined in theoretical electronic structure calculations. Structure optimisations were carried out using DFT B3LYP/6-31G(2df) and the ...
Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters
(Elsevier Science, 2014-09)
The structures and energies of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters have been examined in theoretical electronic structure calculations. Cluster geometries were optimized in B3LYP/6-31G(2df) calculations and ...
DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.
(Wiley-Blackwell, 2018-12)
The equilibrium geometries and stabilities of bimetallic BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) clusters were investigated through DFT calculations. Cluster geometries were optimized using DFT Monte Carlo simulated annealing ...
Proton irradiation of beryllium deposits on different candidate materials to be used as a neutron production target for accelerator-based BNCT
(Elsevier Science, 2017-12)
Thin Be targets for neutron production through Be(d,n) are produced and characterized. We improved and characterized the substrate surface, specifically the roughness, in order to achieve homogeneous and stable deposits. ...
Electronic structure and bonding of the ground state of alkaline-earth-metal monoxides and carbides
(American Chemical Society, 2000)
The electronic structure of the ground state of monoxides MO and carbides MC2 with M an alkaline-earthmetal atom (Be to Ba) has been investigated. Bond energies, vibrational frequencies, dipole moments and equilibrium bond ...
High and low affinity sites of ferrihydrite for metal ion adsorption: Data and modeling of the alkaline-earth ions Be, Mg, Ca, Sr, Ba, and Ra
(2020-10-01)
The alkaline-earth metal ion series comprises Be, Mg, Ca, Sr, Ba, and Ra. Calcium (Ca) and magnesium (Mg) are the most abundant alkaline-earth metal ions in nature and their interaction with the mineral surfaces of metal ...
Effect of casting atmosphere on the shear bond strength of a ceramic to Ni-Cr and Ni-Cr-Be alloys
(Fundação Odontológica de Ribeirão Preto, 2009)
The success of metal-ceramic restorations depends on an optimal bond between metal and ceramic. This study evaluated the effect of 3 casting atmospheres on the metal-ceramic bond strength (MCBS) of 2 Ni-Cr alloys, with ...