Ligand field splitting energies of lanthanides Ln (Ln = from Ce to Yb) in octahedral environment are calculated using the Hohenberg–Kohn theorems based orbital-free embedding formalism. The lanthanide cation is described at orbital level whereas its environment is represented by means of an additional term in the Kohn–Sham-like one-electron equations expressed as an explicit functional of two e...

Quantitative predictions for the energy and A dependence of the nuclear photoabsorption cross section and inelastic electron-nucleus scattering are given. In general each nucleon does not contribute equally to the total photon-nucleus cross section when coherent contributions of photoproduced hadrons are taken into account. At low energies (E Y N 1 BeV) the cross sections are proportional to nu...

Efficient Ca(2+)-switched fluorescent sensors, where fluorescence output is governed by a light-activated ion-gated electron transfer pathway, can be obtained on combining BODIPY chromophores with a readily oxidized biocompatible and selective BAPTA receptor. Herein we report the synthesis and studies of two such conjugates, which vary in the nature of the spacer separating the two electroactiv...

A series of calculations on the energetics of complexation of alkaline metals with 1,10-phenanthroline are presented. It is an experimental fact that the ordering of the free energy of transfer across the water 1,2-dichloroethane interphase is governed by the charge / size ratio of the diferent cations; the larger cations showing the lower free energy of transfer. This ordering of the free ener...

After a most refreshing discussion of the generation of energy through ATP and the oxidative cycle, the author outlines the methods of quantitating electron donor or electron acceptor molecules. He briefly considers the biological role of electromagnetic coupling and semiconduction in electronic mobility. However, he deals more extensively with charge transfer which "may be one of the most impo...

Recent breakthroughs in electrochemical studies have reported aqueous CO2 reduction to formic acid, formaldehyde, and methanol at low overpotentials (-0.58 V versus SCE), with a Pt working electrode in acidic pyridine (Pyr) solutions. We find that CO2 is reduced by H atoms bound to the Pt surface that are transferred as hydrides to CO2 in a proton-coupled hydride transfer (PCHT) mechanism activ...