The sulfidization mechanism of S-2 on the massicot surface was simulated by density function theory (DFT) calculation to illustrate the microscopic reaction mechanism during the surface sulfidization process of lead oxide minerals at high temperature. The calculated results showed that the massicot (1 0 0) surface was the most stable cleavage surfa...
The sulfidization mechanism of S-2 on the massicot surface was simulated by density function theory (DFT) calculation to illustrate the microscopic reaction mechanism during the surface sulfidization process of lead oxide minerals at high temperature. The calculated results showed that the massicot (1 0 0) surface was the most stable cleavage surfa...
Four new series of laterally methyl-substituted hydrogen-bonded supramolecular complexes were prepared. The prepared complexes were thermally investigated by differential scanning calorimetry (DSC) and phases identified by polarized light microscopy (PLM). Supramolecular hydrogen-bonded complexes formed from a 1:1 mixture of any two derivatives, be...
The presence of single-electron transfer (SET) steps in water oxidation processes catalyzed by first-row transition metal complexes has been recently recognized, but the computational characterization of this type of process is not trivial. We report a systematic theoretical study based on density functional theory (DFT) calculations on the reactiv...
ligand bonds decreases in the actinides, from U to Cm.
), while tricalcium orthoarsenate (Ca3As2O8) and dicalcium pyroarsenate (Ca2As2O7) are formed according to different adsorption structures.
Dataset contains raw xy csv files for each individual plot/trace, where present, in all figures from both the main text and supporting information. Data takes the form: x1, y1 x2, y2 ... ... xn, yn Data has been organised into separate folders corresponding to individual sub-figures (figure 1a, figure 1b etc). Filenames correspond approximately to ...
Ea(Co). In general, Co3O4 catalyst accelerates C6H5COOH pyrolysis. Then, the catalytic activity further increases when Co3O4 is reduced to CoO. Finally, Co shows no activity for C6H5COOH pyrolysis due to the reduction of CoO to metallic Co.
H hydrogen atom located between boronic groups. Furthermore, the molecules in the crystal lattice adopt a less stable molecular conformation most likely resulting from intermolecular forces. These were further investigated by periodic DFT calculations supported by an estimation of dimer interaction energy, and also by topological analysis of electr...
and usually simplified models are considered instead of the actual systems. Thus, Density Functional Theory (DFT) appears as an alternative tool to compute magnetic exchange coupling and to explore the electronic structure and magnetic properties of actinide-containing molecules, especially when the considered systems are very large. In this paper,...
