M.Yu. Dolomatov, K.F. Latypov, Influence of lower energy levels on the first ionization potentials of molecules on the example of oxygen-containing compounds, ElecMol'12, France, Grenoble, 2012, http://elecmol10.grenoble.cnrs.fr/.
The first steps of dioxygen activation in naphthalene 1,2-dioxygenase have been investigated by means of hybrid density functional theory. Reduction of molecular oxygen by this Rieske dioxygenase occurs in the catalytic domain accommodating a mononuclear non-heme iron(II) complex, and it requires two...
Hartree-Fock 6-31G(d) structures for the neutral, positive ion, and negative ion bimolecular complexes of H/sub 2/O with the first- and second-row hydrides... JE Del Bene - J. Phys. Chem.; (United States) 被引量: 198发表: 1988年 Experimental and theoretical determination of the accu...
This comparison can be confirmed by looking at the first ionization energy for both hydrogen and sodium. The first ionization energy is the amount of energy required to remove the first electron from an atom. For hydrogen, that number is 1,312 kilojoules per mole, and for sodium it is 495.9...
first synthesized CoFe LDH with an intercalation anion CO32− (CoFe LDH-C) by a modified aqueous hydrothermal strategy [169]. Subsequently, they exfoliated CoFe LDH-C into ultrathin CoFe LDH with a thickness of 5–6 single layer LDH (∼4.5 nm) in the mixed solvent containing N,N-...
Influence of Lower Energy Levels on the First Ionization Potentials of Molecules of Oxygen-containing Compounds In the family of molecules of oxygen-containing organic compounds correlation between the first empirically determined ionization potentials and the energies of deep-seated molecular orbitals has ...
First-principles calculations were performed using the spin-polarized generalized gradient approximation. A con- tinuum solvation model (VASPsol48,49 code) was used to evaluate the solvation energy of the alkali-metal superoxide/peroxide (MxO2, M: Li, Na, x ¼ 1 or 2). The following ...
First detection of the atomic 18O isotope in the mesosphere and lower thermosphere of Earth. Phys. Rev. Res. 2023, 5, 013072. [Google Scholar] [CrossRef] Cottin, H.; Kotler, J.M.; Billi, D.; Cockell, C.; Demets, R.; Ehrenfreund, P.; Elsaesser, A.; d’Hendecourt, L.; ...
By studying the isotopic profiles of 18O in annealed ZnO and performing first-principles calculations, Gorai et al. [55] determined an activation energy of 1.7 eV for injection of oxygen adatoms from a clean, Zn-terminated surface into a near-surface layer inside the sample....
Air first is filtered to remove dust particles. Water and carbon dioxide and most trace impurities are removed by silica gel (or other effective adsorbent) at a temperature slightly above 0°C. Acetylene and other hydrocarbons also can be removed by such adsorption processes. Alternatively, clean...