Charge-density reduction promotes ribozyme activity in RNA–peptide coacervates via RNA fluidization and magnesium partitioning Abstract It has long been proposed that phase-separated compartments can provide a basis for the formation of cellular precursors in prebiotic environments. However, we know very ...
The symmetry-decomposed Voronoi deformation density (VDD) charge analysis is an insightful and robust computational tool to aid the understanding of chemical bonding throughout all fields of chemistry. This method quantifies the atomic charge flow associated with chemical-bond formation and enables ...
Electronic Charge Density In subject area: Chemistry The total electronic charge-density distribution of a relaxed structure quantifies where the electrons have accumulated and where they will prefer to relocate if they are perturbed that subsequently will be followed by the atomic nuclei....
Other important properties cannot be obtained from the electron density, because they would require not only the trace of the first order density matrix (from which the Bragg scattering of X-rays depends), but also the out of diagonal component or the second order density matrix. These quantitie...
With external pressure, electron density redistributes inside ions and among them. For most ions, their volume decreases; however, for silicon volume increases. With growing pressure, we observed the higher contraction of cations in bonding directions, but a slighter expansion towards nonbonding ...
In subject area: Chemistry A Charge Density Wave (CDW) is a static modulation of conduction electrons driven by the Fermi surface, accompanied by a periodic lattice distortion that lowers the electronic energy of a solid. AI generated definition based on: Physical Metallurgy (Fifth Edition), 2014...
This implies that a unique definition of a reference valence state for atoms in clusters is impossible. As a consequence, the use of standard electron density difference maps for the description of the charge accumulation and depletion process which ensues the chemical bonding, appears rather ...
Electron Charge Density: A Clue from Quantum Chemistry for Quantum Foundations Article30 June 2021 Notes 1. The ½ multiplicative factor in Eq.1.19complies with the adopted normalization of ρ2to the number of distinct electron pairsN(N-1)/2, as used in Parr’s book [36]. In the literat...
The high surface charge density of a membrane induces high permselectivity and high current density during MDOPG [9,31,49]. As for the traditional IEMs, fixed charges are embedded in their polymer backbones, which attract the counter-ions and exclude the co-ions due to the electrostatics mech...
Using this definition, in MnO2, only the A-site and B-site insertions were classified as topotactic reactions, in agreement with the known insertion sites in the LMO spinel. On the other hand, the C-site insertion occurs at a site with much higher charge density, indicating severe repulsive...