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 ...
Deep Charge: A Deep Learning Model of Electron Density from One-Shot Density Functional Theory Calculation Electron charge density is a fundamental physical quantity, determining various properties of matter. In this study, we have proposed a deep-learning model... Lv, Taoyuze,Zhong, Zhicheng,Liang...
Voronoi deformation densityThe 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 ...
Density functional theory1,2,3 has been the workhorse for materials-specific electronic structure calculations for the last half of the century. Despite enormous success in many respects, it has however some intrinsic limitations. First of all, although the Hohenberg-Kohn theorem1 guarantees the exis...
5.Phase changes and charge density waves Acharge density wave(CDW) is a static modulation ofconduction electronsand is a Fermi-surface driven phenomenon usually accompanied by a periodic distortion of the lattice. In essence, the electronic energy of the solid is lowered as a consequence of the...
The best way to determine the Lewis structure of a molecule is to calculate the actual electronic density distribution and then use the Natural Bond Orbital method [1] to obtain bond orders and formal charges. However, this approach can be computationally expensive, and with the advent of large...
Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus unable to take global changes in the electronic structure into...
The practical application of rotating triboelectric nanogenerators is often limited by the wear of high-friction surface materials and low surface charge density. In addition to the charge pump replenishment strategy, suppressing charge decay is also crucial for increasing surface charge density. Here, ...
The fact that CO2adsorption is rate-limiting on all strongly CO-producing metals suggests that rather than the pH, the surface charge density might be a much more effective parameter to tune the CO production rate (cf. also Fig. S9 showing a minor pH effect). In addition, since Au under...
The electron density (ED,ρ(r)) is a quantum mechanical observable, that can be measured, for example, through scattering experiments, in particular X-ray diffraction from crystals. Although it can be directly calculated by Fourier summations of structure factors, the electron density is better o...