molecular geometryelectron density distributionsThe valence shell electron pair repulsion (VSEPR) model-also known as the Gillespie-Nyholm rules-has for many years provided a useful basis for understanding and rationalizing molecular geometry, and because of its simplicity it has gained widespread ...
Electron Domain Electron Domain Geometry and Molecular Geometry and Molecular GeometryGeometryRyann LillisRyann LillisLauren GroftLauren GroftEddie AugustEddie AugustDavid SayreDavid Sayre 收藏 分享 下载 举报 用客户端打开
Chemical Bonding and Molecular Geometry: From Lewis to Electron Densities (Topics in Inorganic Chemistry) By Ronald J. Gillespie, Paul L. A. Popelier Publisher: Oxford University Press, USA Number Of Pages: 288 Publication Date: 2001-03-08 ISBN-10 / ASIN: 0195104951 ISBN-13 / EAN: 97...
When an organic semiconductor (OS) absorbs light, electrons can be excited from the valence to the conduction band forming Coulombically bound electron-hole pairs. These excitations were described by Frenkel as energetic quasiparticles, which he named excitons1,2. Frenkel excitons as we now call th...
This article reports on a comprehensive study of the two-photon absorption (2PA) properties of six novel push-pull octupolar triarylamine compounds as a function of the nature of the electron-withdrawing groups. These compounds present an octupolar struc
Line width and displacement with temperature of the electron-exciton-collision line in highly excited semiconductors S.G. Elkomoss Pages 321-324 select article n-πXXX excitations in p-benzoquinone : an intramolecular exciton ? Research article...
The FlexX predicts the geometry of the protein–ligand complex and estimates the binding affinity. The two main applications of FlexX are complex prediction and VS. Complex prediction is used, when one have a protein and a small molecule binding to it but no structure of the protein–ligand ...
the geometrystructure of the molecule lying in the potential scattering between two plane waves, and the inter-action between the ionized electron and the laser f i eld lying in a phase factor in the LAC transition,where the phase factor can be regarded as due to the action dif f erence ...
positive and negative charges of the nucleobase and the oxygen groups of GO, respectively. Whereas, the decrease in adsorption energy is attributed to the repulsive forces of the electrostatic interactions between the delocalised π electrons and oxygen lone pair electrons36,71. The variation in the...
for example to maintain the local geometry of domains while flexibly fitting a large multi-domain model, or to restrain the local geometry of an existing model of an AF2-derived reference to highlight and correct likely sites of error. It is critical to use restraint schemes designed to avoid...