WebJun 24, 2015 · E.g.: non-covalent interaction (NCI): note that hydrogen bonds are often consider as NON-covalent bonds, Density Overlap Regions Indicator (DORI). One can also look at the deformation density contributions originating from natural orbitals for … WebApr 12, 2024 · Additionally, for the analysis of non-valent interactions in derivatives of sulfonamides a and b, the DORI descriptor, the density overlap regions indicator, was used. According to the data obtained, DORI analysis [ 49 ] for compounds a and b also indicates an effective intramolecular interaction (green area) of two π-systems (Fig. 11 ).

Electron density learning of non-covalent systems

WebNov 30, 2024 · The Density Overlap Regions Indicator (DORI) provides a compromise between the Electron Localization Function) which highlights the strong electron locatlization, indicating the existance of covalent bonds or lone pairs and the Non … WebFor PAW calculations only; requires a very dense real-space grid. 22 = kinetic energy density (for meta-GGA and XDM only) 123 = DORI: density overlap regions indicator (doi: 10.1021/ct500490b) Implemented by D. Yang & Q.Liu [Back to Top] IF plot_num = 0 or 9: Options for total charge (plot_num=0) or for total minus atomic charge (plot_num=9): ... over under coffee south kensington

Visualizing and Quantifying Interactions in the Excited State

WebFeb 20, 2015 · The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10 (9), 3745–3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and molecules. Webdensity Laplacian, we use an inhomogeneity parameter θ(r), which is the main ingredient of a recently proposed density-dependent bonding descriptor, the density overlap regions indicator (DORI).15 The function θ(r) was designed to reveal regions of space where atomic or molecular densities overlap significantly and its formula reads θ(r ... WebExamples of the density overlap region indicator (DORI) 30 are given in Fig. 4 for representative dimers. Compared to the rather featureless ρ ( r ), DORI reveals fine details of the electronic structure, which constitute a … over under for chiefs chargers game