… between bond strengths and stabilities in the oxynitrides and the influence of the Mn−Sb bonds
on … high-throughput bonding analysis and will facilitate the use of bonding information for …

… In summary, the outcome of the bonding analyses employing the COHP method for the …
-type complexes, the results of the bonding analyses imply that the transition-metal centered rare-…

… The starting point is a crystal structure, and the results are automatic assessments of the
bonding situation based on Crystal Orbital Hamilton Populations (COHP) including automatic …

… population analysis 8 , from which Crystal Orbital Overlap Populations (COOP) 9 , Crystal
Orbital Hamilton Populations (… bonding analysis for 1520 compounds using an automated …

… • Perform automatic bonding analysis and plotting via inherent command line interface app.
… Crystal orbital hamilton population (COHP) analysis as projected from plane-wave basis …

… crystal orbital Hamilton population (COHP) analysis has been extensively used to evaluate
electron sharing in interatomic bonds… by the alloy theoretic automated toolkit based on a …

… , and molecular orbital analysis of this cluster in isolation shows the crystal structures to be …
the bonding within the cube. We have therefore calculated crystal orbital hamilton populations …

… learning and first-principles automated calculations into an active … The bonding analysis
reveals that the alterations of anionic … -resolved projected crystal orbital Hamilton populations as …

… An automated procedure is used to optimize the WS sphere radii, … For bonding analysis,
the energy contributions of all … according to the crystal orbital Hamilton population (COHP) …

… For bonding analysis, the energy … to the crystal orbital Hamilton population (COHP) method.24
Integration of COHP over all filled states gave ICOHP, the Hamilton overlap populations. …