The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds R. Dronskowski, "Crystal Orbital Hamilton Populations (COHP). Energy-Resolved Visualization of Chemical Bonding in Solids based on Density-Functional Calcula... Steinber...
structure calculations to develop a tool analogous to the familiar crystal orbital Hamilton population (COHP) method. We derive the new technique, dubbed “projected COHP” (pCOHP), and demonstrate its viability using examples of covalent, ionic, and ...
crystalsReviewThe Crystal Orbital Hamilton Population (COHP)Method as a Tool to Visualize and Analyze ChemicalBonding in Intermetallic CompoundsSimon Steinberg1and Richard Dronskowski1,2, * ID1Institute of Inorganic Chemistry, RWTH Aachen University, D-52056 Aachen, Germany;simon.steinberg@ac.rwth-...
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets Simple, yet predictive bonding models are essential achievements of chemistry. In the solid state, in particular, they often appear in the form of visual b... VL Deringer,AL Tchougréeff,R Dronskowski ...
By analyzing the Crystal Orbital Hamilton Population (COHP) diagrams, it was determined that the total interaction of the Be-B bonds is stronger than that of the B-B bonds, indicating a very complex bonding feature in the new ... C Fan,Y Jin,J Li,... - 《Scientific Reports》 被引量...
crystals Review The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds Simon Steinberg 1 and Richard Dronskowski 1,2,* ID 1 Institute of Inorganic Chemistry, RWTH Aachen University, D-52056 Aachen, Germany; simon....