Crystal Orbital Overlap Population (COOP)doi:10.1002/0470845015.ccd031This article has no abstract.American Cancer SocietyEncyclopedia of Computational Chemistry
The crystal orbital overlap population (COHP) was developed to visualize energy-resolved chemical bonding for solids, by partitioning the band structure energy into contributions from each orbital pair30. Following the tight-binding model as given in Eqs.2and3, the COHP can be defined as: ...
Balanced crystal orbital overlap population—a tool for analysing chemical bonds in solids A new tool for analysing theoretically the chemical bonding in solids is proposed. A balanced crystal orbital overlap population (BCOOP) is an energy resol... A Grechnev,R Ahuja,O Eriksson - 《Journal of...
The electronic structure, bonding and the charge transfer properties of light excitation and light emission are discussed in detail using first-principles theory, including partial density of states (PDOSs), crystal orbital overlap population (COOP), the density functional theory (DFT/TDDFT) analysis...
functionaltheory(DFT),thecrystalorbitalHamiltonpopulation (COHP)analysiswasintroducedin1993, 2 aDFTsuccessorof thefamiliarcrystalorbitaloverlappopulation(COOP)concept 3 basedonextendedH€uckeltheory. 4 COHPisapartitioningofthe band-structureenergyintermsoforbital-paircontributions,and ...
The analysis of crystal orbital overlap pofospluiglahttiloynh(iCghOeOr CP)OcOuPrv(eCsro-Bf )oIo1f00[.7218]-inanodP1o0P[1508[]5s8t]r-uCcrtuBr4eshasowconminpaFriegd. 2wei,tfh, porIo1v0i[d7e1s]astfururtchtuerreco(0n.f2i6rm). aNtiootne that an average COOP value of bonds...
The role of light in this process is to facilitate the orbital overlap between H1 and N5 and to ensure the increase of the basic properties of N5. The functional role of conformation 1 of Cys-57 is not clear. Upon photon absorption, the equilibrium between the two conformations should shift...
(DOS)andcrystalorbitaloverlapcurves(COOP),andthecalculationofoscillatorstrengthsof crystalelectronicdipoleinducedtransitions(CEDiT). Thepackageconsistsoftheextended-HückelbandstructureandMOprogramEHMACC,the programEHPCforenergyanddensityofstatescalculations,theprogramsBANDPLOTand ...
proportional to the photogenerated exciton density,N; the c-PPR is proportional to the population difference(Nδ+−Nδ−)between LCP- and RCP-pump excitations. For our t-PPR measurements, we have used a Ti: sapphire pulse laser having ~150-femtosecond pulse duration at ~80 MHz ...
The Mulliken population analysis and the natural bond orbital analysis indicate that the BH4 → M(III) donation is greater for M = U than for M = Ce, as well as the overlap population of the M−Hb bond, thus showing a better interaction between the uranium 5f orbitals and the Hb ...