04265nam 2201369z- 450 991059506730332120231214133152.0(CKB)5680000000080859(oapen)https://directory.doabooks.org/handle/20.500.12854/92123(EXLCZ)99568000000008085920202209d2022 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierCommemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th BirthdayBaselMDPI Books20221 electronic resource (264 p.)3-0365-4973-0 3-0365-4974-9 A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.Research & information: generalbicsscChemistrybicsscPhysical chemistrybicsscdensity functional theoryCoulomb systemsexcited statesnodal variational principleDFTanatase TiO2(101) surfaceadsorption energyBader chargehelium atomscreened Coulomb potentialvariational Monte Carlo methodLagrange mesh methodcomparison theoremTD-DFTMC-PDFTLie-ClementiColle-SalvettiOLEDssubphthalocyaninesUV-visible spectraaxial substituentsperipheral substituentstime-dependent DFThexatetra-carbonelectrical propertiesmolecular aggregatessinglet excitonstriplet excitonsTDDFTcharge-transfer statescharge-resonance statesFrenkel stateslocalized excitationsdiabatic statesadiabatic statessemiconductorsoscillator strengthhybrid exchange-correlation functionalnon-local potentialstatisticsmethods comparisonbenchmarkingband gapsatomization energyDFT codeselectronic structure calculationnumerical accuracy and precisionkinetic functionalYukawa potentialperiodic DFTBdeMonNanographenegraphitebenzene dimersdeposited benzenesupported clustersweighted mulliken chargesLAPW methodAPW+lo methodall-electron DFTdensity matrix functional embeddingdensity-functional theoryhouseholder transformationHe atomic basis setshelium dimerHe2 potential wellcorrelation energycomplete basis setsigma basis setatomic multiplet theorycrystal/ligand-field theorycoordination compoundselectronic structureCu2OCl2Cu2OBr2Cu2OI2oxyhalidesmagnetic couplingsNéel temperaturechemical pressureNMRmachine learningzeolitesResearch & information: generalChemistryPhysical chemistryChermette Henryedt1311297Chermette HenryothBOOK9910595067303321Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday3030211UNINA