LEADER 04265nam 2201369z- 450 001 9910595067303321 005 20231214133152.0 035 $a(CKB)5680000000080859 035 $a(oapen)https://directory.doabooks.org/handle/20.500.12854/92123 035 $a(EXLCZ)995680000000080859 100 $a20202209d2022 |y 0 101 0 $aeng 135 $aurmn|---annan 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aCommemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday 210 $aBasel$cMDPI Books$d2022 215 $a1 electronic resource (264 p.) 311 $a3-0365-4973-0 311 $a3-0365-4974-9 330 $aA 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. 606 $aResearch & information: general$2bicssc 606 $aChemistry$2bicssc 606 $aPhysical chemistry$2bicssc 610 $adensity functional theory 610 $aCoulomb systems 610 $aexcited states 610 $anodal variational principle 610 $aDFT 610 $aanatase TiO2(101) surface 610 $aadsorption energy 610 $aBader charge 610 $ahelium atom 610 $ascreened Coulomb potential 610 $avariational Monte Carlo method 610 $aLagrange mesh method 610 $acomparison theorem 610 $aTD-DFT 610 $aMC-PDFT 610 $aLie-Clementi 610 $aColle-Salvetti 610 $aOLEDs 610 $asubphthalocyanines 610 $aUV-visible spectra 610 $aaxial substituents 610 $aperipheral substituents 610 $atime-dependent DFT 610 $ahexatetra-carbon 610 $aelectrical properties 610 $amolecular aggregates 610 $asinglet excitons 610 $atriplet excitons 610 $aTDDFT 610 $acharge-transfer states 610 $acharge-resonance states 610 $aFrenkel states 610 $alocalized excitations 610 $adiabatic states 610 $aadiabatic states 610 $asemiconductors 610 $aoscillator strength 610 $ahybrid exchange-correlation functional 610 $anon-local potential 610 $astatistics 610 $amethods comparison 610 $abenchmarking 610 $aband gaps 610 $aatomization energy 610 $aDFT codes 610 $aelectronic structure calculation 610 $anumerical accuracy and precision 610 $akinetic functional 610 $aYukawa potential 610 $aperiodic DFTB 610 $adeMonNano 610 $agraphene 610 $agraphite 610 $abenzene dimers 610 $adeposited benzene 610 $asupported clusters 610 $aweighted mulliken charges 610 $aLAPW method 610 $aAPW+lo method 610 $aall-electron DFT 610 $adensity matrix functional embedding 610 $adensity-functional theory 610 $ahouseholder transformation 610 $aHe atomic basis sets 610 $ahelium dimer 610 $aHe2 potential well 610 $acorrelation energy 610 $acomplete basis set 610 $asigma basis set 610 $aatomic multiplet theory 610 $acrystal/ligand-field theory 610 $acoordination compounds 610 $aelectronic structure 610 $aCu2OCl2 610 $aCu2OBr2 610 $aCu2OI2 610 $aoxyhalides 610 $amagnetic couplings 610 $aNe?el temperature 610 $achemical pressure 610 $aNMR 610 $amachine learning 610 $azeolites 615 7$aResearch & information: general 615 7$aChemistry 615 7$aPhysical chemistry 700 $aChermette$b Henry$4edt$01311297 702 $aChermette$b Henry$4oth 906 $aBOOK 912 $a9910595067303321 996 $aCommemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday$93030211 997 $aUNINA