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Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday
| Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday |
| Autore | Chermette Henry |
| Pubbl/distr/stampa | Basel, : MDPI Books, 2022 |
| Descrizione fisica | 1 electronic resource (264 p.) |
| Soggetto topico |
Research & information: general
Chemistry Physical chemistry |
| Soggetto non controllato |
density functional theory
Coulomb systems excited states nodal variational principle DFT anatase TiO2(101) surface adsorption energy Bader charge helium atom screened Coulomb potential variational Monte Carlo method Lagrange mesh method comparison theorem TD-DFT MC-PDFT Lie-Clementi Colle-Salvetti OLEDs subphthalocyanines UV-visible spectra axial substituents peripheral substituents time-dependent DFT hexatetra-carbon electrical properties molecular aggregates singlet excitons triplet excitons TDDFT charge-transfer states charge-resonance states Frenkel states localized excitations diabatic states adiabatic states semiconductors oscillator strength hybrid exchange-correlation functional non-local potential statistics methods comparison benchmarking band gaps atomization energy DFT codes electronic structure calculation numerical accuracy and precision kinetic functional Yukawa potential periodic DFTB deMonNano graphene graphite benzene dimers deposited benzene supported clusters weighted mulliken charges LAPW method APW+lo method all-electron DFT density matrix functional embedding density-functional theory householder transformation He atomic basis sets helium dimer He2 potential well correlation energy complete basis set sigma basis set atomic multiplet theory crystal/ligand-field theory coordination compounds electronic structure Cu2OCl2 Cu2OBr2 Cu2OI2 oxyhalides magnetic couplings Néel temperature chemical pressure NMR machine learning zeolites |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910595067303321 |
Chermette Henry
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| Basel, : MDPI Books, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Cornerstones in Contemporary Inorganic Chemistry
| Cornerstones in Contemporary Inorganic Chemistry |
| Autore | Gregory Duncan |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (342 p.) |
| Soggetto topico |
Research & information: general
Chemistry Inorganic chemistry |
| Soggetto non controllato |
cyanoguanidine
silver crystal structure chemical bonding CuII pyridine amides pyrazine amide amino benzamides EPR spectroscopy lanthanides Schiff base synthetic strategies single-molecule magnets Atomic Layer Deposition Ni catalyst reforming catalyst thermodynamics metallopharmaceuticals cancer stem cells copper bioinorganic chemistry medicinal inorganic chemistry reactive oxygen species metal-carbonyl complexes [FeFe]-hydrogenases density functional theory time-dependent DFT organometallic photochemistry crystalline borosilicate actinides supercritical hydrothermal synthesis waste forms thorium rhenium ruthenium metal-metal bonds uranium ceria hydrothermal catalysis nanomaterials crystallisation 4,2':6',4"-terpyridine 3,2':6',3"-terpyridine coordination polymer isomers lithium potassium Nacnac β-diketiminate tricyclohexylphenyl steric bulk silver complexes permanganates perchlorates perrhenate pyridine structure spectroscopy thermal behavior heterogenous catalyst metal-organic framework (MOF) olefin epoxidation carbon dioxide cycloaddition f-element lanthanide actinide multidentate ligand macrocycle ammonothermal synthesis fluoride aluminum speciation equilibria thermodynamic stability peptides multivariate linear regression poisoning effect of polar monomers Brookhart-type catalysts Zintl clusters X-ray crystallography Density Functional Theory |
| ISBN | 3-0365-5705-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910674373303321 |
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Gregory Duncan
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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