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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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Non-covalent Interactions in Coordination and Organometallic Chemistry
| Non-covalent Interactions in Coordination and Organometallic Chemistry |
| Autore | Novikov Alexander S |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (76 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
non-covalent interactions
crystal engineering organometallic compounds coordination compounds crystalline materials supramolecular systems hydrazones sonochemical-based synthesis single-crystal analysis non-covalent interaction Hirshfeld surface study silver phosphine pyrazole luminescence TD-DFT IsoStar Cambridge Structural Database Protein Data Bank noncovalent interactions crystal structure coordination polymer sonochemical route X-ray crystallography nanorods Pb(II) ultrasonic irradiation nano metal oxide |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557621003321 |
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Novikov Alexander S
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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