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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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Recent Advances in Linear and Nonlinear Optics
| Recent Advances in Linear and Nonlinear Optics |
| Autore | Humbert Christophe |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 online resource (168 p.) |
| Soggetto topico |
Computer science
Information technology industries |
| Soggetto non controllato |
(time-dependent) DFT
centrosymmetry chiral plasmonics dipole-dipole interaction donor/acceptor substituents Faraday effect (rotation) first hyperpolarizability hyper rayleigh scattering infrared infrared absorption interfaces light polarizatio linear programming LSPR scattering magneto-optic Kerr effect (MOKE) magnetoplasmonics metamaterials molecular aggregates molecular orientation molecules n/a nanoparticles non-linear optics phenyl derivative plasmonic devices plasmonic sensing plasmonics polarisation manipulation polyoxometalates quantum dots Raman Raman scattering second harmonic generation second harmonic scattering selection rules spectral unmixing spectroscopy sum-frequency generation sum-frequency generation spectroscopy symmetry breaking UV-Visible spectroscopy visible-infrared sum-frequency generation |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910576875003321 |
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Humbert Christophe
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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