Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday
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.
Gardado en:
| Formato: | Online |
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| Idioma: | inglés |
| Publicado: |
MDPI - Multidisciplinary Digital Publishing Institute
2023
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| Subjects: | |
| Acceso en liña: | ONIX_20230220_9783036549743_57 |
| Tags: |
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| _version_ | 1869525238643949568 |
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| collection | Directory of Open Access Books |
| description | 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. |
| format | Online |
| id | doab-20.500.12854ir-97454 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2023 |
| publishDateRange | 2023 |
| publishDateSort | 2023 |
| publisher | MDPI - Multidisciplinary Digital Publishing Institute |
| publisherStr | MDPI - Multidisciplinary Digital Publishing Institute |
| record_format | ojs |
| spelling | doab-20.500.12854ir-974542024-03-28T03:33:09Z Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday Chermette, Henry 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 n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry 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. 2023-02-20T16:45:19Z 2023-02-20T16:45:19Z 2022 book ONIX_20230220_9783036549743_57 9783036549743 9783036549736 https://directory.doabooks.org/handle/20.500.12854/97454 eng image/jpeg Attribution 4.0 International https://mdpi.com/books/pdfview/book/6000 MDPI - Multidisciplinary Digital Publishing Institute 10.3390/books978-3-0365-4973-6 10.3390/books978-3-0365-4973-6 46cabcaa-dd94-4bfe-87b4-55023c1b36d0 9783036549743 9783036549736 264 Basel open access |
| spellingShingle | 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 n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday |
| title | Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday |
| title_full | Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday |
| title_fullStr | Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday |
| title_full_unstemmed | Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday |
| title_short | Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday |
| title_sort | commemorative issue in honor of professor karlheinz schwarz on the occasion of his 80th birthday |
| topic | 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 n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry |
| topic_facet | 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 n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry |
| url | ONIX_20230220_9783036549743_57 |