Matches in SemOpenAlex for { <https://semopenalex.org/work/W4238282142> ?p ?o ?g. }
Showing items 1 to 82 of
82
with 100 items per page.
- W4238282142 abstract "<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>" @default.
- W4238282142 created "2022-05-12" @default.
- W4238282142 creator A5006745048 @default.
- W4238282142 creator A5009205853 @default.
- W4238282142 creator A5073433096 @default.
- W4238282142 date "2019-09-30" @default.
- W4238282142 modified "2023-10-16" @default.
- W4238282142 title "Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids" @default.
- W4238282142 doi "https://doi.org/10.26434/chemrxiv.9912860.v1" @default.
- W4238282142 hasPublicationYear "2019" @default.
- W4238282142 type Work @default.
- W4238282142 citedByCount "0" @default.
- W4238282142 crossrefType "posted-content" @default.
- W4238282142 hasAuthorship W4238282142A5006745048 @default.
- W4238282142 hasAuthorship W4238282142A5009205853 @default.
- W4238282142 hasAuthorship W4238282142A5073433096 @default.
- W4238282142 hasConcept C104970782 @default.
- W4238282142 hasConcept C121332964 @default.
- W4238282142 hasConcept C121864883 @default.
- W4238282142 hasConcept C122383733 @default.
- W4238282142 hasConcept C12426560 @default.
- W4238282142 hasConcept C13280743 @default.
- W4238282142 hasConcept C147597530 @default.
- W4238282142 hasConcept C152365726 @default.
- W4238282142 hasConcept C159985019 @default.
- W4238282142 hasConcept C170122806 @default.
- W4238282142 hasConcept C185592680 @default.
- W4238282142 hasConcept C185798385 @default.
- W4238282142 hasConcept C192562407 @default.
- W4238282142 hasConcept C204323151 @default.
- W4238282142 hasConcept C205649164 @default.
- W4238282142 hasConcept C20853536 @default.
- W4238282142 hasConcept C22693506 @default.
- W4238282142 hasConcept C2524010 @default.
- W4238282142 hasConcept C28826006 @default.
- W4238282142 hasConcept C30475298 @default.
- W4238282142 hasConcept C33923547 @default.
- W4238282142 hasConcept C62520636 @default.
- W4238282142 hasConcept C65956243 @default.
- W4238282142 hasConcept C83581075 @default.
- W4238282142 hasConcept C99844830 @default.
- W4238282142 hasConceptScore W4238282142C104970782 @default.
- W4238282142 hasConceptScore W4238282142C121332964 @default.
- W4238282142 hasConceptScore W4238282142C121864883 @default.
- W4238282142 hasConceptScore W4238282142C122383733 @default.
- W4238282142 hasConceptScore W4238282142C12426560 @default.
- W4238282142 hasConceptScore W4238282142C13280743 @default.
- W4238282142 hasConceptScore W4238282142C147597530 @default.
- W4238282142 hasConceptScore W4238282142C152365726 @default.
- W4238282142 hasConceptScore W4238282142C159985019 @default.
- W4238282142 hasConceptScore W4238282142C170122806 @default.
- W4238282142 hasConceptScore W4238282142C185592680 @default.
- W4238282142 hasConceptScore W4238282142C185798385 @default.
- W4238282142 hasConceptScore W4238282142C192562407 @default.
- W4238282142 hasConceptScore W4238282142C204323151 @default.
- W4238282142 hasConceptScore W4238282142C205649164 @default.
- W4238282142 hasConceptScore W4238282142C20853536 @default.
- W4238282142 hasConceptScore W4238282142C22693506 @default.
- W4238282142 hasConceptScore W4238282142C2524010 @default.
- W4238282142 hasConceptScore W4238282142C28826006 @default.
- W4238282142 hasConceptScore W4238282142C30475298 @default.
- W4238282142 hasConceptScore W4238282142C33923547 @default.
- W4238282142 hasConceptScore W4238282142C62520636 @default.
- W4238282142 hasConceptScore W4238282142C65956243 @default.
- W4238282142 hasConceptScore W4238282142C83581075 @default.
- W4238282142 hasConceptScore W4238282142C99844830 @default.
- W4238282142 hasLocation W42382821421 @default.
- W4238282142 hasOpenAccess W4238282142 @default.
- W4238282142 hasPrimaryLocation W42382821421 @default.
- W4238282142 hasRelatedWork W1286041 @default.
- W4238282142 hasRelatedWork W21495857 @default.
- W4238282142 hasRelatedWork W23118739 @default.
- W4238282142 hasRelatedWork W28447457 @default.
- W4238282142 hasRelatedWork W30646408 @default.
- W4238282142 hasRelatedWork W33443812 @default.
- W4238282142 hasRelatedWork W35434221 @default.
- W4238282142 hasRelatedWork W40003864 @default.
- W4238282142 hasRelatedWork W4865859 @default.
- W4238282142 hasRelatedWork W6027597 @default.
- W4238282142 isParatext "false" @default.
- W4238282142 isRetracted "false" @default.
- W4238282142 workType "article" @default.