Matches in SemOpenAlex for { <https://semopenalex.org/work/W611301129> ?p ?o ?g. }
Showing items 1 to 89 of
89
with 100 items per page.
- W611301129 abstract "This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. Relativistic corrections can be generated by spin-orbit interactions or by scalar relativistic effects due to high velocity electrons in the atomic core region of heavy atoms. In this work, the evaluation of nuclear magnetic resonance parameters is considered, the nuclear shielding tensor and the indirect nuclear spin-spin coupling tensor. For series of homologous compounds, it is found that both types of corrections to these parameters are increasing in size upon substitution of a constituent atom by a heavier element, but that their relative importance is system dependent. The obtained results are compatible with the ones provided by electron correlated ab initio methods, and a qualitative agreement with experimentally determined parameters is overall achieved. The methodology presented in this thesis aims to be a practical approach which can be applied in the study of molecular properties of large systems. This thesis also addresses the calculation of hyperfine coupling constants, and evaluates a novel approach to the treatment of spin-polarization in spin restricted calculations without the spin contamination associated with spin unrestricted calculations" @default.
- W611301129 created "2016-06-24" @default.
- W611301129 creator A5028809880 @default.
- W611301129 creator A5049492631 @default.
- W611301129 creator A5066200706 @default.
- W611301129 creator A5067215455 @default.
- W611301129 creator A5079207273 @default.
- W611301129 date "2007-01-01" @default.
- W611301129 modified "2023-09-24" @default.
- W611301129 title "Restricted density functional quadratic response theory of electronic g-tensors" @default.
- W611301129 hasPublicationYear "2007" @default.
- W611301129 type Work @default.
- W611301129 sameAs 611301129 @default.
- W611301129 citedByCount "0" @default.
- W611301129 crossrefType "journal-article" @default.
- W611301129 hasAuthorship W611301129A5028809880 @default.
- W611301129 hasAuthorship W611301129A5049492631 @default.
- W611301129 hasAuthorship W611301129A5066200706 @default.
- W611301129 hasAuthorship W611301129A5067215455 @default.
- W611301129 hasAuthorship W611301129A5079207273 @default.
- W611301129 hasConcept C113603373 @default.
- W611301129 hasConcept C121332964 @default.
- W611301129 hasConcept C131538251 @default.
- W611301129 hasConcept C149635348 @default.
- W611301129 hasConcept C152365726 @default.
- W611301129 hasConcept C155281189 @default.
- W611301129 hasConcept C183971685 @default.
- W611301129 hasConcept C184779094 @default.
- W611301129 hasConcept C19637589 @default.
- W611301129 hasConcept C202444582 @default.
- W611301129 hasConcept C2524010 @default.
- W611301129 hasConcept C2781442258 @default.
- W611301129 hasConcept C32909587 @default.
- W611301129 hasConcept C33923547 @default.
- W611301129 hasConcept C41008148 @default.
- W611301129 hasConcept C42704618 @default.
- W611301129 hasConcept C57691317 @default.
- W611301129 hasConcept C58312451 @default.
- W611301129 hasConcept C62520636 @default.
- W611301129 hasConcept C81263218 @default.
- W611301129 hasConcept C97355855 @default.
- W611301129 hasConceptScore W611301129C113603373 @default.
- W611301129 hasConceptScore W611301129C121332964 @default.
- W611301129 hasConceptScore W611301129C131538251 @default.
- W611301129 hasConceptScore W611301129C149635348 @default.
- W611301129 hasConceptScore W611301129C152365726 @default.
- W611301129 hasConceptScore W611301129C155281189 @default.
- W611301129 hasConceptScore W611301129C183971685 @default.
- W611301129 hasConceptScore W611301129C184779094 @default.
- W611301129 hasConceptScore W611301129C19637589 @default.
- W611301129 hasConceptScore W611301129C202444582 @default.
- W611301129 hasConceptScore W611301129C2524010 @default.
- W611301129 hasConceptScore W611301129C2781442258 @default.
- W611301129 hasConceptScore W611301129C32909587 @default.
- W611301129 hasConceptScore W611301129C33923547 @default.
- W611301129 hasConceptScore W611301129C41008148 @default.
- W611301129 hasConceptScore W611301129C42704618 @default.
- W611301129 hasConceptScore W611301129C57691317 @default.
- W611301129 hasConceptScore W611301129C58312451 @default.
- W611301129 hasConceptScore W611301129C62520636 @default.
- W611301129 hasConceptScore W611301129C81263218 @default.
- W611301129 hasConceptScore W611301129C97355855 @default.
- W611301129 hasLocation W6113011291 @default.
- W611301129 hasOpenAccess W611301129 @default.
- W611301129 hasPrimaryLocation W6113011291 @default.
- W611301129 hasRelatedWork W1667820781 @default.
- W611301129 hasRelatedWork W1922338680 @default.
- W611301129 hasRelatedWork W1964664464 @default.
- W611301129 hasRelatedWork W1976687759 @default.
- W611301129 hasRelatedWork W1988515809 @default.
- W611301129 hasRelatedWork W1993229534 @default.
- W611301129 hasRelatedWork W1999363391 @default.
- W611301129 hasRelatedWork W2003366546 @default.
- W611301129 hasRelatedWork W2012274552 @default.
- W611301129 hasRelatedWork W2026860623 @default.
- W611301129 hasRelatedWork W2049895256 @default.
- W611301129 hasRelatedWork W2074917359 @default.
- W611301129 hasRelatedWork W2085810698 @default.
- W611301129 hasRelatedWork W2105180417 @default.
- W611301129 hasRelatedWork W2108333486 @default.
- W611301129 hasRelatedWork W2776024313 @default.
- W611301129 hasRelatedWork W2806561798 @default.
- W611301129 hasRelatedWork W2962949538 @default.
- W611301129 hasRelatedWork W3105526367 @default.
- W611301129 hasRelatedWork W825157285 @default.
- W611301129 isParatext "false" @default.
- W611301129 isRetracted "false" @default.
- W611301129 magId "611301129" @default.
- W611301129 workType "article" @default.