FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1987333997> ?p ?o ?g. }

• W1987333997 endingPage "62" @default.
• W1987333997 startingPage "57" @default.
• W1987333997 abstract "The method joining 2-component and scalar relativistic density functional calculations is introduced to simplify the electronic structure calculations of large molecules with some parts containing heavy elements. It is based on the relativistic ZORA density functional method with the atomic potential approximation. The validity of the method is examined through calculations of several molecules containing heavy elements. The calculated molecular total energies, energies of decomposition reactions and electron population on constituent atoms by the method joining 2-component and scalar density functional calculations are in excellent accordance with those from normal 2-component relativistic density functional calculations for the corresponding molecules. The deviation is so small that replacing the latter with the former would not lower the calculation accuracy to a sensible extent for the density functional calculations based on the existent approximate density functionals. Thus the method joining 2-component and scalar relativistic density functional calculations can be used in most theoretical studies by means of density functional theory with relativistic effects taken into account. The method can be implemented with ease and is flexible in use. It may be an attractive approach for the theoretical study of large systems with some parts containing heavy elements." @default.
• W1987333997 created "2016-06-24" @default.
• W1987333997 creator A5010466093 @default.
• W1987333997 creator A5012313601 @default.
• W1987333997 creator A5086183062 @default.
• W1987333997 date "2005-04-01" @default.
• W1987333997 modified "2023-09-24" @default.
• W1987333997 title "An approach to study the relativistic effects of large systems with some parts containing heavy elements" @default.
• W1987333997 cites W1970015859 @default.
• W1987333997 cites W1973951114 @default.
• W1987333997 cites W1979617332 @default.
• W1987333997 cites W1997041494 @default.
• W1987333997 cites W2013445804 @default.
• W1987333997 cites W2014712846 @default.
• W1987333997 cites W2027143138 @default.
• W1987333997 cites W2031687326 @default.
• W1987333997 cites W2033422372 @default.
• W1987333997 cites W2040872170 @default.
• W1987333997 cites W2042406144 @default.
• W1987333997 cites W2049510297 @default.
• W1987333997 cites W2050155889 @default.
• W1987333997 cites W2050889869 @default.
• W1987333997 cites W2052312990 @default.
• W1987333997 cites W2053267650 @default.
• W1987333997 cites W2055770627 @default.
• W1987333997 cites W2063509872 @default.
• W1987333997 cites W2067599181 @default.
• W1987333997 cites W2067811796 @default.
• W1987333997 cites W2070127988 @default.
• W1987333997 cites W2078401598 @default.
• W1987333997 cites W2086160352 @default.
• W1987333997 cites W2095374362 @default.
• W1987333997 cites W2099536776 @default.
• W1987333997 cites W2108446403 @default.
• W1987333997 cites W2124501873 @default.
• W1987333997 cites W2125790166 @default.
• W1987333997 cites W2135261637 @default.
• W1987333997 cites W2166198169 @default.
• W1987333997 cites W2167567825 @default.
• W1987333997 cites W2171118683 @default.
• W1987333997 cites W2313864880 @default.
• W1987333997 cites W2950812176 @default.
• W1987333997 doi "https://doi.org/10.1016/j.chemphys.2004.09.024" @default.
• W1987333997 hasPublicationYear "2005" @default.
• W1987333997 type Work @default.
• W1987333997 sameAs 1987333997 @default.
• W1987333997 citedByCount "1" @default.
• W1987333997 crossrefType "journal-article" @default.
• W1987333997 hasAuthorship W1987333997A5010466093 @default.
• W1987333997 hasAuthorship W1987333997A5012313601 @default.
• W1987333997 hasAuthorship W1987333997A5086183062 @default.
• W1987333997 hasConcept C104970782 @default.
• W1987333997 hasConcept C121332964 @default.
• W1987333997 hasConcept C147597530 @default.
• W1987333997 hasConcept C152365726 @default.
• W1987333997 hasConcept C168167062 @default.
• W1987333997 hasConcept C184779094 @default.
• W1987333997 hasConcept C185592680 @default.
• W1987333997 hasConcept C20853536 @default.
• W1987333997 hasConcept C22693506 @default.
• W1987333997 hasConcept C2524010 @default.
• W1987333997 hasConcept C32909587 @default.
• W1987333997 hasConcept C33923547 @default.
• W1987333997 hasConcept C57691317 @default.
• W1987333997 hasConcept C62520636 @default.
• W1987333997 hasConcept C81263218 @default.
• W1987333997 hasConcept C9249130 @default.
• W1987333997 hasConceptScore W1987333997C104970782 @default.
• W1987333997 hasConceptScore W1987333997C121332964 @default.
• W1987333997 hasConceptScore W1987333997C147597530 @default.
• W1987333997 hasConceptScore W1987333997C152365726 @default.
• W1987333997 hasConceptScore W1987333997C168167062 @default.
• W1987333997 hasConceptScore W1987333997C184779094 @default.
• W1987333997 hasConceptScore W1987333997C185592680 @default.
• W1987333997 hasConceptScore W1987333997C20853536 @default.
• W1987333997 hasConceptScore W1987333997C22693506 @default.
• W1987333997 hasConceptScore W1987333997C2524010 @default.
• W1987333997 hasConceptScore W1987333997C32909587 @default.
• W1987333997 hasConceptScore W1987333997C33923547 @default.
• W1987333997 hasConceptScore W1987333997C57691317 @default.
• W1987333997 hasConceptScore W1987333997C62520636 @default.
• W1987333997 hasConceptScore W1987333997C81263218 @default.
• W1987333997 hasConceptScore W1987333997C9249130 @default.
• W1987333997 hasIssue "1-2" @default.
• W1987333997 hasLocation W19873339971 @default.
• W1987333997 hasOpenAccess W1987333997 @default.
• W1987333997 hasPrimaryLocation W19873339971 @default.
• W1987333997 hasRelatedWork W1681191247 @default.
• W1987333997 hasRelatedWork W1980154211 @default.
• W1987333997 hasRelatedWork W1984282319 @default.
• W1987333997 hasRelatedWork W1987333997 @default.
• W1987333997 hasRelatedWork W2008920194 @default.
• W1987333997 hasRelatedWork W2345975913 @default.
• W1987333997 hasRelatedWork W2479582286 @default.
• W1987333997 hasRelatedWork W2913499012 @default.
• W1987333997 hasRelatedWork W3101970518 @default.
• W1987333997 hasRelatedWork W641719717 @default.
• W1987333997 hasVolume "311" @default.

• next