FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2007830631> ?p ?o ?g. }

• W2007830631 abstract "We demonstrate an accurate method for extracting Heisenberg exchange-coupling constants (J) from density-functional theory (DFT) calculations. We note that the true uncoupled low-spin state of a given molecule should be identified with the ground state of the system subject to a constraint on the spin density of the atoms. Using an efficient optimization strategy for constrained DFT we obtain these states directly, leading to a simple, physically motivated formula for J. Our method only depends on state energies and their associated electron densities and assigns no unphysical meaning to the Kohn-Sham determinant or individual orbitals. We study several bimetallic transition-metal complexes and find that the constrained DFT approach is competitive with, if not better than, the best broken symmetry DFT results. The success of constrained DFT in these cases appears to result from a balanced elimination of self-interaction error and static correlation from the simulation." @default.
• W2007830631 created "2016-06-24" @default.
• W2007830631 creator A5012778333 @default.
• W2007830631 creator A5042476964 @default.
• W2007830631 creator A5046911338 @default.
• W2007830631 date "2006-01-10" @default.
• W2007830631 modified "2023-10-13" @default.
• W2007830631 title "Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory" @default.
• W2007830631 cites W1602639107 @default.
• W2007830631 cites W1963895586 @default.
• W2007830631 cites W1987496994 @default.
• W2007830631 cites W1992111563 @default.
• W2007830631 cites W1993107507 @default.
• W2007830631 cites W1994808076 @default.
• W2007830631 cites W2000241170 @default.
• W2007830631 cites W2001245193 @default.
• W2007830631 cites W2004531462 @default.
• W2007830631 cites W2013714023 @default.
• W2007830631 cites W2014209007 @default.
• W2007830631 cites W2017388548 @default.
• W2007830631 cites W2020108211 @default.
• W2007830631 cites W2020365578 @default.
• W2007830631 cites W2022614861 @default.
• W2007830631 cites W2034007959 @default.
• W2007830631 cites W2038460505 @default.
• W2007830631 cites W2039861267 @default.
• W2007830631 cites W2041041109 @default.
• W2007830631 cites W2042518942 @default.
• W2007830631 cites W2044814053 @default.
• W2007830631 cites W2045952721 @default.
• W2007830631 cites W2048318580 @default.
• W2007830631 cites W2049745077 @default.
• W2007830631 cites W2052637367 @default.
• W2007830631 cites W2058210956 @default.
• W2007830631 cites W2061155435 @default.
• W2007830631 cites W2066223077 @default.
• W2007830631 cites W2068046234 @default.
• W2007830631 cites W2073647944 @default.
• W2007830631 cites W2073956744 @default.
• W2007830631 cites W2074012158 @default.
• W2007830631 cites W2074211668 @default.
• W2007830631 cites W2078146328 @default.
• W2007830631 cites W2079375920 @default.
• W2007830631 cites W2079620571 @default.
• W2007830631 cites W2081186282 @default.
• W2007830631 cites W2084966942 @default.
• W2007830631 cites W2090155847 @default.
• W2007830631 cites W2101713007 @default.
• W2007830631 cites W2115611983 @default.
• W2007830631 cites W2127362445 @default.
• W2007830631 cites W2133916866 @default.
• W2007830631 cites W2143981217 @default.
• W2007830631 cites W2155062117 @default.
• W2007830631 cites W2230728100 @default.
• W2007830631 cites W2951829507 @default.
• W2007830631 cites W4231455356 @default.
• W2007830631 cites W4253306097 @default.
• W2007830631 cites W2056204700 @default.
• W2007830631 doi "https://doi.org/10.1063/1.2145878" @default.
• W2007830631 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16422567" @default.
• W2007830631 hasPublicationYear "2006" @default.
• W2007830631 type Work @default.
• W2007830631 sameAs 2007830631 @default.
• W2007830631 citedByCount "103" @default.
• W2007830631 countsByYear W20078306312012 @default.
• W2007830631 countsByYear W20078306312013 @default.
• W2007830631 countsByYear W20078306312014 @default.
• W2007830631 countsByYear W20078306312015 @default.
• W2007830631 countsByYear W20078306312016 @default.
• W2007830631 countsByYear W20078306312017 @default.
• W2007830631 countsByYear W20078306312018 @default.
• W2007830631 countsByYear W20078306312019 @default.
• W2007830631 countsByYear W20078306312020 @default.
• W2007830631 countsByYear W20078306312021 @default.
• W2007830631 countsByYear W20078306312022 @default.
• W2007830631 countsByYear W20078306312023 @default.
• W2007830631 crossrefType "journal-article" @default.
• W2007830631 hasAuthorship W2007830631A5012778333 @default.
• W2007830631 hasAuthorship W2007830631A5042476964 @default.
• W2007830631 hasAuthorship W2007830631A5046911338 @default.
• W2007830631 hasConcept C111472728 @default.
• W2007830631 hasConcept C121332964 @default.
• W2007830631 hasConcept C131584629 @default.
• W2007830631 hasConcept C138885662 @default.
• W2007830631 hasConcept C147120987 @default.
• W2007830631 hasConcept C147597530 @default.
• W2007830631 hasConcept C152365726 @default.
• W2007830631 hasConcept C178790620 @default.
• W2007830631 hasConcept C183276030 @default.
• W2007830631 hasConcept C185592680 @default.
• W2007830631 hasConcept C189394030 @default.
• W2007830631 hasConcept C191897082 @default.
• W2007830631 hasConcept C192562407 @default.
• W2007830631 hasConcept C2524010 @default.
• W2007830631 hasConcept C2776036281 @default.
• W2007830631 hasConcept C2780586882 @default.
• W2007830631 hasConcept C33923547 @default.
• W2007830631 hasConcept C37649677 @default.
• W2007830631 hasConcept C42704618 @default.
• W2007830631 hasConcept C43411465 @default.

• next