FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2013226985> ?p ?o ?g. }

• W2013226985 endingPage "11096" @default.
• W2013226985 startingPage "11080" @default.
• W2013226985 abstract "A method for calculating the EPR g-tensor based on coupled perturbed Hartree–Fock (HF) and density functional theory (DFT) is presented. The one-electron molecular orbitals of a spin- unrestricted Slater determinant are calculated up to first order in the applied magnetic field. The g-tensor is evaluated as a mixed second derivative property with respect to the applied field and the electron magnetic moment. Thus, spin-polarization and spin–orbit coupling are simultaneously included in the calculation. The treatment focuses on orbitally nondegenerate molecules but is valid for a general ground state spin S and, for the first time, it is possible to include hybrid density functionals in the treatment. The relativistic mass and diamagnetic gauge corrections are also considered. An implementation of the theory is described. Extensive numerical calculations for a series of small molecules are reported with the Hartree–Fock (HF) method, the local density approximation (LSD), the generalized gradient approximation (GGA) and hybrid density functionals such as B3LYP and PBE0 and large Gaussian basis sets. Detailed comparison with available ab initio and DFT calculations are made. The results indicate that the hybrid functionals offer little or no improvement over the GGA functionals for small radicals made of light atoms. For transition metal complexes the situation is different. The hybrid functionals give, on average, better results than the GGA functionals but significant disagreement between theoretical and experimental g-shifts still remain. Overall, the results indicate that the present method is among the most accurate so far developed models for the prediction of g values." @default.
• W2013226985 created "2016-06-24" @default.
• W2013226985 creator A5046820685 @default.
• W2013226985 date "2001-12-22" @default.
• W2013226985 modified "2023-09-26" @default.
• W2013226985 title "Prediction of electron paramagnetic resonance <i>g</i> values using coupled perturbed Hartree–Fock and Kohn–Sham theory" @default.
• W2013226985 cites W135867663 @default.
• W2013226985 cites W1595100039 @default.
• W2013226985 cites W1613076606 @default.
• W2013226985 cites W1917449151 @default.
• W2013226985 cites W1963683620 @default.
• W2013226985 cites W1964105155 @default.
• W2013226985 cites W1966554361 @default.
• W2013226985 cites W1967300183 @default.
• W2013226985 cites W1970252445 @default.
• W2013226985 cites W1973414278 @default.
• W2013226985 cites W1975165348 @default.
• W2013226985 cites W1976411647 @default.
• W2013226985 cites W1978680178 @default.
• W2013226985 cites W1979791721 @default.
• W2013226985 cites W1981368803 @default.
• W2013226985 cites W1982903517 @default.
• W2013226985 cites W1983348565 @default.
• W2013226985 cites W1985583109 @default.
• W2013226985 cites W1998613997 @default.
• W2013226985 cites W2000688148 @default.
• W2013226985 cites W2001991749 @default.
• W2013226985 cites W2002401010 @default.
• W2013226985 cites W2005083492 @default.
• W2013226985 cites W2006948764 @default.
• W2013226985 cites W2008423326 @default.
• W2013226985 cites W2008954381 @default.
• W2013226985 cites W2011188705 @default.
• W2013226985 cites W2012718328 @default.
• W2013226985 cites W2014847565 @default.
• W2013226985 cites W2014937986 @default.
• W2013226985 cites W2020629753 @default.
• W2013226985 cites W2023271753 @default.
• W2013226985 cites W2023926319 @default.
• W2013226985 cites W2023975836 @default.
• W2013226985 cites W2026961388 @default.
• W2013226985 cites W2030380628 @default.
• W2013226985 cites W2030687437 @default.
• W2013226985 cites W2031429715 @default.
• W2013226985 cites W2032839609 @default.
• W2013226985 cites W2034117006 @default.
• W2013226985 cites W2038533471 @default.
• W2013226985 cites W2043086932 @default.
• W2013226985 cites W2052135648 @default.
• W2013226985 cites W2053623890 @default.
• W2013226985 cites W2057936594 @default.
• W2013226985 cites W2062124599 @default.
• W2013226985 cites W2064647103 @default.
• W2013226985 cites W2065757584 @default.
• W2013226985 cites W2068228867 @default.
• W2013226985 cites W2069006374 @default.
• W2013226985 cites W2069201606 @default.
• W2013226985 cites W2069592056 @default.
• W2013226985 cites W2069839767 @default.
• W2013226985 cites W2071012264 @default.
• W2013226985 cites W2073027046 @default.
• W2013226985 cites W2078146328 @default.
• W2013226985 cites W2084154662 @default.
• W2013226985 cites W2085322280 @default.
• W2013226985 cites W2086957099 @default.
• W2013226985 cites W2091799427 @default.
• W2013226985 cites W2092120204 @default.
• W2013226985 cites W2092332197 @default.
• W2013226985 cites W2129061181 @default.
• W2013226985 cites W2135739977 @default.
• W2013226985 cites W2143981217 @default.
• W2013226985 cites W2156115804 @default.
• W2013226985 cites W2402288051 @default.
• W2013226985 cites W2952313771 @default.
• W2013226985 cites W3024078438 @default.
• W2013226985 cites W4211111230 @default.
• W2013226985 cites W4231291090 @default.
• W2013226985 cites W4237864901 @default.
• W2013226985 doi "https://doi.org/10.1063/1.1419058" @default.
• W2013226985 hasPublicationYear "2001" @default.
• W2013226985 type Work @default.
• W2013226985 sameAs 2013226985 @default.
• W2013226985 citedByCount "528" @default.
• W2013226985 countsByYear W20132269852012 @default.
• W2013226985 countsByYear W20132269852013 @default.
• W2013226985 countsByYear W20132269852014 @default.
• W2013226985 countsByYear W20132269852015 @default.
• W2013226985 countsByYear W20132269852016 @default.
• W2013226985 countsByYear W20132269852017 @default.
• W2013226985 countsByYear W20132269852018 @default.
• W2013226985 countsByYear W20132269852019 @default.
• W2013226985 countsByYear W20132269852020 @default.
• W2013226985 countsByYear W20132269852021 @default.
• W2013226985 countsByYear W20132269852022 @default.
• W2013226985 countsByYear W20132269852023 @default.
• W2013226985 crossrefType "journal-article" @default.
• W2013226985 hasAuthorship W2013226985A5046820685 @default.
• W2013226985 hasConcept C113630233 @default.

• next