المؤلفون: Gohr, Sebastian, Hrobárik, Peter, Repisky, Michal, Komorovsky, Stanislav, Ruud, Kenneth, Kaupp, Martin

مصطلحات موضوعية: Dirac-Kohn-Sham calculations, Dirac-Coulomb Hamiltonian, exchangecorrelation functionals, g-tensor, hyperfine tensor, relativistic effects, spin-orbit coupling, VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440, VDP::Mathematics and natural science: 400::Chemistry: 440

Relation: Norges forskningsråd: 191251; EU: 279619; Norges forskningsråd: 177558; Norges forskningsråd: 179568; Norges forskningsråd: 214095; Journal of Physical Chemistry A 2015, 119(51):12892-12905; FRIDAID 1310905; https://hdl.handle.net/10037/8853; URN:NBN:no-uit_munin_8412

الاتاحة: https://hdl.handle.net/10037/8853
https://doi.org/10.1021/acs.jpca.5b10996

المؤلفون: Norman, Robert A., Salhab, Joseph

المصدر: Scopus Export 2010-2014

مصطلحات موضوعية: Density functional theory, Geometry and energetics, Hybrid exchangecorrelation functionals, Molecular orbitals, Small metallic clusters, Unrestricted Kohn-Sham

Relation: https://stars.library.ucf.edu/scopus2010/4980

الاتاحة: https://stars.library.ucf.edu/scopus2010/4980

المؤلفون: Petzold, V., Bligaard, T., Jacobsen, K. W.

المصدر: Petzold , V , Bligaard , T & Jacobsen , K W 2012 , ' Construction of New Electronic Density Functionals with Error Estimation Through Fitting ' , Topics in Catalysis , vol. 55 , no. 5-6 , pp. 402-417 . https://doi.org/10.1007/s11244-012-9801-7

مصطلحات موضوعية: Density functional theory, Exchangecorrelation functionals, Error estimation, Model transferability, Sloppy models, Chemisorption

Relation: https://orbit.dtu.dk/en/publications/8ef7f096-74dc-431c-9b39-f360c300f37c

الاتاحة: https://orbit.dtu.dk/en/publications/8ef7f096-74dc-431c-9b39-f360c300f37c
https://doi.org/10.1007/s11244-012-9801-7