Lead
J. Autschbach and T. Ziegler, Nuclear spin-spin coupling constants from regular approximate density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds. Journal of Chemical Physics 113, 936 (2000)
J. Autschbach, and T. Ziegler, Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. II. Spin-orbit coupling effects and anisotropies. Journal of Chemical Physics 113, 9410 (2000)
NMR spin-spin couplings with PBE0
J. Autschbach, Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques. Journal of Chemical Physics 129, 094105 (2008), Erratum: Journal of Chemical Physics 130, 209901 (2009)
Suggested
R.M. Dickson and T. Ziegler, NMR Spin.Spin Coupling Constants from Density Functional Theory with Slater-Type Basis Functions. Journal of Physical Chemistry 100, 5286 (1996)
J. Khandogin and T. Ziegler, A density functional study of nuclear magnetic resonance spin.spin coupling constants in transition-metal systems. Spectrochimica Acta 55, 607 (1999)
J. Autschbach and T. Ziegler, Solvent Effects on Heavy Atom Nuclear Spin.Spin Coupling Constants: A Theoretical Study of Hg.C and Pt.P Couplings. Journal of the American Chemical Society 123, 3341 (2001)
J. Autschbach and T. Ziegler, A Theoretical Investigation of the Remarkable Nuclear Spin.Spin Coupling Pattern in [(NC)5Pt-Tl(CN)]-. Journal of the American Chemical Society 123, 5320 (2001)
Suggested book reference
J. Autschbach, T. Ziegler, in Encyclopedia of Nuclear Magnetic Resonance, Eds. D.M. Grant, R. K. Harris, John Wiley and Sons, Chichester, 2002, Vol. 9 Advances in NMR.
