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  • Ulrike Salzner, Roi Baer
  • Chemistry, Medicine
  • The Journal of chemical physics
  • 2009 (First Published: 21 December 2009)
  • The meaning of orbital energies (OOEs) in Kohn-Sham (KS) density functional theory (DFT) is subject to a longstanding controversy. In local, semilocal, and hybrid density functionals (DFs) aContinue Reading
  • Ulrike Salzner, Jolanta B Lagowski, Peter G. Pickup, Raymond A. Poirier
  • Chemistry
  • 1998 (First Published: 1 August 1998)
  • Abstract Geometries of monomers through hexamers of cylopentadiene, pyrrole, furan, silole, phosphole, thiophene, selenophene and tellurophene, and monomers through nonamers of borole were optimizedContinue Reading