Biradicaloid character of phenalenyl-based aromatic compounds with a small HOMO–LUMO gap

A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals

Kizashi Yamaguchi, Frank Jensen, Andrea E. Dorigo et al. · Chemical Physics Letters · 1988 · 806 citations

Natural Sciences, Chemistry, Physics +15

Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches

Tomohisa Soda, Yasutaka Kitagawa, Taku Onishi et al. · Chemical Physics Letters · 2000 · 777 citations

Natural Sciences, Chemistry, Physics +15

Theoretical Evidence for the Singlet Diradical Character of Square Planar Nickel Complexes Containing Two<i>o</i>-Semiquinonato Type Ligands

Vinzenz Bachler, Gottfried Olbrich, Frank Neese et al. · Inorganic Chemistry · 2002 · 334 citations

Natural Sciences, Chemistry, Computational Chemistry +16

Occupation numbers of natural orbitals as a criterion for biradical character. Different kinds of biradicals

D. DOEHNERT, Jaroslav Koutecký · Journal of the American Chemical Society · 1980 · 304 citations

Natural Sciences, Chemistry, Inorganic Chemistry +9

.pi., .pi.-Biradicaloid hydrocarbons. o-Xylylene. Photochemical preparation from 1,4-dihydrophthalazine in rigid glass, electric spectroscopy, and calculations

Charles R. Flynn, Josef Michl · Journal of the American Chemical Society · 1974 · 188 citations

Natural Sciences, Chemistry, Materials Science +8