Publications

László von Szentpály. Eliminating symmetry problems in electronegativity equalization and correcting self-interaction errors in conceptual DFT. Journal of Computational Chemistry, (39)24:1949-1969, 2018. [PUMA: conceptual valence-state electronegativity, theory, valence-pair-equilibration, bond chemie charges chemical errors, equalization, partial valence-pair-affinity, rules, DFT, laszlos Ruedenberg theoretische stuttgart atoms szentpaly self-interaction symmetry electronegativity from:alexanderdenzel Wigner-Witmer of potential theochem] URL