Calculation of Electronic Effects in Organic Molecules
  1. A New Model for Calculating Atomic Charges in Molecules
    J. Gasteiger, M. Marsili
    Tetrahedron Lett., 3181-3184 (1978)
  2. A New Model for Calculating Atomic Charges in Molecules
    M. Marsili, J. Gasteiger
    Proceed. IVth Intern. Conference on Computers in Chemical Research and Education Novosibirsk, UdSSR, 1978, pp. 671-681
  3. Eine Renaissance des Elektronegativittsbegriffes
    J. Gasteiger
    Nachr. Chem. Tech. Lab., 28, 17-20 (1980)
  4. Elektronegativität - erneut gewürdigt
    J. Gasteiger
    Nachr. Chem. Tech. Lab., 28, 170-172 (1980)
  5. Iterative Partial Equalization of Orbital Electronegativity - A Rapid Access to Atomic Charges
    J. Gasteiger, M. Marsili
    Tetrahedron, 36, 3219-3228 (1980)
  6. Pi-Charge Distributions from Molecular Topology and Pi-Orbital Electronegativity
    M. Marsili, J. Gasteiger
    Croat. Chem. Acta, 53, 601-614 (1980)
  7. Inwieweit bestimmt die Bindungsstruktur eines Moleküls die Ladungsverteilung?
    J. Gasteiger, M. Marsili
    Z. Analyt. Chem., 304, 258-259 (1980)
  8. Fast Calculation of Atomic Charges from Molecular Topology and Orbital Electronegativity
    M. Marsili, J. Gasteiger
    in: Data Processing in Chemistry
    Z. Hippe (Editor), Elsevier, Amsterdam, NL, 1981, pp. 56-67
  9. Extension of the Method of Iterative Partial Equalization of Orbital Electronegativity to Small Ring Systems
    M. D. Guillen, J. Gasteiger
    Tetrahedron, 39, 1331-1335 (1983)
  10. New Empirical Models of Substituent Polarisability and their Application to Stabilisation Effects in Positively Charged Species
    J. Gasteiger, M. G. Hutchings
    Tetrahedron Lett., 24, 2537-2540 (1983)
  11. Residual Electronegativity - An Empirical Quantification of Polar Influences and its Application to the Proton Affinity of Amines
    M. G. Hutchings, J. Gasteiger
    Tetrahedron Lett., 24, 2541-2544 (1983)
  12. Quantification of Effective Polarisability. Applications to Studies of X-Ray Photoelectron Spectroscopy and Alkylamine Protonation
    J. Gasteiger, M. G. Hutchings
    J. Chem. Soc. Perkin 2, 559-564 (1984)
  13. Electronegativity Equalization: Application and Parametrization
    W. J. Mortier, K. Van Genechten, J. Gasteiger
    J. Am. Chem. Soc., 107, 829-835 (1985)
  14. Rapid Calculation of Electronic Effects in Organic Molecules
    J. Gasteiger, M. G. Hutchings, M. Marsili, H. Saller
    in: QSAR and Strategies in the Design of Bioactive Compounds
    J. K. Seydel (Editor), VCH-Verlagsgesellschaft, Weinheim, 1985, pp. 90-97
  15. Berechnung der Ladungsverteilung in konjugierten Systemen durch eine Quantifizierung des Mesomeriekonzeptes
    J. Gasteiger, H. Saller
    Angew. Chem., 97, 699-701 (1985) Calculation of the Charge Distribution in Conjugated Systems by a Quantification of the Resonance Concept
    J. Gasteiger, H. Saller
    Angew. Chem. Int. Ed. Engl., 24, 687-689 (1985)
  16. Electrostatic Interactions in Molecular Mechanics (MM2) Calculations via PEOE Partial Charges. I. Haloalkanes
    L. G. Hammarström, T. Liljefors, J. Gasteiger
    J. Comput. Chem., 9, 424-440 (1988)