Quantitative Prediction of Chemical Reactivity
  1. Quantitative Models of Gas-Phase Proton Transfer Reactions Involving Alcohols, Ethers, and their Thio Analogs. Correlation Analyses Based on Residual Electronegativity and Effective Polarizability
    J. Gasteiger, M. G. Hutchings
    J. Am. Chem. Soc., 106, 6489-6495 (1984)
  2. A Quantitative Description of Fundamental Polar Reaction Types. Proton and Hydride Transfer Reactions Connecting Alcohols and Carbonyl Compounds in the Gas Phase
    M. G. Hutchings, J .Gasteiger
    J. Chem. Soc. Perkin 2, 447-454 (1986)
  3. Correlation Analyses of the Aqueous Phase Acidities of Alcohols and Gem-Diols, and of Carbonyl Hydration Equlibria, using Electronic and Structural Parameters
    M. G. Hutchings, J. Gasteiger
    J. Chem. Soc. Perkin 2, 455-462 (1986)
  4. Elucidating Chemical Reactivity by Pattern Recognition Methods
    J. Gasteiger, H. Saller, P. Lw
    Anal. Chim. Acta, 191, 111-123 (1986)
  5. Prediction of Chemical Reactivity and Design of Organic Synthesis
    J. Gasteiger, M. G. Hutchings, H. Saller, P. Lw
    in: Chemical Structures
    W. A. Warr (Editor), Springer-Verlag, Berlin, 1988, pp. 343-359
  6. Multidimensional Explorations into Chemical Reactivity: The Reactivity Space
    J. Gasteiger, P. Rse, H. Saller
    J. Mol. Graphics, 6, 87-92 (1988)
  7. Der Einsatz eines Verteilten Assoziativen Speichers zur Reaktivittsvorhersage
    K.-P. Schulz, P. Hofmann, J. Gasteiger
    in: Software Development in Chemistry 2
    J. Gasteiger (Editor), Springer-Verlag, Heidelberg, 1988, pp. 181-196
  8. Reaktivittsvorhersage bei Gasphaseneliminierungen
    W. Witzenbichler, J. Gasteiger
    in: Software Development in Chemistry 3
    G. Gauglitz (Editor), Springer Verlag, Heidelberg, 1989, pp. 293-304
  9. Models for the Representation of Knowledge about Chemical Reactions
    J. Gasteiger, M. Marsili, M. G. Hutchings, H. Saller, P. Lw, P. Rse, K. Rafeiner
    J. Chem. Inf. Comput. Sci., 30, 467-476 (1990)
  10. EROS 6.0, a Knowledge Based System for Reaction Prediction - Application to the Regioselectivity of the Diels-Alder Reaction
    P. Rse, J. Gasteiger
    in: Software-Development in Chemistry 4
    J. Gasteiger (Editor), Springer-Verlag, Heidelberg, 1990, pp. 275-288
  11. Analysis of the Reactivity of Single Bonds in Aliphatic Molecules by Statistical and Pattern Recognition Methods
    J. Gasteiger, K.-P. Schulz, C. Kredler
    J. Chem. Inf. Comput. Sci., 33, 385-394 (1993)
  12. Elucidation of Chemical Reactivity Using an Associative Memory System
    K.-P. Schulz, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 33, 395-406 (1993)
  13. A Combined Application of Two Different Neural Network Types for the Prediction of Chemical Reactivity
    V. Simon, J. Gasteiger, J. Zupan
    J. Am. Chem. Soc., 115, 9148-9159 (1993)
  14. InfVis - Platform-Independent Visual Data Mining of Multidimensional Chemical Data Sets
    F. Oellien, W.-D. Ihlenfeldt, J. Gasteiger
    J. Chem. Inf. Model., 45, 1456-1467 (2005)
  15. Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors
    J. Zhang, T. Kleinöder, J. Gasteiger
    J. Chem. Inf. Model., 46, 2256-2266 (2006)