- 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)
- 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)
- 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)
- Elucidating Chemical Reactivity by Pattern
Recognition Methods
J. Gasteiger, H. Saller, P. Lw
Anal. Chim. Acta, 191, 111-123 (1986)
- 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
- Multidimensional Explorations into Chemical
Reactivity: The Reactivity Space
J. Gasteiger, P. Rse, H. Saller
J. Mol. Graphics, 6, 87-92 (1988)
- 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
- Reaktivittsvorhersage bei
Gasphaseneliminierungen
W. Witzenbichler, J. Gasteiger
in: Software Development in Chemistry 3
G. Gauglitz (Editor), Springer Verlag, Heidelberg,
1989, pp. 293-304
- 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)
- 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
- 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)
- Elucidation of Chemical Reactivity Using an
Associative Memory System
K.-P. Schulz, J. Gasteiger
J. Chem. Inf. Comput. Sci., 33, 395-406 (1993)
- 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)
- 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)
- 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)
|