- A New Model for
Calculating Atomic Charges in Molecules
J. Gasteiger, M. Marsili
Tetrahedron Lett., 3181-3184 (1978)
- 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
- Eine Renaissance des
Elektronegativittsbegriffes
J. Gasteiger
Nachr. Chem. Tech. Lab., 28, 17-20 (1980)
- Elektronegativität - erneut
gewürdigt
J. Gasteiger
Nachr. Chem. Tech. Lab., 28, 170-172 (1980)
- Iterative Partial
Equalization of Orbital Electronegativity - A Rapid
Access to Atomic Charges
J. Gasteiger, M. Marsili
Tetrahedron, 36, 3219-3228 (1980)
- Pi-Charge Distributions from Molecular
Topology and Pi-Orbital Electronegativity
M. Marsili, J. Gasteiger
Croat. Chem. Acta, 53, 601-614 (1980)
- Inwieweit bestimmt
die Bindungsstruktur eines Moleküls die
Ladungsverteilung?
J. Gasteiger, M. Marsili
Z. Analyt. Chem., 304, 258-259 (1980)
- 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
- 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)
- 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)
- 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)
- 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)
- Electronegativity
Equalization: Application and
Parametrization
W. J. Mortier, K. Van Genechten, J. Gasteiger
J. Am. Chem. Soc., 107, 829-835 (1985)
- 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
- 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)
- 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)
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