- Prediction of Proton Magnetic
Resonance Shifts: The Dependence on Hydrogen Charges Obtained by
Iterative Partial Equalization of Orbital Electronegativity
J. Gasteiger, M. Marsili
Org. Magn. Resonance, 15, 353-360 (1981)
- A Quantitative Empirical Treatment of C-13 NMR Chemical
Shift Variations on Successive Substitution of Methane by Halogen
Atoms
J. Gasteiger, I. Suryanarayana
Magn. Reson. Chem., 23, 156-157 (1985)
- Approaches towards a Unified
Empirical Treatment of Carbon-13 NMR Chemical Shifts. Part I.
Correlation Analyses of Data on Alkanes and Aliphatic Alcohols
and Amines
I. Suryanarayana, J. Gasteiger
Indian J. Chem., 26A, 562-569 (1987)
- Die Vorhersage von Massenspektren basierend auf der Berechnung
physikochemischer Parameter
W. Hanebeck, H. Saller, J. Gasteiger
in: Software Development in Chemistry 2
J. Gasteiger (Editor), Springer-Verlag, Heidelberg,
1988, pp. 197-209
- A Unified Empirical Treatment of
Carbon - 13 NMR Chemical Shifts: Part II - Correlation Analysis on
Carbonyl Compounds
I. Suryanarayana, J. Gasteiger
Indian J. Chem., 27A, 932-936 (1988)
- Der Computer in der
Massenspektrometrie
V. Schubert, W. Bremser, R. Neudert, H. Kubinyi, J.
Gasteiger, K. Varmuza
Nachr. Chem. Tech. Lab., 37, 720-728 (1989)
- Towards the
Automatic Generation of a Mass Spectrum from the
Structure of a Compound
W. Hanebeck, K. Rafeiner, K.-P. Schulz, P. Rse, J.
Gasteiger
in: Software-Development in Chemistry 4
J. Gasteiger (Editor), Springer-Verlag, Heidelberg,
1990, pp. 187-195
- Quantitative Empirical Treatment of 13C-NMR
Chemical Shifts of Aliphatic Halides
I. Suryanarayana, J. Gasteiger
Magn. Reson. Chem., 29, 975-984 (1991)
- Elucidation of Reactions in the Mass
Spectrometer
S. Bauerschmidt, W. Hanebeck, K.-P. Schulz, J.
Gasteiger
Anal. Chim. Acta, 265, 169-181 (1992)
- The Prediction of Mass Spectra from Structural Information
J. Gasteiger, W. Hanebeck, K.-P. Schulz
J. Chem. Inf. Comput. Sci., 32, 264-271 (1992)
- Automatic Analysis and Simulation of
Mass-Spectra
J. Gasteiger, W. Hanebeck, K.-P. Schulz, S.
Bauerschmidt, R. Hllering
in: Computer-Enhanced Analytical Spectroscopy, Vol.
4
C. L. Wilkins (Editor), Plenum Press, New York, NY,
1993, pp.97-133
- Automatic Elucidation of Reactions in the Mass
Spectrometer
K.-P. Schulz, S. Bauerschmidt, R. Hllering, J.
Gasteiger
in: AIP-Conference Proceedings 330: E.C.C.C.1,
Computational Chemistry
F. Bernardi, J. L. Rivail (Editors), American
Institute of Physics, Woodbury, NY, 1995, pp.
726-733
- The Elimination of Candidate Structures in
Computer-Assisted Structure Elucidation Using the
Mass Spectrum
K. P. Schulz, J. Gasteiger
in Software Development in Chemistry 9,
R. Moll (Editor), GDCh, Frankfurt/Main, 1995, pp.
319-326
- The Coding of the
Three-dimensional Structure of Molecules by Molecular
Transforms and Its Application to Structure - Spectra
Correlations and Studies of Biological
Activity
J. H. Schuur, P. Selzer, J. Gasteiger
J. Chem. Inf. Comput. Sci., 36, 334-344 (1996)
- Simulation of IR Spectra with Neural Networks
Using the 3D-MoRSE Code
P. Selzer, J. Schuur, J. Gasteiger
in: Software Development in Chemistry 10
J. Gasteiger (Editor), GDCh, Frankfurt/Main, 1996,
pp. 293-303
- Obtaining the 3D
Structure from Infrared Spectra of Organic Compounds
Using Neural Networks
L. Steinhauer, V. Steinhauer, J. Gasteiger
in: Software-Development in Chemistry 10
J. Gasteiger (Editor), GDCh, Frankfurt/Main, 1996,
pp. 315-322
- Infrared Spectra Simulation of Substituted
Benzene Derivatives on the Basis of a Novel 3D
Structure Representation
J. Schuur, J. Gasteiger
Anal. Chem., 69, 2398-2405 (1997)
- Kooperative,
rechnergesttzte IR-Spektreninterpretation - Neue Wege
fr die Infrarotspektroskopie
J. Schuur, P. Selzer, V. Steinhauer, J. Gasteiger
GIT Fachzeitschr. Labor, 283-286 (1997)
- Finding the 3D Structure of a Molecule in Its
IR Spectrum
J. Gasteiger, J. Schuur, P. Selzer, L. Steinhauer, V.
Steinhauer
Fresenius J. Anal. Chem., 359, 50-55 (1997)
- 3D Structure Coding
Opens New Applications for IR Spectroscopy
J. Schuur, P. Selzer, V. Steinhauer, J. Gasteiger
in: Linking and Interpreting Spectra through
Molecular Structures
LISMS, Charlton, UK, 1997, pp. 15-28
- Computer-Assisted Prediction of the
Degradation Products and Infrared Spectra of
s-Triazine Herbicides
T. Kostka, P. Selzer, J. Gasteiger
in: Software Development in Chemistry 11
G. Fels, V. Schubert (Editors), GDCh, Frankfurt/Main,
1997, pp. 227-233
- Kombinierte
Anwendung von Pulverrntgenstrukturanalyse und
IR-Spektroskopie zur Aufklrung der 3D-Struktur
organischer Substanzen
V. Steinhauer, J. Gasteiger
in: Software Development in Chemistry 11
G. Fels, V. Schubert (Editors), GDCh, Frankfurt/Main,
1997, pp. 239-242
- Database Mining: From Information to
Knowledge
J. Gasteiger
Proceed. 1997 Chem. Inf. Conf., H. Collier (Editor),
Infonortics Ltd. Calne, UK, 1997, pp.1-6
- Computer Methods for
the Prediction and Identification of Degradation
Products of Chemicals Using IR Spectra
Simulation
J. Gasteiger, T. Kostka, P. Selzer, S. Bauerschmidt,
R. Hllering, L. Steinhauer
Proceed. ECO-INFORMA97, Eco-Informa Press, 1997, pp.
509-513
- Rapid Identification of Herbicide Degradation
Products Using Reaction Prediction and Infrared
Spectra Simulation Methods
T. Kostka, P. Selzer, J. Gasteiger
Proceed. ECO-INFORMA97, Eco-Informa Press, 1997, pp.
514-516
- The Prediction of
the 3D Structure of Organic Molecules from Their
Infrared Spectra
M. C. Hemmer, V. Steinhauer, J. Gasteiger
Vibrat. Spectroscopy, 19, 151-164 (1999)
- Rapid Access to Infrared Reference Spectra of
Arbitrary Organic Compounds: Scope and Limitations of
an Approach to the Simulation of Infrared Spectra by
Neural Networks
P. Selzer, J. Gasteiger, H. Thomas, R. Salzer
Chem. Eur. J., 6, 920-927 (2000)
- Prediction of
Three-Dimensional Molecular Structures Using
Information from Infrared Spectra
M. C. Hemmer, J. Gasteiger
Anal. Chim. Acta, 420, 145-154 (2000)
- A Combined Application of Reaction Prediction
and Infrared Spectra Simulation for the
Identification of Degradation Products of s-Triazine
Herbicides
T. Kostka, P. Selzer, J. Gasteiger
Chem. Eur. J., 7, 2254-2260 (2001)
- Internet-Assisted
Exercises in Structural Analysis
H. Thomas, S. Paasch, S. Machill, S. Thiele, K.
Herzog, M. Hemmer, J. Gasteiger, R. Salzer
Fresenius J. Anal. Chem., 371, 4-10 (2001)
- Prediction of 1H NMR Chemical Shifts Using
Neural Networks
J. Aires de Sousa, M. Hemmer, J. Gasteiger
Anal. Chem, 74, 80-90 (2002)
- Decision Support
Systems for Chemical Structure Representation,
Reaction Modeling, and Spectra Simulation
J. Gasteiger, S. Bauerschmidt, U. Burkard, M.C.
Hemmer, A. Herwig, A. von Homeyer, R. Hllering, T.
Kleinder, T. Kostka, C. Schwab, P. Selzer, L.
Steinhauer
SAR QSAR in Environm. Res., 13 (1), 89-110
(2002)
- Prediction of Enantiomeric Selectivity in
Chromatography. Application of Conformation-Dependent
and Conformation-Independent Descriptors of Molecular
Chirality
J. Aires de Sousa, J. Gasteiger
J. Mol. Graphics Model., 20, 373-388 (2002)
- Structure-based
predictions of 1H NMR chemical shifts of
sesquiterpene lactones using neural networks
F. B. Da Costa, Y. Binev, J. Gasteiger, J.
Aires-de-Sousa
Tetrahedron Letters, 45, 6931-6935 (2004)
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