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11. Literaturverzeichnis

[1] Corey, E. J.
Computer-Assisted Design of Complex Organic Syntheses"
Science 166 (1969) 178-192

[2] Corey, E. J.; Wipke, W. T.; Cramer III, R. D.; Howe, W. J.
Computer-Assisted Synthetic Analysis for Complex Molecules. Methods and Procedures for Machine Generation of Synthetic Intermediates"
J. Am. Chem. Soc. 94 (1972) 440-459

[3] Wipke, W. T.; Dyott, T. M.
Simulation and Evaluation of Chemical Synthesis. Computer Representation and Manipulation of Stereochemistry"
J. Am. Chem. Soc. 96 (1974) 4825-4834

[4] Gelernter, H.; Sridharan, N. S.; Hart, A. J.; Yen, S. C.; Fowler, F. W.; Shue, H. J.
The Discovery of Organic Synthetic Routes by Computer"
Top. Curr. Chem. 41 (1973) 113-150

[5] Salatin, T. D.; Jorgensen, W. L.
Computer-Assisted Mechanistic Evaluation of Organic Reactions. 1. Overview"
J. Org. Chem. 45 (1980) 2043-2051

[6] Paderes, G.D.; Jorgensen, W. L.
Computer-Assisted Evaluation of Oxidation Reactions"
J. Org. Chem 54 (1989) 2058-2085

[7] Gasteiger, J.; Ihlenfeldt, W. D.; Röse, P.
A collection of computer methods for synthesis design and reaction prediction"
Recl. Trav. Chim. Pays-Bas 111 (1992) 270-290

[8] Dugundji, J.; Ugi, I.
An Algebraic Model of Constitutional Chemistry as a Basis for Chemical Computer Programs"
Top. Curr. Chem. 39 (1973) 19-64

[9] Blair, J.; Gasteiger, J.; Gillespie, C.; Gillespie, P. D.; Ugi, I.
Representation of the Constitutional and Stereochemical Features of Chemical Systems in the Computer Assisted Design of Syntheses"
Tetrahedron 30 (1974) 1845-1859

[10] Bauer, J.
IGOR2: a PC Program for Generating New Reactions and Molecular Structures"
Tetrahedron Comput. Metodol. 2 (1989) 269-280

[11] Fontain, E.; Reitsam, K.
The Generation of Reaction Networks with RAIN. 1. The Reaction Generator"
J. Chem. Inf. Comput. Sci. 31 (1991) 96-101

[12] Gasteiger, J.; Jochum, C.; Marsili, M.; Thoma, J.
The synthesis planning program EROS"
MATCH 6 (1979) 177-199

[13] Kubinyi, H.
Automatische Interpretation von Massenspektren"
In: Software-Entwicklung in der Chemie 2, Gasteiger, J. (Hrsg.)
Springer-Verlag Heidelberg (1988) 167-179

[14] Brodmeier, T.; Gloor, A.; Cadish, M.; Burgin, R.; Pretsch, E.
Hypermedia Tools for the Interpretation of Mass Spectra"
Anal. Chim. Acta 277 (1993) 297-304

[15] Schulz, K. P.; Bauerschmidt, S.; Höllering, R.; Gasteiger, J.
Automatic Elucidation of Reactions in the Mass Spectrometer"
In: AIP conference proceedings 330, Bernardi, F.; Rivail, J. L., Eds.
American Institute of Physics (1995) 726-733

[16] Gasteiger, J.; Hanebeck, W.; Schulz, K. P.
Prediction of Mass Spectra from Structural Information"
J. Chem. Inf. Comput. Sci. 32 (1992) 264-271

[17] Ash, J. E.; Warr, W. A.; Willett, P., (Hrsgs.)
Chemical structure systems computational techniques for representation, searching, and processing of structural information"
Ellis Horwood (1991)

[18] Ugi, I; Gillespie, P.
Beschreibung chemischer Systeme und ihrer Umwandlungen durch be-Matrizen und ihre Transformations-Eigenschaften"
Angew. Chem. 83, (1973) 980-981

[19] Hanebeck, W.
Simulation und Rekonstruktion von Reaktionen im Massenspektrometer"
Dissertation, Technische Universität München (1991)

[20] McLafferty, F. W.
Interpretation of Mass Spectra"
University Science Books, Mill Valley CA (1980)

[21] Höllering, R.
Reaktionen halogienerter Alkane im Massenspektrometer: Vergleich einer automatischen Spektrenauswertung mit MS-MS-Spektren"
Diplomarbeit, TU München (1992)

[22] Simon, V.
Bewertungsmechanismen für Reaktionen und Anwendungen neuronaler Netze zur Reaktionsvorhersage"
Dissertation, Technische Universität München (1993)

[23] Schulz, K. P.
Computergestützte Untersuchungen über Zusammenhänge zwischen Struktur und Massenspektrum"
Dissertation, Technische Universität München (1992)

[24] Bouchoux, G.
Keto-enol Tautomers and Distonic Ions: The Chemistry of [CnH2nO] Radical Cations. Part I"
Mass Spectrom. Reviews . 7 (1988) 1-39

[25] McAdoo, D. J.
Rearrangements of Ionized Carbonyl Compunds"
Org. Mass. Spectrom . 23 (1988)

[26] Traeger, J. C.; McLoughlin, R. G.; Nicholson, A. J. C.
Heat of Formation for Acetyl Cation in the Gas Phase"
J. Am. Chem. Soc. 104 (1982) 5318-5322

[27] McAdoo, D. J.; McLafferty, F. W.; Parks, T. E.
Izomerization and Decomposition Reactions of C4H8O+. Ions."
J. Am. Chem Soc. 94 (1972) 1601-1609

[28] Dittmar, P. G.; Stobaugh, R. E.
The Chemical Abstracts Service Chemical Registry System. I. General Design"
J. Chem. Inf. Comput. Sci. 16 (1976) 111-121

[29] Morgan, H. L.
The Generation of a Unique Machine Description for Chemical Structures - A Technique Developed at Chemical Abstracts Service"
J. Chem. Doc. 5 (1965) 107-112

[30] Mockus, J.; Stobaugh, R. E.
The Chemical Abstracts Service Chemical Registry System. VII. Tautomerism and Alternating Bonds"
J. Chem. Inf. Comput. Sci. 20 (1980) 18-22

[31] Jochum, C.
Building a Structure-Oriented Numerical Factual Database"
In: Chemical Structures - The International Language of Chemistry, Warr, W. A. (Hrsg.)
Springer-Verlag, Heidelberg (1988) 187-193

[32] Welford, S. M.
Die Datenstruktur des Beilstein für organische Verbindungen"
In: Software-Entwicklung in der Chemie 1, Gasteiger, J. (Hrsg.)
Springer-Verlag, Heidelberg (1987) Vol. 1, 5-11

[33] Gasteiger, J.
A Representation of -Systems for Efficient Computer Manipulation"
J. Chem. Inf. Comput. Sci. 19 (1979) 111-115

[34] Gasteiger, J.
Automatische Erzeugung pericyclischer Reaktionen"
Z. Naturforsch. 34b (1979) 67-75

[35] Barnard, J. M.
Problems of Substructure Search and their Solution"
In: Chemical Structures - The international Language of Chemistry, Warr, W. A. (Hrsg.)
Springer-Verlag, Heidelberg (1989) 113-126

[36] Roth, R.; Böhmer, H.-U.; Deplanque, R.
Registration of substances in the Gmelin Factual Database"
Anal. Chim. Acta 265 (1992) 301-304

[37] Dalby, A.; Nourse, J. G.; Hounshell, W. D.; Gushurst, A. K. I.; Grier, D. L.; Leland, B. A.; Laufer, J.
Description of Several Chemical Structure File Formats Used by Computer Programs Developed at Molecular Design Limited"
J. Chem. Inf. Comput. Sci. 32 (1992) 244-255

[38] Bebak, H.; Buse, C.; Donner, W.T.; Hoever, P.; Jacob, H.; Klaus, H.; Pesch, J.; Roemelt, J.; Schilling, P.; Woost, B.; Zirz, C.
The Standard Molecular Data Format (SMD Format) as an integration tool in computer chemistry"
J. Chem. Inf. Comput. Sci. 29 (1989) 1-5

[39] Barnard, J. M.
Draft Specification for Revised Version of the Standard Molecular Data (SMD) Format"
J. Chem. Inf. Comput. Sci. 30 (1990) 81-96

[40] Rayner, J. D.
A Concise Connection Table Based on Systematic Nomenclatural Terms"
J. Chem. Inf. Comput. Sci. 25 (1985) 108-111

[41] Ugi, I.; Stein, N.; Knauer, M.; Gruber, B.; Bley, K.; Weidinger, R.
New Elements in the Representation of the Logical Structure of Chemistry by Qualitative Mathematical Models and Corresponding Data Structures"
Top. Curr. Chem. 166 (1993) 199-233

[42] Stein, N.
New Perspectives in Computer-Assisted Formal Synthesis Design - Treatment of Delocalized Electrons"
J. Chem. Inf. Comput. Sci. 35 (1995) 305-309

[43] Dietz, A.
Yet Another Representation of Molecular Structure"
J. Chem. Inf. Comput. Sci. 35 (1995) 787-802

[44] Clark, T.
A Handbook of Computational Chemistry"
John Wiley & Sons (1985)

[45] Weininger, D.
SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules"
J. Chem. Inf. Comput. Sci. 28 (1988) 31-36

[46] Die Definition von SMILES hat sich seit 1988 stark geändert. Die neueste Definition ist im World Wide Web unter folgender URL zu finden:
http://www.daylight.com/dayhtml/smiles/index.html

[47] Greenwood, N. N.; Earnshaw, A.
Chemie der Elemente"
VCH, Weinheim (1988)

[48] Hay, P. J.
Generalized Valence Bond Studies of the Electronic Structure of SF2, SF4, and SF6"
J. Am. Chem. Soc. 99 (1977) 1003-1012

[49] March, J.
Advanced Organic Chemistry"
John Wiley and Sons, New York (1985) S. 272ff.

[50] Mavridis, A.; Moustakali-Mavridis, I.
A Reinvestigation of Tolane"
Acta Cryst . B33 (1977) 3612-3615

[51] Weiss, E.; Lucken, A. A. C.
Die Kristall- und Elektronenstruktur des Methyllithiums"
J. Organometal. Chem. 2 (1964) 197-205

[52] Switzer, M. E.; Wang, R.; Rettig, M. F.; Maki, A. H.
On the Electronic Ground States of Manganocene and 1,1'-Dimethylmanganocene"
J. Am. Chem. Soc. 96 (1974) 7669-7674

[53] Cotton, F. A.; Mague, J. T.
The Existence of the Re3Cl9 Cluster in Anhydrous Rhenium(III) Chloride and Its Persistence in Solutions of Rhenium(III) chloride"
Inorg. Chem . 3 (1964) 1402-1407

[54] Ihlenfeldt, W. D.
Computer gestützte Syntheseplanung durch Erkennung synthetisch nutzbarer Ähnlichkeit von Molekülen"
Dissertation, Technische Universität München (1991)

[55] Ihlenfeldt, W. D.; Gasteiger, J.
Hash Codes for the Identification and Classification of Molecular Structure Elements"
J. Comp. Chem. 15 (1994) 793-813

[56] Gasteiger, J.; Hutchings, M. G.
Quantification of Effective Polarizability. Applications to Studies of X-Ray Photoelectron Spectroscopy and Alkylamine Protonation"
J. Chem. Soc., Perkin Trans. 2 (1984) 559-564

[57] Hutchings, M. G.; Gasteiger, J.
Residual Electronegativity - Am Empirical Quantification of Polar Influences and its Application to the Proton Affinity of Amines"
Tertahedron Lett. 24 (1983) 2541-2544

[58] Gasteiger, J.; Saller, H.
Berechnung der Ladungsverteilung in konjugierten Systemen durch eine Quantifizierung des Mesomeriekonzeptes"
Angew. Chem. 97 (1985) 699-701

[59] Gasteiger, J.; Marsili, M.
Iterative Partial Equalization of Orbital Electronegativity - A Rapid Access to Atomic Charges"
Tetrahedron 36 (1980) 3219-3288

[60] Rafeiner, K.; Gasteiger, J.
Calculation of Heats of Formation for Organic Radicals and Cations"
In: Software Development in Chemistry 5, Gasteiger, J. (Hrsg.)
Springer-Verlag Heidelberg (1991) 69-75

[61] Fröhlich, A.
Modelle zur Beschreibung elektronischer Effekte in -Systemen und ihr Einsatz in der Modellierung der elektrophilen aromatischen Substitutiuon"
Dissertation, Technische Universität München (1993)

[62] Elschenbroich, C.; Salzer, A.
Organometallchemie"
Teubner, Stuttgart (1988) S. 271

[63] Young, J. F.; Osborne, J. A.; Jardine, F. H.; Wilkinson, G.
Hydride Intermediates in Homogenous Hydrogenation Reactions of Olefins and Acetylenes using Rhodium Catalysts"
Chem. Comm. 131 (1965) 131-132

[64] Gasteiger, J.; Hondelmann, U.; Röse, P.; Witzenbichler, W.
Computer-assisted Prediction of the Degradation of Chemicals: Hydrolysis of Amides and Phenylureas"
J. Chem. Soc. Perkin Trans. 2 (1995) 193-204

[65] Randic, M.
Enumeration of the Kekulé Structures in conjugated Hydrocarbons"
J. Chem. Soc. Faraday Trans. II (1976) 232-243

[66] Dzonova-Jerman-Blazic, B.; Trinajstic, N.
Computer-aided Enumeration and Generation of the Kekulé Structures in Conjugated Hydrocarbons"
Comput. Chem. 6 (1982) 121-132

[67] Klein, O. J.; Randic, M
Innate Freedom of a Graph"
J. Comput. Chem . 8 (1987) 516-521

[68] Randic M.; Trinajstic, N.
Conjugation and Aromaticity of Corannulenes"
J. Am. Chem. Soc. 106 (1984) 4428-4434

[69] Kearsley, S. K.
A Quick Robust Method for Assigning a Kekulé Structure"
Comput. Chem. 17 (1993) 1-10

[70] Hansen, P. Z.
Assigning a Kekulé Structure to a Conjugated Molecule"
Comput. Chem. 19 (1995) 21-26

[71] Specinfo, erhältlich von Chemical Conepts Weinheim.

[72] Stroustrup, B.
Die C++-Programmiersprache"
Addison-Wesley, Bonn (1992)

[73] Booch, G.
Object Oriented Design with Applications"
Benjamin/Cummings, Redwood City, CA (1991)

[74] Martin, R. C.
Designing Object-Oriented C++ Applications Using the Booch Method"
Prentice-Hall, Englewood Cliffs, N.J. (1995)

[75] Das Gnu Projekt der Free Software Foundation
http://www.gnu.ai.mit.edu

[76] Sorkau, E.
Ringerkennung in chemischen Strukturen mit dem Computer"
Wiss. Z. Tech. Hochsch. Leuna-Merseburg 27 (1985) 765-770

[77] Gasteiger, J.; Hutchings, M. G.; Saller, H.; Löw, P.
Prediction of Chemical Reacitivty and Design of Organic Synthesis"
In: Chemical Structures - The International Language of Chemistry, Warr, W. A. (Hrsg.)
Springer-Verlag, Heidelberg (1988) 344-359

[78] Ousterhout, J. K.
Tcl and the Tk Toolkit
Addison-Wesley (1984)

[79] Höllering, R.
Das wissensbasierte Reaktionsvorhersagesystem EROS7."
Manual (1997).

[80] Fleming, Jan
Grenzorbitale und Reaktionen organischer Verbindungen"
VCH Weinheim (1988)



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Diese Arbeit ist Teil der Dissertationen unter http://www2.chemie.uni-erlangen.de/services/dissonline/