Computer-assisted reaction prediction and synthesis design
- 31 December 1990
- journal article
- Published by Elsevier in Analytica Chimica Acta
- Vol. 235, 65-75
- https://doi.org/10.1016/s0003-2670(00)82062-0
Abstract
No abstract availableKeywords
This publication has 13 references indexed in Scilit:
- EROS A computer program for generating sequences of reactionsPublished by Springer Nature ,2006
- Multidimensional explorations into chemical reactivity: the reactivity spaceJournal of Molecular Graphics, 1988
- A new treatment of chemical reactivity: Development of EROS, an expert system for reaction prediction and synthesis designPublished by Springer Nature ,1987
- Elucidating chemical reactivity by pattern recognition methodsAnalytica Chimica Acta, 1986
- Berechnung der Ladungsverteilung in konjugierten Systemen durch eine Quantifizierung des MesomeriekonzeptesAngewandte Chemie, 1985
- Calculation of the Charge Distribution in Conjugated Systems by a Quantification of the Resonance ConceptAngewandte Chemie International Edition in English, 1985
- Quantification of effective polarisability. Applications to studies of X-ray photoelectron spectroscopy and alkylamine protonationJournal of the Chemical Society, Perkin Transactions 2, 1984
- Residual electronegativity - an empirical quantification of polar influences and its application to the proton affinity of aminesTetrahedron Letters, 1983
- Iterative partial equalization of orbital electronegativity—a rapid access to atomic chargesTetrahedron, 1980
- Automatic estimation of heats of atomization and heats of reactionTetrahedron, 1979