PETRA: Software Package for the Calculation of Electronic and Thermochemical Properties of Organic Molecules
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The progress in the field of chemistry as a scientific discipline, especially in this century, has consisted in setting up models, concepts and rules so as to create order and understanding for the enormous amount of chemical observations and factknowledge regarding connectivity and reactions.
KeywordsOrganic Molecule Quantitative Structure Activity Relationship Proton Affinity Bond Dissociation Energy Quantitative Structure Activity Relationship
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- 1.J. Gasteiger, M.G. Hutchings, B. Christoph, L. Gann, C. Hiller, P. Löw, M. Marsili, H. Sailer and K. Yuki, Topics Curr. Chem., 137, 19 (1987).Google Scholar