Solved and Unsolved Problems of Structural Chemistry

Milan Randić earned his PhD from the University of Cambridge, England. He founded the Theoretical Chemistry group at the Institute Rudjer Bošković in Zagreb, Croatia, in 1960. He joined the department of chemistry at the University of Zagreb in 1965 before leaving for the United States. He later joined the department of mathematics and computer science at Drake University, Des Moines, Iowa, until his retirement in 1999 as a distinguished professor. He has won several awards and pays annual visits to the Laboratory of Chemometrics, National Institute of Chemistry, Ljubljana, Slovenia. He is a member of the Croatian Academy of Sciences and Arts, an honorary member of the Slovenian Chemical Society, and an honorary member of the National Institute of Chemistry in Ljubljana, from which he received the Grand Pregel Award in 2010. In 2014 he reported the exact solution of the protein alignment problem, which had existed for 45 years. Marjana Novic is head of the Laboratory of Chemometrics at the National Institute of Chemistry, Ljubljana, Slovenia, and teaches chemometrics at the University of Ljubljana, where she earned her PhD from the Faculty of Chemistry and Chemical Technology in 1985. She started her career at the National Institute of Chemistry in Ljubljana, initially developing automated information systems for infrared and NMR spectroscopy. Her expertise includes the development of chemometrics methods, QSAR and ANN modeling, structural elucidation of transmembrane segments of membrane proteins, and innovative merging of chemometrics methods with molecular modeling, which facilitates effective drug design. Dejan Plavšić is a senior research scientist at the NMR Center at the Rudjer Bošković Institute, Zagreb, Croatia. He earned his PhD in chemistry from the University of Zagreb. His research interests are in mathematical chemistry, chemical graph theory and its applications, metal clusters, organometallic compounds, and catalysis. Since 2003 he has been interested in extending graphical and numerical characterizations to DNA, proteins, and proteome maps using graph theoretical tools, entering thus into bioinformatics. Two of his papers in this area have received recognition as being among the 50 Most Cited Papers in Chemical Physics Letters during the 2003–2007 period. He is also one of the initial founding members of the International Academy of Mathematical Chemistry. In 2006 he was the first recipient of the International Award Latium between Europe and the Mediterranean for Medicine, Physics, or Chemistry.

Introduction. Mathematical Chemistry. Graph Theory and Chemistry. Characteristic Polynomial. Structure–Activity. Molecular Descriptors. Partial Ordering. Novel Molecular Matrices. On Highly Similar Molecules. Aromaticity Revisited. Clar Aromatic Sextet. Renormalization in Chemistry. Graphical Bioinformatics. Beauties and Sleeping Beauties in Science. Appendices.