A contribution from IQFR with a book chapter in "Frontiers in Computational Chemistry" includes a revision of innovative computational methodologies in electronic structure of matter

 A collaboration between the IQFR-CSIC, the IQM-CSIC, Texas A&M University (USA) and the Institute of Chemical-Physics and Theory of Athens (Greece) has contributed with Chapter 6 of the book "Frontiers of Computational Chemistry" (2022 ) with title "Progress in Computational Methods of Electronic Structure: From Small Molecules to Large Molecular Systems of Biological Significance". In this chapter, the most innovative and original electronic structure calculation methodologies are reviewed and applied to the electronic structure and reactivity of all-nitrogen azoles and pyridines with the replacement of carbon atoms by boron and hydrogen atoms, maintaining the systems isoelectronic. Among other new features of these new molecules, new tautomers appear both in rings of 5 and 6 atoms. The reaction profiles between the different new tautomers have also been studied.