Desiraju's contribution to the subject of crystal engineering has focus on the concept of the supramolecular synthon, which is a small sub-structural unit that is an adequate enough representation of the entire crystal structure of a molecular solid. The major problem in crystal engineering is that the prediction of a crystal structure from a molecular structure is very difficult and not easily derivable from functional groups. Identification of supramolecular synthons simplifies this otherwise intractable problem. The supramolecular synthon concept is now widely used by crystal engineers in the design of molecular crystals and pharmaceutical co-crystals, which are important from scientific and commercial viewpoints. Crystal engineering is effectively like supramolecular synthesis in the solid state, and there is a direct analogy between the supramolecular synthon of Desiraju and the molecular synthon that was proposed for organic synthesis by E. J. Corey. Desiraju's second area of contribution focuses on weakly activated groups like the C-H group can act as donors of hydrogen bonds in molecular and biomolecular systems. These weak hydrogen bonds had been discussed sporadically since the 1930s, but it was only after the 1980s that the idea of a weakly activated group forming hydrogen bonds gained acceptance in the chemical community. Desiraju was among the few structural chemists who argued in those early days that the C-H...O and other weak interactions have a hydrogen bond character. Desiraju has authored around 425 research papers and a total of 483 publications as given in the Web of Science. In addition to the three books on crystal engineering and hydrogen bonding, he has edited three multi-author books on these topics in structural chemistry. He has guided the PhD work of nearly 40 students over the past 38 years.
General writing
Desiraju has authored several commentaries on science, the evolution of chemistry as a subject, emergence and complexity, and research habits and practices in various cultures. He has also written articles about the state of science education and research in India,, and about the current status of chemistry research in India, where he has identified problems and suggested solutions in situations that are, in part, expected in a country that is rooted in the traditional but yet aspires for the contemporary. Desiraju strongly believes that if a sense of "Indian-ness" is inculcated in Indian students and young scientists, a modern competitive spirit and adherence to professionalism will enter the education and research area of India automatically. He feels that this essential spirit is now largely lacking and that it is the chief cause of the present sluggishness in our R&D sectors. More is given in his web page at desiraju.in
ISI Ratings
His has written three books. His first book on crystal engineering has around 3000 cites. His second book on the weak hydrogen bond has around 5000 cites. His third book is a textbook on crystal engineering and is co-authored with J. J. Vittal and A. Ramanan. His 1995 review in Angewandte Chemie has been cited more than 3800 times and is the paper with the second largest number of citations from India. Five of his 482 publications have been cited 1000 or more times, 13 over 500, 37 over 200, and 70 over 100. As of November 2019, he has an h-index of 84 in Web of Science and this makes him the second most highly cited scientist in India, and the one with the highest m-index.