Chandrasekhar is known to have worked extensively on the structure and bonding of organic molecules and their implications on chemical reactivity.[8] His later researches were on the quantification of electronic effects, prediction of structures and energies and the computation of their molecular properties and his studies have reportedly widened the understanding of negative hyperconjugation in organic, organometallic and inorganic systems and captodative stabilization and distonic effect in radical ions.[3] He has published his researches by way of chapters contributed to three books and several peer-reviewed articles;[9] the online repository of Indian Academy of Sciences has listed 151 of them.[10] He served as an elected member of the World Association of Theoretical and Computational Chemists from 1996 to 2005[11] and has been associated with Resonance and Journal of Science Education as an associate editor and with Current Science and Proceedings of Chemical Sciences as a member of their editorial boards.[3]