Dr. Ganapati is a theoretical and computational materials scientist. His primary role is to carry out research by computer modelling and simulation of materials, membranes and sensors related to clean water technologies.
He uses a combination of classical and quantum molecular modelling, multi-scale simulations and mathematical modelling to gain insight into the fundamental processes occurring in materials utilizing high-performance computer facilities to perform the calculations.
He also provides computational support to facilitate the activities of other members and collaborators in the centre.
His current research interests are:
(i) Simulation of the properties of nanomaterials and other materials relevant to clean water and sensing.
(ii) Computational prediction, design and synthesis of new materials related to clean water.
(iii) Applications of mathematical modelling and data science in both materials and clean water technologies, water quality and water related processes.
(iv) Developing software and simulation methods, and models to enable the above objectives.
Dr. Ganapati Natarajan studied M. Sci Natural Sciences (physics) at Trinity College, Cambridge, UK, and followed this with a Ph. D in Chemistry also from the University of Cambridge, UK. His Ph. D thesis was on computational studies of photoinduced effects in amorphous arsenic sulphide.
His postdoctoral work on the structure and properties of monolayer-protected noble metal clusters, was carried out at the DST Unit of Nanoscience, Department of Chemistry, IIT Madras, and involved an extensive collaboration with a large experimental nanomaterials group.
He has co-authored 27 research publications many of them in high-impact Chemistry, Physics and Interdisciplinary science journals (including Nature Communications, JACS and Science Advances) with 700+ citations and h-index of 14.
- Showed that the newly discovered reactions between gold and silver nanoparticles are energetically feasible by quantum-chemical calculations of the thermodynamics and elucidated the reaction mechanism by molecular docking studies in collaboration with the experimental group at, IIT Madras. He also contributed to the mechanism of the isotopic exchange in silver nanoparticles.
- Developed a new unified structural viewpoint of the archetypal Au25(SR)18 nanocluster based on interlocked ring topology (Borromean Rings) which explained its very high structural stability. He also developed a structure-based nomenclature for identifying and naming modifications in this class of nanomaterials.
- Computed the structural, electronic and optical properties of supramolecular adducts and dimers of gold and silver nanoclusters.
- Verified the structure of the bent keto tautomer of curcumin, for which no crystal structure is available, by comparison of theoretical modelling with experimental collision cross-section results.
- Created realistic models of a-As2S3 using ab initio molecular dynamics and studied their structural, electronic, and vibrational properties. Elucidated the mechanism of photo-induced structural changes in amorphous arsenic sulphide by analysis of atypical structural features. The electronic and vibrational properties of these
sites of localisation such as defects and molecular fragments were examined in the context of photoexcitation. A new type of quasi-crystalline inter-layer structural unit in the glass was identified which could play a central role in these photo-induced effects. (PhD)
- Identified the light-induced two-coordinated arsenic centre defect in the a-As2S3 by combination of EPR calculations. (PhD thesis)
- Modelled the mechanism of the universal Boson Peak phenomenon in glasses in terms of the level-repelling effects using tight-binding models of disordered atomic vibrations. (Master’s thesis)