Professor Amalendu Chandra

Our research interests include studies of equilibrium and dynamical behaviour of complex molecular liquids and ionic solutions in bulk, at interfaces and in confined environments and also of molecular clusters based on theoretical and computational methods. We have been working on

(i) Structure and dynamics of hydrogen bonds and their relations to vibrational spectral diffusion in associated liquids,
(ii) Molecular and collective dynamics and dielectric decrement of electrolyte solutions at high ion concentrations,
(iii) Structure, dynamics and polarity of molecular liquids at solid-liquid and liquid-vapour interfaces and in confined environment, (iv) Behaviour of molecular solutions under extreme conditions,
(v) Hydration and translocation of protonic defects in aqueous systems and
(vi) Electron localization in molecular liquids and clusters. Our work includes both development of theories based on modern statistical mechanical methods as well as applications of state-of-the-art simulation techniques.

      Studies of hydrogen bond dynamics in associated liquids constitute a major area of our research in recent years. We showed how the presence of ions affects the structure and dynamics of hydrogen bonds in aqueous systems. Very recently, we have gone beyond the use of pair potentials and has used the technique of Car-Parrinello molecular dynamics to study the relaxation of hydrogen bonds and associated vibrational spectral diffusion in aqueous and other associated liquids from first principles without using any pair potentials. We have established the connections of observed spectral diffusion to underlying molecular dynamics of water molecules from first principles calculations.