Amalendu Chandra

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Keywords: Hydration of bromide ions Hydrogen bond dynamics Vibrational spectral diffusion Escape dynamics of water Diffusion Orientational relaxation First principles simulation Time series analysis a b s t r a c t A theoretical study of vibrational spectral diffusion in aqueous NaBr solutions is presented by means of ab initio molecular dynamics(More)
Voids in a medium are defined as the regions that are located outside an appropriately defined occupied space associated with molecules. Dynamical properties like diffusion can be related to the structure and distribution of voids present in the medium. This work deals with an analysis of voids and diffusion in liquid ammonia. The analysis of voids is done(More)
Molecular dynamics simulations of charged and neutral solutes in dimethyl sulfoxide (DMSO)-chloroform mixtures reveal pronounced nonideality in the solute diffusion with changes of composition of the mixtures. The diffusion coefficient of the anionic solute first decreases, passes through a minimum at DMSO mole fraction of about 0.50, and then increases to(More)
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia 1 Abstract The ammonia dimer (NH 3) 2 has been investigated using high–level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without(More)
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