379 citations · 539 across the 8 of their papers we have counts for
8 papers
Slowly Quenched, High Pressure Glassy BO at DFT Accuracy
Debendra Meher, Nikhil V. S. Avula, Sundaram Balasubramanian
Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching…
Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials
Nikhil V. S. Avula, Michael L. Klein, Sundaram Balasubramanian
The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behav…
Building Robust Machine Learning Models for Small Chemical Science Data: The Case of Shear Viscosity
Nikhil V. S. Avula, Shivanand K. Veesam, Sudarshan Behera +1
Shear viscosity, though being a fundamental property of all liquids, is computationally expensive to estimate from equilibrium molecular dynamics simulations. Recently, Machine Lea…
Order-Disorder Transitions and Melting in a Helical Polymer Crystal: Molecular Dynamics Calculations of Poly(Ethylene Oxide)
M. Krishnan, S. Balasubramanian
Structural transitions and the melting behavior of crystalline poly(ethylene oxide),(CH2-CH2-O)n, (PEO) has been investigated using fully atomistic, constant pressure-constant temp…
Vibrational dynamics of solid poly(ethylene oxide)
M. Krishnan, S. Balasubramanian
Molecular dynamics (MD) simulations of crystalline poly(ethylene oxide) (PEO) have been carried out in order to study its vibrational properties. The vibrational density of states…
Dynamics of Bound and Free Water in an Aqueous Micellar Solution : Analysis of the Lifetime and Vibrational Frequencies of Hydrogen Bonds at a Complex Interface
Subrata Pal, Sundaram Balasubramanian, Biman Bagchi
In order to understand the nature and dynamics of interfacial water molecules on the surface of complex systems, large scale molecular dynamics simulations of an aqueous micelle of…