36 citations · 49 across the 4 of their papers we have counts for
4 papers
On the Boroxol Ring Fraction in Melt-Quenched BO Glass
Debendra Meher, Nikhil V. S. Avula, Sundaram Balasubramanian
An atomistic structural model for melt-quenched BO glass has eluded the simulation community so far. The difficulty lies in the abundance of the six-membered boroxol rings…
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…