23 citations · 56 across the 8 of their papers we have counts for
9 papers
Fusing machine learning strategy with density functional theory to hasten the discovery of MXenes for hydrogen generation
B. Moses Abraham, Priyanka Sinha, Prosun Halder +1
The complexity of the topological and combinatorial configuration space of MXenes can give rise to gigantic design challenges that cannot be addressed through traditional experimen…
Accelerating the Discovery of g-CN-Supported Single Atom Catalysts for Hydrogen Evolution Reaction: A Combined DFT and Machine Learning Strategy
M. V. Jyothirmai, D. Roshini, B. Moses Abraham +1
Two-dimensional materials supported by single atom catalysis (SACs) are foreseen to replace platinum for large-scale industrial scalability of sustainable hydrogen generation. Here…
Homogeneous Nucleation of Sheared Liquids: Advances and Insights from Simulations and Theory
Amrita Goswami, Jayant K. Singh
One of the most ubiquitous and technologically important phenomena in nature is the nucleation of homogeneous flowing systems. The microscopic effects of shear on a nucleating syst…
On the phase behaviour of pure PSPC and PEGylated multi-component lipid and their interaction with Paclitaxel: An all-atom MD study
Prantar Dutta, Debabrata Pramanik, Jayant K. Singh
The study of the structural behaviour of pure and multi-component lipids at various temperatures and the interaction of these multi-component lipids with pharmaceutically important…
Universal Nucleation Behaviour of Sheared Systems
Amrita Goswami, Indranil Saha Dalal, Jayant K. Singh
Using molecular simulations and a modified Classical Nucleation Theory, we study the nucleation, under flow, of a variety of liquids: different water models, Lennard-Jones and hard…
Seeding Method for Ice Nucleation under Shear
Amrita Goswami, Indranil Saha Dalal, Jayant K. Singh
Hydrodynamic flow can have complex and far-reaching consequences on the rate of homogenous nucleation. We present a general formalism for calculating the nucleation rates of simply…