140 citations · 168 across the 6 of their papers we have counts for
6 papers
Memory Control of Ice Growth During Non-Equilibrium Freezing of Water
Abhigyan Hazarika, Sudeep N. Punnathanam, Biman Bagchi +1
Freezing of supercooled water is a classic non-equilibrium problem, yet the influence of thermal history on crystallization remains unclear. Using molecular dynamics simulations wi…
MLIP Studio: An Open Platform for Interactive Benchmarking and Atomistic Simulations Using Machine Learning Interatomic Potentials
Manas Sharma, Sudeep Punnathanam, Ananth Govind Rajan
Universal machine learning interatomic potentials (MLIPs) are foundation AI models transforming atomistic simulations, but their practical use remains hindered by fragmented softwa…
Tailored Vapor Deposition Unlocks Large-Grain, Wafer-Scale Epitaxial Growth of 2D Magnetic CrCl3
Vivek Kumar, Abhishek Jangid, Manas Sharma +10
Two-dimensional magnetic materials (2D-MM) are an exciting playground for fundamental research, and for spintronics and quantum sensing. However, their large-grain large-area synth…
Modeling of effective interactions between ligand coated nanoparticles through symmetry functions
Dinesh Chintha, Shivanand Kumar Veesam, Emanuele Boattini +2
Ligand coated nanoparticles are complex objects consisting of a metallic or semiconductor core with organic ligands grafted on their surface. These organic ligands provide stabilit…
Modeling of many-body interactions between elastic spheres through symmetry functions
Emanuele Boattini, Nina Bezem, Sudeep N. Punnathanam +2
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on…
Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study
Brandon C. Wood, Shreyas Y. Bhide, Debosruti Dutta +5
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations t…