53 citations · 312 across the 35 of their papers we have counts for
5 papers · 1 filter
Ice grains grow by dissolution, ripening and grain boundary migration
Henry Chan, Mathew J Cherukara, Badri Narayanan +3
Despite the exponential growth in computing resources and the availability of a myriad of different theoretical water models, an accurate, yet computationally efficient molecular l…
Evolutionary optimization of a charge transfer ionic potential model for Ta/Ta-oxide hetero-interfaces
Kiran Sasikumar, Badri Narayanan, Mathew Cherukara +5
Tantalum, tantalum oxide and their hetero-interfaces are of tremendous technological interest in several applications spanning electronics, thermal management, catalysis and bioche…
Methodology of Parameterization of Molecular Mechanics Force Field From Quantum Chemistry Calculations using Genetic Algorithm: A case study of methanol
Ying Li, Hui Li, Maria K. Y. Chan +2
In molecular dynamics (MD) simulation, force field determines the capability of an individual model in capturing physical and chemistry properties. The method for generating proper…
In-situ 3D Imaging of Catalysis Induced Strain in Gold Nanoparticles
Andrew Ulvestad, Kiran Sasikumar, Jong Woo Kim +9
Multi-electron transfer processes, such as hydrogen and oxygen evolution reactions, are crucially important in energy and biological science but require favorable catalysts to achi…
Unraveling the Planar-Globular Transition in Gold Nanoclusters through Evolutionary Search
Alper Kinaci, Badri Narayanan, Fatih G. Sen +4
Au nanoclusters are of technological relevance for catalysis, photonics, sensors, and of fundamental scientific interest owing to planar to globular structural transformation at an…