567 citations · 662 across the 5 of their papers we have counts for
5 papers
Comparing optimization strategies for force field parameterization
Fatih G. Sen, Badri Narayanan, Jeffrey Larson +7
Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability…
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…
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…
Describing the diverse geometries of gold from nanoclusters to bulk-- a first-principles based hybrid bond order potential
Badri Narayanan, Alper Kinaci, Fatih G. Sen +4
Molecular dynamics simulations using empirical force fields (EFFs) are crucial for gaining fundamental insights into atomic structure and long timescale dynamics of Au nanoclusters…
Assessment of the Thermal Conductivity of BN-C Nanostructures
Alper Kinaci, Justin B. Haskins, Cem Sevik +1
Chemical and structural diversity present in hexagonal boron nitride ((h-BN) and graphene hybrid nanostructures provide new avenues for tuning various properties for their technolo…