33 citations · 95 across the 5 of their papers we have counts for
5 papers
Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides
Arun Mannodi-Kanakkithodi, Michael Y. Toriyama, Fatih G. Sen +3
The ability to predict the likelihood of impurity incorporation and their electronic energy levels in semiconductors is crucial for controlling its conductivity, and thus the semic…
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…