125 citations · 461 across the 17 of their papers we have counts for
3 papers · 1 filter
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…
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…