Large-scale molecular dynamics simulations of nano-structured materials 

Molecular dynamics study of energetic materials 

Nanoindentation of silicon carbide and sulfur-induced embrittlement of nickel 

Quantum molecular dynamics simulations of hydrogen production and solar cells 

Neural network for molecular dynamics simulation and design of 2D materials 

Multimillion-to-billion atom molecular dynamics simulations of deformation, damage, nanoindentation, and fracture in silica glass and energetic materials 

Shock-induced poration, cholesterol flip-flop and small interfering RNA transfection in a phospholipid membrane: multimillion atom, microsecond molecular dynamics simulations 

Multi-scale quantum dynamics and machine learning for next generation energy applications 

Synthesis and properties study of Q1D semiconductor nanostructures 

High throughput computational framework for synthesis and accelerated discovery of dielectric polymer materials using polarizable reactive molecular dynamics and graph neural networks 

Nanomaterials under extreme environments: a study of structural and dynamic properties using reactive molecular dynamics simulations 

Hypervelocity impact damage in alumina 

Dynamics of wing cracks and nanoscale damage in silica glass 

Nanostructure interaction modeling and estimation for scalable nanomanufacturing 

Physics informed neural networks and electrostrictive cavitation in water 

Controlling electronic properties of two-dimensional quantum materials: simulation at the nexus of the classical and quantum computing eras 

Quantum molecular dynamics and machine learning for non-equilibrium processes in quantum materials 

Optical and electrical characterization of one-dimensional (1D) and two-dimensional (2D) nanostructures 

Light management in nanostructures: nanowire solar cells and optical epitaxial growth 

Thermal properties of silicon carbide and combustion mechanisms of aluminum nanoparticle