Quantum molecular dynamics simulations of hydrogen production and solar cells 

Atomistic modeling of the mechanical properties of metallic glasses, nanoglasses, and their composites 

Supersonic flow study of a capsule geometry using large-eddy simulation 

Leafcutters: life simulation gameplay designed to evoke engagement with real-world subject matter 

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

Molecular simulation of adsorption 

Statistical mechanical study of molecular fluids: Perturbation theory and computer simulation. 

Molecular imaging data grid (MIDG) for multi-site small animal imaging research based on OGSA and IHE XDS-i 

Advanced liquid simulation techniques for computer graphics applications 

Dynamics of wing cracks and nanoscale damage in silica glass 

Shock sensitivity of energetic material and nanometric damage mechanisms in silica glass 

Investigating the evolution of gene networks through simulated populations 

Molecular orientation and structure of hydrogen bonds at water interfaces 

Molecular-scale studies of mechanical phenomena at the interface between two solid surfaces: from high performance friction to superlubricity and flash heating 

Asphaltene deposition during co₂ injection in enhanced oil recovery applications 

Physics informed neural networks and electrostrictive cavitation in water 

Nonlinear models for hippocampal synapses for multi-scale modeling 

Machine learning of DNA shape and spatial geometry 

Molecular dynamics study of energetic materials 

Organic solar cells: molecular electronic processes and device development 

Computational methods for fluorescence molecular tomography 

Prediction of peptides in formation of MHC class I - peptide - TCR complexes using molecular models and artificial intelligence 

Inference for stochastic models of molecular data 

A study of dispersive mixing and flow based lumping/delumping in gas injection processes 

Simulating genetic variant data for structured populations using an approximate coalescent algorithm