Molecular Simulation

Research notes on molecular simulation methods, covering classical molecular dynamics, interatomic potentials, 3D conformer generation, and neural network potentials.

Classical Potentials and Simulation Methods – EAM, Stillinger-Weber, Lennard-Jones, umbrella sampling, and foundational MD algorithms
Surface Catalysis and Diffusion – Catalytic oscillations, adatom diffusion, and self-diffusion on metal surfaces
Neural Network Potentials and Modern Methods – MLIPs, equivariant architectures, atom-density representations, and foundation models

Neural Network Potentials and Modern Methods

Machine learning interatomic potentials, equivariant architectures, atom-density representations, and foundation models for molecular simulation.

Classical Potentials and Simulation Methods

Classical interatomic potentials, molecular dynamics algorithms, and foundational simulation techniques from the 1930s through the 1990s.

Surface Catalysis and Diffusion

Surface catalysis, adatom diffusion, self-diffusion mechanisms, and kinetic modeling on metal surfaces.