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Covers the molecular dynamics simulation of liquid argon using Lennard-Jones potential and focuses on equilibration and velocity distribution at equilibrium.
Explores the applications and challenges of Neural Quantum States in computational quantum science, including frustrated spins and quantum chemistry mappings.
Covers different types of atomic and molecular bonds and their effects on material properties, including ionic, covalent, metallic, and intermolecular bonds.
Covers classical force fields, molecular dynamics simulations, and supramolecular properties, including intramolecular and intermolecular interactions.
