Explores basis set solutions for the time-dependent Schrödinger equation with a time-dependent Hamiltonian, including special cases like Gaussian wave packets.
Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.
Explores Computational Molecular Design, focusing on Mathematical Theory, High Performance Computing, and In Vivo Experiments, with an emphasis on quantum chemistry and electron dynamics.
Covers classical force fields, molecular dynamics simulations, and supramolecular properties, including intramolecular and intermolecular interactions.
Explores Molecular Dynamics simulations for studying cement materials and diffusion processes, covering algorithms, force fields, data analysis, and recommended resources.
Explores the evolution of biomolecular simulations, emphasizing accurate models, increased sampling, and the transformative role of simulations in predicting experimental outcomes.
Covers theory and practical applications of protein folding simulations using molecular dynamics, focusing on solvent effects and analysis of folding dynamics.
Explores the quasi-stationary distribution approach in molecular dynamics modeling, covering Langevin dynamics, metastability, and kinetic Monte Carlo models.
Covers the molecular dynamics simulation of liquid argon using Lennard-Jones potential and focuses on equilibration and velocity distribution at equilibrium.
