Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...
Machine learning is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...
The formation of ice from supercooled water is a process that underpins natural phenomena ranging from cloud formation and climate regulation to technological applications such as cryopreservation.
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