The investigation of electrochemical interfaces has become a cornerstone in understanding energy conversion, storage and catalysis. By employing molecular dynamics simulations alongside quantum ...
Molecular dynamics (MD) simulations have emerged as a pivotal tool in elucidating the complex processes that govern polymer crystallisation and the resultant mechanical properties. By simulating the ...
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 ...
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