The Area-law of Molecular Entropy: Moving Beyond Harmonic Approximation
Calculating accurate entropy for a molecule can take thousands of CPU hours using molecular dynamics with molecular mechanics approximation (approximating the quantum mechanical interactions with a classical mechanical model. Here, we estimate molecular entropy using the area law (increase in the thermodynamic entropy of the molecule should be proportional to the increase in its area) and to this end use a molecular surface shape based approach to calculate gas phase entropy.