Gas Phase Entropy Prediction

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.

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C N O S F Cl Br I P
JSME Molecular Editor by Peter Ertl and Bruno Bienfait
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Paste the 3D structure of a molecule in .sdf format and press Predict

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Molecular Surface
Calculated Entropy (J/mol ยท K)
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