Chemists of the University of Bonn developed a computational tool for the analysis of conformational entropies of flexible molecules. Their method enables the thermodynamic investigation of complicated chemical systems by combination of modern quantum chemical and classical models. In a successful attempt of simplifications, important contributions to the entropy can be calculated with minimal user intervention, even on standard desktop computers. The results are published in the journal Chemical Science and were highlighted as the “Pick of the Week” article.
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Source: Phys.org