پتانسیل بین مولکولی وابسته به دما وابسته به داده ها از داده های کریستال است

Empirical temperature dependent force field (TDFF) is presented, which allows to predict effects of temperature on crystals structures. The superimposed structures of Aspirin I at 20 K and at 300 K demonstrate the accuracy of the developed approach. (104KB)