A general method has been developed to predict the structures of molecular crystals. A constant-pressure Molecular Dynamics technique is employed in the search of candidate structures. For pyrimidine, a slight difficulty was observed under the atom-atom potentials employed here.
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Original Title
Nobuo Tajima et al- A Heuristic Molecular-Dynamics Approach for the Prediction of a Molecular Crystal Structure
A general method has been developed to predict the structures of molecular crystals. A constant-pressure Molecular Dynamics technique is employed in the search of candidate structures. For pyrimidine, a slight difficulty was observed under the atom-atom potentials employed here.
A general method has been developed to predict the structures of molecular crystals. A constant-pressure Molecular Dynamics technique is employed in the search of candidate structures. For pyrimidine, a slight difficulty was observed under the atom-atom potentials employed here.
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