बायोकैमिस्ट्री और फार्माकोलॉजी: ओपन एक्सेस
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अमूर्त

An Optimization Model of Molecular Voronoi Cells in Computational Chemistry

Jiapu Zhang

In computational chemistry or crystallography, we always meet the problem that requires distributing N particles in one square unit with the minimal neighbor distance. Sometimes this problem is with special or complex constraints. This short article will build a molecular optimization model for the problem, and then will show one example of the application of this model