These atoms are bonded covalently, forming a bent structure. Due to its bent shape and the differences in electronegativity ...

These force fields, based on the concept of electronegativity equalization, are proving to be an excellent basis for the development of a new generation of polarizable force fields.

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A next generation quantum chemistry and crystallography program and library. Note: occ is in early development, and is undergoing substantial changes regularly - it is not stable, and features are ...

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.