Molecular mechanics modelling of amorphous silicon oxycarbide clusters by bottom-up approach
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DOI: 10.1016/j.molstruc.2020.127930
Abstract: Abstract In this work, a large data set of SiCO amorphous clusters was created from predefined primary building units (PBUs), connected statistically using custom made Python interface to GULP program and employing ReaxFF force field.… read more here.
Keywords: bottom approach; molecular mechanics; mechanics modelling; modelling amorphous ... See more keywords