A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations
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DOI: 10.1002/qua.26133
Abstract: Topological Data Analysis (TDA) is a powerful mathematical theory, largely unexplored in theoretical chemistry. In this work we demonstrate how TDA provides new insights into topological features of electron densities and reduced density gradients, by… read more here.
Keywords: chemistry; analysis; analysis perspective; perspective noncovalent ... See more keywords