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The main crystallographic databases have increased in size substantially in the last few years and been joined by a free to use alternative. Results from the most recent crystal structure prediction exercise show that there has been a significant advance in the methods used. The principal...
This report describes the recent works on Conceptual Density Functional Theory (DFT) based reactivity descriptors used to predict the regioselectivity of large systems, biomolecular systems, in particular. The challenges of bio-systems, the large number of atoms and high structural flexibility,...
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