Reliable Computational Prediction of the Supramolecular Ordering of Complex Molecules under Electrochemical Conditions
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DOI: 10.1021/acs.jctc.9b01251
Abstract: We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide reference data for the energies… read more here.
Keywords: electrochemical conditions; ordering complex; prediction supramolecular; computational prediction ... See more keywords