Predictive Models for HOMO and LUMO Energies of N‐Donor Heterocycles as Ligands for Lanthanides Separation
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DOI: 10.1002/minf.201800025
Abstract: Quantum chemical calculations combined with QSPR methodology reveal challenging perspectives for the solution of a number of fundamental and applied problems. In this work, we performed the PM7 and DFT calculations and QSPR modeling of… read more here.
Keywords: lumo energies; donor heterocycles; training set; separation ... See more keywords