Assessment of Various Density Functional Theory Methods for Finding Accurate Structures of Actinide Complexes
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DOI: 10.3390/molecules27051500
Abstract: Density functional theory (DFT) is a widely used computational method for predicting the physical and chemical properties of metals and organometals. As the number of electrons and orbitals in an atom increases, DFT calculations for… read more here.
Keywords: theory; functional theory; structures actinide; actinide complexes ... See more keywords