Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols
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DOI: 10.3390/ijms23020621
Abstract: The present benchmark calculations testify to the validity of time-dependent density functional theory (TD-DFT) when exploring the low-lying excited states potential energy surfaces of models of phenylalanine protein chains. Among three functionals suitable for systems… read more here.
Keywords: dft; phenylalanine protein; cc2 dft; excited states ... See more keywords