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Page 1
Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?
Chem Sci. 2023 Jan 12;14(6):1491-1502. doi: 10.1039/d2sc05839a. eCollection 2023 Feb 8.
Chem Sci. 2023.
PMID: 36794199
Free PMC article.
Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States.
De Vetta M, Baig O, Steen D, Nogueira JJ, González L.
De Vetta M, et al. Among authors: baig o.
Molecules. 2018 Nov 9;23(11):2932. doi: 10.3390/molecules23112932.
Molecules. 2018.
PMID: 30424014
Free PMC article.
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The effect of N-heterocyclic carbene units on the absorption spectra of Fe(II) complexes: a challenge for theory.
Bokareva OS , Baig O , Al-Marri MJ , Kühn O , González L .
Bokareva OS , et al. Among authors: baig o.
Phys Chem Chem Phys. 2020 Dec 16;22(47):27605-27616. doi: 10.1039/d0cp04781c.
Phys Chem Chem Phys. 2020.
PMID: 33245303
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