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Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
Nemykin VN, Hadt RG, Belosludov RV, Mizuseki H, Kawazoe Y. Nemykin VN, et al. Among authors: hadt rg. J Phys Chem A. 2007 Dec 20;111(50):12901-13. doi: 10.1021/jp0759731. Epub 2007 Nov 16. J Phys Chem A. 2007. PMID: 18004829
Mechanism of selective benzene hydroxylation catalyzed by iron-containing zeolites.
Snyder BER, Bols ML, Rhoda HM, Vanelderen P, Böttger LH, Braun A, Yan JJ, Hadt RG, Babicz JT Jr, Hu MY, Zhao J, Alp EE, Hedman B, Hodgson KO, Schoonheydt RA, Sels BF, Solomon EI. Snyder BER, et al. Among authors: hadt rg. Proc Natl Acad Sci U S A. 2018 Nov 27;115(48):12124-12129. doi: 10.1073/pnas.1813849115. Epub 2018 Nov 14. Proc Natl Acad Sci U S A. 2018. PMID: 30429333 Free PMC article.
Electron-transfer processes in metal-free tetraferrocenylporphyrin. Understanding internal interactions to access mixed-valence States potentially useful for quantum cellular automata.
Nemykin VN, Rohde GT, Barrett CD, Hadt RG, Bizzarri C, Galloni P, Floris B, Nowik I, Herber RH, Marrani AG, Zanoni R, Loim NM. Nemykin VN, et al. Among authors: hadt rg. J Am Chem Soc. 2009 Oct 21;131(41):14969-78. doi: 10.1021/ja905310h. J Am Chem Soc. 2009. PMID: 19772340
72 results