Bertini L - Search Results

1

A De Novo-Designed Type 3 Copper Protein Tunes Catechol Substrate Recognition and Reactivity.

Pirro F, La Gatta S, Arrigoni F, Famulari A, Maglio O, Del Vecchio P, Chiesa M, De Gioia L, Bertini L, Chino M, Nastri F, Lombardi A. Pirro F, et al. Among authors: bertini l. Angew Chem Int Ed Engl. 2023 Jan 2;62(1):e202211552. doi: 10.1002/anie.202211552. Epub 2022 Nov 29. Angew Chem Int Ed Engl. 2023. PMID: 36334012 Free article.

2

Time-dependent density functional theory study of Fe2(CO)9 low-lying electronic excited states.

Bertini L, Greco C, De Gioia L, Fantucci P. Bertini L, et al. J Phys Chem A. 2006 Nov 30;110(47):12900-7. doi: 10.1021/jp0646022. J Phys Chem A. 2006. PMID: 17125307

3

Insights into the mechanism of electrocatalytic hydrogen evolution mediated by Fe2(S2C3H6)(CO)6: the simplest functional model of the Fe-hydrogenase active site.

Greco C, Zampella G, Bertini L, Bruschi M, Fantucci P, De Gioia L. Greco C, et al. Among authors: bertini l. Inorg Chem. 2007 Jan 8;46(1):108-16. doi: 10.1021/ic061168+. Inorg Chem. 2007. PMID: 17198418

4

Structure and energetics of Fe2(CO)8 singlet and triplet electronic states.

Bertini L, Bruschi M, De Gioia L, Fantucci P. Bertini L, et al. J Phys Chem A. 2007 Dec 6;111(48):12152-62. doi: 10.1021/jp075343z. Epub 2007 Nov 8. J Phys Chem A. 2007. PMID: 17988105

5

DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site.

Bertini L, Greco C, De Gioia L, Fantucci P. Bertini L, et al. J Phys Chem A. 2009 May 14;113(19):5657-70. doi: 10.1021/jp809347h. J Phys Chem A. 2009. PMID: 19378958

6

Functionally relevant interplay between the Fe(4)S(4) cluster and CN(-) ligands in the active site of [FeFe]-hydrogenases.

Bruschi M, Greco C, Bertini L, Fantucci P, Ryde U, De Gioia L. Bruschi M, et al. Among authors: bertini l. J Am Chem Soc. 2010 Apr 14;132(14):4992-3. doi: 10.1021/ja1008773. J Am Chem Soc. 2010. PMID: 20302340

7

DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin.

Bertini L, Barbieri V, Fantucci P, De Gioia L, Zampella G. Bertini L, et al. Dalton Trans. 2011 Aug 14;40(30):7704-12. doi: 10.1039/c1dt10103j. Epub 2011 May 31. Dalton Trans. 2011. PMID: 21625716

8

Speciation of copper-peptide complexes in water solution using DFTB and DFT approaches: case of the [Cu(HGGG)(Py)] complex.

Bruschi M, Bertini L, Bonačić-Koutecký V, De Gioia L, Mitrić R, Zampella G, Fantucci P. Bruschi M, et al. Among authors: bertini l. J Phys Chem B. 2012 Jun 7;116(22):6250-60. doi: 10.1021/jp210409c. Epub 2012 May 23. J Phys Chem B. 2012. PMID: 22537307

9

Excited state properties of diiron dithiolate hydrides: implications in the unsensitized photocatalysis of H2 evolution.

Bertini L, Fantucci P, De Gioia L, Zampella G. Bertini L, et al. Inorg Chem. 2013 Sep 3;52(17):9826-41. doi: 10.1021/ic400818t. Epub 2013 Aug 16. Inorg Chem. 2013. PMID: 23952259

Density functional theory (DFT) and time-dependent DFT (TDDFT) have been used to investigate how visible light photons can excite an asymmetrically substituted diiron hydride, [Fe2(pdt)(mu-H)(CO)4dppv](+) (1(+), dppv = cis-1,2-C2H2(PPh2)2; pdt = 1,3-propanedithiolate), as well as …

Density functional theory (DFT) and time-dependent DFT (TDDFT) have been used to investigate how visible light photons can excite an asymmet …

10

Bromoperoxidase activity of amavadin dissected: a DFT investigation.

Zampella G, Bertini L, De Gioia L. Zampella G, et al. Among authors: bertini l. Chem Commun (Camb). 2014 Jan 11;50(3):304-7. doi: 10.1039/c3cc48162j. Epub 2013 Nov 14. Chem Commun (Camb). 2014. PMID: 24226102

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