Barrozo A - Search Results

1

Ligand-based electronic effects on the electrocatalytic hydrogen production by thiosemicarbazone nickel complexes.

Papadakis M, Barrozo A, Straistari T, Queyriaux N, Putri A, Fize J, Giorgi M, Réglier M, Massin J, Hardré R, Orio M. Papadakis M, et al. Among authors: barrozo a. Dalton Trans. 2020 Apr 28;49(16):5064-5073. doi: 10.1039/c9dt04775a. Dalton Trans. 2020. PMID: 32159540

2

From Ligand- to Metal-centered Reactivity: Metal Substitution Effect in Thiosemicarbazone-based Complexes for H₂ Production.

Barrozo A, Orio M. Barrozo A, et al. Chemphyschem. 2022 May 4;23(9):e202200056. doi: 10.1002/cphc.202200056. Epub 2022 Mar 25. Chemphyschem. 2022. PMID: 35213068

3

Unraveling the catalytic mechanisms of H₂ production with thiosemicarbazone nickel complexes.

Barrozo A, Orio M. Barrozo A, et al. RSC Adv. 2021 Jan 27;11(9):5232-5238. doi: 10.1039/d0ra10212a. eCollection 2021 Jan 25. RSC Adv. 2021. PMID: 35424428 Free PMC article.

4

Hydrogen evolution reaction mediated by an all-sulfur trinuclear nickel complex.

Pieri C , Bhattacharjee A , Barrozo A , Faure B , Giorgi M , Fize J , Réglier M , Field M , Orio M , Artero V , Hardré R . Pieri C , et al. Among authors: barrozo a. Chem Commun (Camb). 2020 Sep 25;56(75):11106-11109. doi: 10.1039/d0cc04174b. Epub 2020 Aug 19. Chem Commun (Camb). 2020. PMID: 32812950

5

Molecular Electrocatalysts for the Hydrogen Evolution Reaction: Input from Quantum Chemistry.

Barrozo A, Orio M. Barrozo A, et al. ChemSusChem. 2019 Nov 22;12(22):4905-4915. doi: 10.1002/cssc.201901828. Epub 2019 Oct 29. ChemSusChem. 2019. PMID: 31557393 Review.

6

Force field independent metal parameters using a nonbonded dummy model.

Duarte F, Bauer P, Barrozo A, Amrein BA, Purg M, Aqvist J, Kamerlin SC. Duarte F, et al. Among authors: barrozo a. J Phys Chem B. 2014 Apr 24;118(16):4351-62. doi: 10.1021/jp501737x. Epub 2014 Apr 15. J Phys Chem B. 2014. PMID: 24670003 Free PMC article.

7

Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily.

Barrozo A, Duarte F, Bauer P, Carvalho AT, Kamerlin SC. Barrozo A, et al. J Am Chem Soc. 2015 Jul 22;137(28):9061-76. doi: 10.1021/jacs.5b03945. Epub 2015 Jul 10. J Am Chem Soc. 2015. PMID: 26091851 Free PMC article.

8

Computational protein engineering: bridging the gap between rational design and laboratory evolution.

Barrozo A, Borstnar R, Marloie G, Kamerlin SC. Barrozo A, et al. Int J Mol Sci. 2012 Sep 28;13(10):12428-60. doi: 10.3390/ijms131012428. Int J Mol Sci. 2012. PMID: 23202907 Free PMC article. Review.

9

Challenges in computational studies of enzyme structure, function and dynamics.

Carvalho AT, Barrozo A, Doron D, Kilshtain AV, Major DT, Kamerlin SC. Carvalho AT, et al. Among authors: barrozo a. J Mol Graph Model. 2014 Nov;54:62-79. doi: 10.1016/j.jmgm.2014.09.003. Epub 2014 Sep 28. J Mol Graph Model. 2014. PMID: 25306098 Free article.

10

Computer simulations of the catalytic mechanism of wild-type and mutant β-phosphoglucomutase.

Barrozo A, Liao Q, Esguerra M, Marloie G, Florián J, Williams NH, Kamerlin SCL. Barrozo A, et al. Org Biomol Chem. 2018 Mar 28;16(12):2060-2073. doi: 10.1039/c8ob00312b. Epub 2018 Mar 6. Org Biomol Chem. 2018. PMID: 29508879 Free article.

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