Lista de

DFT calculation
10
"NO disproportionation by a {RhNO}9 pincer-type complex" (2017) Gaviglio, C.; Pellegrino, J.; Milstein, D.; Doctorovich, F. Dalton Transactions. 46(48):16878-16884
"Alkylation of 2- and 3-alkoxycarbonyl-4-quinolinones. DFT study on the regioselectivity" (2017) Shmidt, M.S.;Arroyo Mañez, P.;Stortz, C.A. (...)Blanco, M.M. Journal of Molecular Structure. 1128:142-150
"Exploring the localized to delocalized transition in non-symmetric bimetallic ruthenium polypyridines" (2017) Oviedo, P.S.; Pieslinger, G.E.; Cadranel, A.; Baraldo, L.M. Dalton Transactions. 46(45):15757-15768
"Synthesis, characterization, X-ray crystal structure, DFT calculation, DNA binding, and antimicrobial assays of two new mixed-ligand copper(II) complexes" (2015) Ebrahimipour, S.Y.;Sheikhshoaie, I.;Mohamadi, M. (...)Mostafavi, A. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 142:410-422
"Synthesis, characterization, X-ray crystal structure, DFT calculation, DNA binding, and antimicrobial assays of two new mixed-ligand copper(II) complexes" (2015) Ebrahimipour, S.Y.;Sheikhshoaie, I.;Mohamadi, M. (...)Mostafavi, A. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 142:410-422
"Ce-Pr mixed oxides as active supports for Water-gas Shift reaction: Experimental and density functional theory characterization" (2014) Poggio-Fraccari, E.; Irigoyen, B.; Baronetti, G.; Mariño, F. Applied Catalysis A: General. 485:123-132
"Successful stabilization of the elusive species {FeNO}8 in a heme model" (2010) Pellegrino, J.; Bari, S.E.; Bikiel, D.E.; Doctorovich, F. Journal of the American Chemical Society. 132(3):989-995
"Rational design of covalently bridged [FeIII 2M IIO] clusters" (2010) Alborés, P.; Rentschler, E. Dalton Transactions. 39(20):5005-5019
"Effects of the solvent and temperature on the 2:1 catechol-Al(III)-complex" (2007) Sancho, M.I.;Jubert, A.H.;Blanco, S.E. (...)Castro, E.A. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 68(2):387-393