Search Results - "Estiú, G."

Electrocatalytic reduction of CO2 by aza-macrocyclic complexes of Ni(II), Co(II), and Cu(II). Theoretical contribution to probable mechanisms by Isaacs, M., Canales, J.C., Aguirre, M.J., Estiú, G., Caruso, F., Ferraudi, G., Costamagna, J.

“…The electrocatalyzed reduction of carbon dioxide was investigated with cobalt(II), nickel(II) and copper(II) complexes of hexaaza-macrocycle ligands. The…”
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Blueprint for antimicrobial hit discovery targeting metabolic networks by Shen, Y, Liu, J, Estiu, G, Isin, B, Ahn, Y.Y, Lee, D.S, Barabási, A.L, Kapatral, V, Wiest, O, Oltvai, Z.N

“…Advances in genome analysis, network biology, and computational chemistry have the potential to revolutionize drug discovery by combining system-level…”
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Theoretical Investigation on the Electronic Structure of Pentacyano(L)ferrate(II) Complexes with NO+, NO, and NO- Ligands. Redox Interconversion, Protonation, and Cyanide-Releasing Reactions by González Lebrero, Mariano C, Scherlis, Damián A, Estiú, Guillermina L, Olabe, José A, Estrin, Darío A

“…Reaction pathways for the one- and two-electron reductions of [Fe(CN)5NO]2- have been investigated by means of a density functional theory (DFT) approach…”
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The interaction of water with clean palladium films: A thermal desorption and work function study by Heras, J.M, Estiú, G, Viscido, L

“…The adsorption–thermodesorption behavior of H 2O molecules on clean, thin polycrystalline Pd-films has been studied by means of work function (WF) and mass…”
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A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces by Zinola, C. F, Gomis-Bas, C, Estiú, G. L, Castro, E. A, Arvia, A. J

“…The geometries and binding energies of CO2 adsorbates on Pt(100) and Pt(111) cluster surfaces were calculated by means of an improved version of the extended…”
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Identification of novel bacterial histidine biosynthesis inhibitors using docking, ensemble rescoring, and whole-cell assays by Henriksen, S.T., Liu, J., Estiu, G., Oltvai, Z.N., Wiest, O.

“…The rapid spread on multidrug-resistant strains of Staphylococcus aureus requires not just novel treatment options, but the development of faster methods for…”
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Quantum Chemical Calculations of the Structures and Electronic Properties of N,N‘- Bis(3,5-dibromosalicylidene)-1,2-diaminobenzene and Its Cobalt(II) Complex. Origin of the Redox Activity of the Cobalt Complex by Estiú, G. L, Jubert, A. H, Costamagna, J, Vargas, J

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Synthesis, crystal structure, spectroscopic, thermogravimetric and theoretical characterization of Ni(II) and Zn(II) complexes with 4-chloro-2-nitrobenzenesulfonamide by Estiu, G., Chacón Villalba, M.E., Camí, G.E., Echeverria, G.A., Soria, D.B.

“…•Ni and Zn with 4-chloro-2-nitrobenzenesulfonamide complexes have been prepared.•The structure of the nickel complex was determined by X-Ray diffration…”
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Crystal structure, spectroscopy and theoretical studies of p-cyanobenzenosulfonamide and a Cu(II) complex by Camí, G.E., Chacón Villalba, M.E., Colinas, P., Echeverría, G.A., Estiu, G., Soria, D.B.

“…► p-Cyanobenzenosulfonamide and a new copper complex were prepared and characterized. ► The thermal behavior was investigated by thermogravimetric and…”
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Synthesis, thermogravimetric, spectroscopic and theoretical characterization of copper(II) complex with 4-chloro-2-nitrobenzenosulfonamide by Camí, G., Chacón Villalba, E., Di Santi, Y., Colinas, P., Estiu, G., Soria, D.B.

“…► 4-Chloro-2-nitrobenzenesulfonamide was characterized. ► [Cu(ClNbsa)2(NH3)2], has been prepared using the sulfonamide as ligand. ► The thermal behavior of…”
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Unfolding of the [Cu2(1,3-bis(9-methyl-1,10-phenanthrolin-2-yl)propane)2]2+ Helicate. Coupling of the Chlorocarbon Dehalogenation to the Unfolding Process by Lemus, L, Guerrero, J, Costamagna, J, Estiu, G, Ferraudi, G, Lappin, A. Graham, Oliver, A, Noll, B. C

“…A new helical dimeric copper(I) complex [Cu2(mphenpr)2](ClO4)2 where mphenpr is 1,3-bis(9-methyl-1,10-phenanthrolin-2-yl)propane has been prepared and…”
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Molecular modeling and QSAR analysis of the interaction of flavone derivatives with the benzodiazepine binding site of the GABA(A) receptor complex by Marder, M, Estiú, G, Blanch, L B, Viola, H, Wasowski, C, Medina, J H, Paladini, A C

“…A large number of structurally different classes of ligands, many of them sharing the main characteristics of the benzodiazepine (BDZ) nucleus, are active in…”
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Bis-bipyridine hexa-aza-macrocycle complexes of zinc(II) and nickel(II) and the catalytic reduction of carbon dioxide by Canales, J, Ramirez, J, Estiu, G, Costamagna, J

“…Aza-macrocyclic complexes have gained importance in catalysis for the activation of small molecules, like carbon dioxide. Bis-bipyridine hexa-aza-macrocycles…”
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INFLUENCE OF THE SOLVENT IN THE ELECTRONIC SPECTRA OF AZABIPYRIDINE MACROCYCLES OF ZINC(II) AND NICKEL(II) by Estiu, G., Canales, J., Ramirez, J., Costamagna, J.

“…The influence of the media on structural characteristics of bis-azabipyridil macrocyclic ligands and their Zn and Ni complexes is analyzed by means of quantum…”
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The cytoplasmic prolyl-tRNA synthetase of the malaria parasite is a dual-stage target of febrifugine and its analogs by Herman, Jonathan D, Pepper, Lauren R, Cortese, Joseph F, Estiu, Guillermina, Galinsky, Kevin, Zuzarte-Luis, Vanessa, Derbyshire, Emily R, Ribacke, Ulf, Lukens, Amanda K, Santos, Sofia A, Patel, Vishal, Clish, Clary B, Sullivan, Jr, William J, Zhou, Huihao, Bopp, Selina E, Schimmel, Paul, Lindquist, Susan, Clardy, Jon, Mota, Maria M, Keller, Tracy L, Whitman, Malcolm, Wiest, Olaf, Wirth, Dyann F, Mazitschek, Ralph

“…The emergence of drug resistance is a major limitation of current antimalarials. The discovery of new druggable targets and pathways including those that are…”
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A first step to the rational design of an organometallic catalyst: RhxHySnz(CH3)n by JUBERT, A. H, MICHELINI, M. C, ESTIU, G. L, FERRETTI, O. A

“…Geometry optimization procedures and electronic structure SCF/MRCI calculations of the intermediate neglect differential overlap (INDO) type are used to study…”
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A Quantum Chemical Approach to the Influence of Platinum Surface Structure on the Oxygen Electroreduction Reaction by Zinola, C. F, Arvia, A. J, Estiu, G. L, Castro, E. A

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The Hydrolysis of Urea and the Proficiency of Urease by Estiu, Guillermina, Merz, Kenneth M

“…We present the results of a computational study of the solution phase decomposition of urea, which provides insight into probable reaction pathways for the…”
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Pharmacophoric pattern of anti-epileptic sulfonamides and sulfamates. Theoretical study of the associated requirements by Barrios, I.A, Bruno-Blanch, L.E, Estiú, G.L

“…A pharmacophoric pattern of sulfonamides is presented, which concerns compounds structurally related to Topiramate (Top) with anti-convulsant activity against…”
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Enzymatic Catalysis of Urea Decomposition:  Elimination or Hydrolysis? by Estiu, Guillermina, Merz, Kenneth M

“…We present a high-level quantum chemical study of possible reaction mechanisms associated with the catalytic decomposition of urea by a bioinorganic mimetic of…”
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