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Iron chelation by the powerful antioxidant flavonoid quercetin.
Chelation of the bare and hydrated iron(II) cation by quercetin has been investigated at the DF/B3LYP level in the gas phase. Several complexed species arising from neutral and anionic forms of theExpand
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The inactivation of lipid peroxide radical by quercetin. A theoretical insight.
The effectiveness of naturally occurring antioxidant quercetin in the inactivation of the damaging lipid peroxide radical was investigated by means of hybrid density functional based approach, usingExpand
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Detailed Investigation of the OH Radical Quenching by Natural Antioxidant Caffeic Acid Studied by Quantum Mechanical Models.
The effectiveness of naturally occurring antioxidant caffeic acid in the inactivation of the very damaging hydroxyl radical has been theoretically investigated by means of hybrid density functionalExpand
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Reaction mechanism of molybdoenzyme formate dehydrogenase.
Formate dehydrogenase is a molybdoenzyme of the anaerobic formate hydrogen lyase complex of the Escherichia coli microorganism that catalyzes the oxidation of formate to carbon dioxide. The twoExpand
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LANL2DZ basis sets recontracted in the framework of density functional theory.
In this paper we report recontracted LANL2DZ basis sets for first-row transition metals. The valence-electron shell basis functions were recontracted using the PWP86 generalized gradientExpand
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Theoretical Study of Two-State Reactivity of Transition Metal Cations: The “Difficult” Case of Iron Ion Interacting with Water, Ammonia, and Methane
The potential energy surfaces corresponding to the dehydrogenation reaction of H 2 O, NH 3 , and CH 4 molecules by Fe + ( 6 D, 4 F) cation have been investigated in the framework of the densityExpand
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Newly developed basis sets for density functional calculations
TLDR
Optimized contracted Gaussian basis sets of double‐zeta valence polarized (DZVP) quality for first‐row transition metals are presented. Expand
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DFT spin-orbit coupling between singlet and triplet excited states: A case of psoralen compounds
We present a computational protocol in which our method is used to compute spin–orbit (SO) matrix elements on time-dependent-density functional theory (TD-DFT). These SO contributions, computedExpand
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A Theoretical Study of Brominated Porphycenes: Electronic Spectra and Intersystem Spin-Orbit Coupling.
In this paper, a time-dependent density functional theoretical study (TDDFT) has been carried out for brominated 2,7,12,17-tetra-n-propylporphycenes. Their potential therapeutic use in photodynamicExpand
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Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction
TLDR
We have tested the reference interaction site model (RISM) and the partially linearized hypernetted chain (PLHNC) closures improved by a repulsive bridge correction (RBC) for ionic hydrated species. Expand
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