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Food Antioxidants: Chemical Insights at the Molecular Level.
In this review, we briefly summarize the reliability of the density functional theory (DFT)-based methods to accurately predict the main antioxidant properties and the reaction mechanisms involved inExpand
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Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines: Insight into Their Ability To Act as Chemotherapeutic Agents
We study the photophysical properties (absorption spectra, excitation energies, and spin-orbit matrix elements) of sulfur, selenium, and tellurium-substituted deoxyguanosines as UVA chemotherapeutic agents. Expand
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Density functional predictions of antioxidant activity and UV spectral features of nasutin A, isonasutin, ellagic acid, and one of its possible derivatives.
The antioxidant ability of ellagic acid and some of its derivatives was explored at density functional level of theory within the framework of the following three different reaction mechanisms:Expand
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Understanding zinc(II) chelation with quercetin and luteolin: a combined NMR and theoretical study.
The Zn(II) chelation with natural flavonoids, quercetin and luteolin, was investigated by the use of NMR spectroscopy and various levels of ab initio calculations. Very sharp phenolic OH (1)HExpand
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Theoretical investigation of the absorption spectra and singlet-triplet energy gap of positively charged tetraphenylporphyrins as potential photodynamic therapy photosensitizers
DFT and TD-DFT calculations have been performed on a series of positively charged tetraphenylporphyrins with the aim to check whether these compounds can be used as photosensitizers in photodynamicExpand
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Mechanistic aspects of the reaction of Th+ and Th2+ with water in the gas phase.
Density functional theory calculations were performed to study the gas-phase reaction of Th(+) and Th(2+) with water. An in-depth analysis of the reaction pathways leading to different reactionExpand
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Interaction of CO with PdAu(111) and PdAu(100) Bimetallic Surfaces : A Theoretical Cluster Model Study
Structural parameters, binding energies, and bonding mechanism of CO molecules on PdAu(111) and PdAu(100) surface alloys have been investigated at the density functional level by employing a clusterExpand
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Anion-π weak interactions in a heteroaromatic calixarene receptor. A theoretical investigation
Abstract The interactions between a series of differently shaped anions (NO3−, BF4−, PF6−, SCN−) and a heteroaromatic calixarene receptor (tetraoxacalix[2]arene[2]triazine) have been investigated inExpand
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Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory
The photophysical properties of a series of nitrated and halogenated phosphorus tritolylcorrole complexes were studied in dichloromethane solvent by using the density functional theory. ParticularExpand
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Theoretical Determination of Electronic Spectra and Intersystem Spin-Orbit Coupling: The Case of Isoindole-BODIPY Dyes.
Density functional theory and its time-dependent extension (DFT, TDDFT) has been herein employed to elucidate the structural and electronic properties for a series of isoindole-boron dipyrrometheneExpand
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