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Capacitance spectroscopy and density functional theory
(Royal Soc Chemistry, 2015-01-01)
The redox capacitance and its associated quantum component arising from the charging of molecular levels from coupled metallic states are resolvable and quantified experimentally by capacitance spectroscopy (CS). Herein ...
A new platinum complex with tryptophan: Synthesis, structural characterization, DFT studies and biological assays in vitro over human tumorigenic cells
(Pergamon-elsevier Science LtdOxfordInglaterra, 2014)
NMR spin-spin coupling constants and hyperconjugative interactions
(John Wiley & Sons Inc, 2010-06)
The potential of NMR spin-spin coupling constants as probes to study fine details of electronic molecular structures is briefly discussed in this work through two different examples. A qualitative analysis of the polarization ...
Atomic and Electronic Structure of Pilus from Geobacter sulfurreducens through QM/MM Calculations: Evidence for Hole Transfer in Aromatic Residues
(2021-08-05)
Long-range electron transport has been widely and experimentally reported in Geobacter sulfurreducens pilus protein. However, a better understanding of the still undefined molecular arrangement can bring to light the role ...
Palladium(II) complex with S-allyl-L-cysteine: New solid-state NMR spectroscopic measurements, molecular modeling and antibacterial assays
(Pergamon-elsevier Science LtdOxfordInglaterra, 2011)
Layered crystal structure, conformational and vibrational properties of 2,2,2-trichloroethoxysulfonamide: An experimental and theoretical study
(Elsevier, 2013-07)
The molecular structure of 2,2,2-trichloroethoxysulfonamide, CCl3CH2OSO2NH2, has been determined in the solid state by X-ray diffraction data and in the gas phase by ab initio (MP2) and DFT calculations. The substance ...
Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
(John Benjamins Publishing Company, 2009-10-01)
Reactive oxygen species (ROS) are capable of oxidizing cellular proteins, nucleic acids and lipids, contributing to cellular aging, mutagenesis, carcinogenesis, coronary heart and neurodegenerative diseases. Free ...
Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
(2009-01-01)
Reactive oxygen species (ROS) are capable of oxidizing cellular proteins, nucleic acids and lipids, contributing to cellular aging, mutagenesis, carcinogenesis, coronary heart and neurodegenerative diseases. Free ...
Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms
(2007)
Investiga-se a convergência de conjuntos de bases em direção ao limite numérico da energia Hartree-Fock (HF) total para as seqüências hierárquicas dos conjuntos de bases XZP e ccpVXZ. Para as duas hierarquias, melhoramentos ...