Antioxidants are compounds which can prevent biological and chemical substances from oxidative damage by reactive oxygen species. Flavonoids are the most important class of polyphenolic compounds that because of their antioxidant characters possess biological activities and pharmacological effects. Chrysin-6-C-fucopyranoside and chrysin-3-malonyl-6-C-fucopyranoside are mono C-glycosyl derivativ...

The study of high-order absorption properties of molecules is a field of growing importance. Quantum-chemical studies can help design chromophores with desirable characteristics. Given that most experiments are performed in solution, it is important to devise a cost-effective strategy to include solvation effects in quantum-chemical studies of these properties. We here present an open-ended for...

We present, for the first time, scalable polarizable molecular dynamics (MD) simulations within a polarizable continuum solvent with molecular shape cavities and exact solution of the mutual polarization. The key ingredients are a very efficient algorithm for solving the equations associated with the polarizable continuum, in particular, the domain decomposition Conductor-like Screening Model (...

Linear response and variational treatment are formulated for Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces...

Arsenic is an environmentally ubiquitous health hazard due to its toxicity combined with natural abundance and heavy industrial applications. Due role in cardiovascular disease, neurotoxicity, various cancers, it important understand environmental fate of arsenic-containing compounds take steps towards remediation. Sodium arsenite (NaAsO2) one such compound that has been used worldwide as herbi...

Reduction and oxidation potentials of a series of parasubstituted phenylselanyl radicals, XC(6)H(4)Se(*), have been measured using photomodulated voltammetry in acetonitrile. The thermodynamic significance of these data was substantiated through a study of the oxidation process of the pertinent selenolates in linear sweep voltammetry. Both the reduction and the oxidation potentials correlate li...

We study numerically, by means of density functional theory (DFT) calculations complemented with an implicit solvation model, a novel chemical probe bearing urea and aromatic phenyl groups. the interaction in water latter wide variety ions relevant to quality. perform geometry minimizations using PBE0 aug-cc-pVDZ basis set, polarizable continuum model (PCM) take into account aqueous solvent. un...

this paper investigates the lateral vibration of single-layered graphene sheets based on a new theory called doublet mechanics with a length scale parameter. after a brief reviewing of doublet mechanics fundamentals, a sixth order partial differential equation that governs the lateral vibration of single-layered graphene sheets is derived. using doublet mechanics, the relation between natural f...