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Chloramines, bromamines, and bromochloramines are halogen-containing oxidants that arise from the reaction of hypohalous acids with ammonia in water. Although relevant to both water disinfection chemistry and biochemistry, these molecules are difficult to ...
Ab initio molecular dynamics (MD) simulations of the solvation of LiI3 in four different solvents (water, methanol, ethanol, and acetonitrile) are employed to investigate the molecular and electronic structure of the I-3(-) ion in relation to X-ray photoel ...
A series of iridium-stabilized selenocyclohexadienyls of general formula [CpIr((5)-C6H5-nMenSe)][BF4] {Cp = (5)-C5Me5, n = 0, n = 1, and n = 3} is described, with the selenocyclohexadienyl unit being isolated for the first time by -coordination to a Cp*I ...
Developing new strategies and methods to explore new dimensions of the chemical space represents an important goal for organic chemists. One particular synthetic approach that emerged in the last decades is Umpolung: the normal polarity of chemical functio ...
Three new complexes, [(CoL2)-L-II(bzln)(2)] (1), [(NiL2)-L-II(DMF)(2)] (2), and [(ZnL2)-L-II] (3), with the bidentate (NO) Schiff base HL=2-((E)-(benzylimino)methyl)-4-nitrophenol have been synthesized and characterized. [(CoL2)-L-II(bzln)(2)] (1) was init ...
Humic substances (HS) play key role in toxic metal binding and protecting aquatic microorganisms from metal-induced stress. Any environmental changes that could alter HS concentration and reactivity can be expected to modify metal complexation and thus aff ...
We report an investigation of the structural and electronic properties of a Pb monolayer (ML) grown on Ag(1 0 0), by combining x-ray photoelectron diffraction (XPD) and angle resolved photoelectron spectroscopy (ARPES). The Pb atoms are found to arrange in ...
Determining the conformation of biological molecules is key for understanding their function. The recent combination of mass spectrometry, cryogenic ion traps, and laser spectroscopy is providing new methods to interrogate individual conformations of pepti ...
Electrostatic spray ionization (ESTASI) mass spectrometry imaging (MSI), recently developed to profile spatial distribution of chemical and biochemical molecules on an insulating surface under ambient conditions, has been applied to identify and quantify c ...
A virtual or in silico screening approach makes it much easier to identify the molecular structure that best combines efficacy for a specific task with safety and minimum environmental or health impacts. In this approach, software is used to generate a lar ...
