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Dissolved Organic Matter (DOM) is a complex mixture of thousands of organic molecules ubiquitously present in surface waters. Its influence on the photodegradation of organic contaminants is a complicated topic. For decades DOM had been mostly assumed to h ...
Linear and nonlinear spectroscopy techniques are widely used to study numerous important chemical and physical processes. However, the interpretation of these experimental spectra often becomes very complicated because a particular spectrum constitutes a m ...
Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of ...
Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...
The hydrogenation of phenylacetone to cyclohexylacetone, in which the aromatic ring is selectively reduced in preference to the carbonyl group, has been achieved with chemoselectivities exceeding 90%. The catalyst (precatalyst) used to achieve this transfo ...
The double-arom. character of selected monocyclic carbon, boron, and borocarbon rings is demonstrated by refined nucleus-independent chem. shift (NICS) analyses involving the contributions of individual canonical MOs and their out-of-plane NICS tensor comp ...
Several hydrophobic long-chain quaternary ammonium and phosphonium ionic liquids (ILs) with functionalized aromatic anions were prepared following a metathesis route using tricaprylmethylammonium chloride (Aliquat 336) and trihexyl(tetradecyl) phosphonium ...
In this paper, we present a nano-quantum photonic approach for the calculation of normal dispersion phenomena in organic crystals such as N-(4-nitrophenyl)-L-prolinol(NPP). We assume that a laser beam consists of a flow of energetic particles that interact ...
This work deals with the ultrasonic degradation (800 kHz) of crystal violet (CV) under different experimental conditions. The effects of saturating gas (argon, carbon dioxide and air), CV concentration (2.45-1225 mu mol L-1), pH (3-9) and power (20-80 W) w ...
C-60 does not have "superaromatic'' or even aromatic character, but is a spherically pi antiaromatic and enormously strained species. This explains its very large and positive heat of formation (610 +/- 30 kcal mol(-1)). The pi electron character of C-60 w ...
