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Characterization of organosulfates from the photooxidation of isoprene and unsaturated fatty acids in ambient aerosol using liquid chromatography/(-) electrospray ionization mass spectrometry.
The polar organosulfates characterized in the present work are of climatic relevance because they may contribute to the hydrophilic properties of fine ambient aerosol and probably serve as ambient tracer compounds for the occurrence of secondary organic aerosol formation under acidic conditions.
Critical analysis and extension of the Hirshfeld atoms in molecules.
The computational approach to the Hirshfeld atom in a molecule is critically investigated, and several difficulties are highlighted, and it is shown that these difficulties are mitigated by an alternative, iterative version, of the HirShfeld partitioning procedure.
Terpenylic acid and related compounds from the oxidation of alpha-pinene: implications for new particle formation and growth above forests.
Quantitative chemical calculations support that noncovalent dimer formation involving double hydrogen bonding interactions between carboxyl groups of the monomers is energetically favorable and are suggested to play a role in new particle formation and growth above forests.
An Extension of the Hirshfeld Method to Open Shell Systems Using Fractional Occupations.
The new fractional occupation Hirshfeld-I (FOHI) uses an iterative scheme in which both the atomic charge and spin are optimized, resulting in a self-consistent method for the calculation of atomic spin populations.
Critical thoughts on computing atom condensed Fukui functions.
It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory.
Local softness, softness dipole, and polarizabilities of functional groups: application to the side chains of the 20 amino acids.
The values of molecular polarizabilities and softnesses of the 20 amino acids were computed ab initio (MP2) and it is demonstrated that the global softness is not simply proportional to the global polarizability in disagreement with the intuition that "a softer moiety is also more polarizable".
Analyzing Kullback-Leibler information profiles: an indication of their chemical relevance.
For the first time an in depth analysis of the Kullback-Leibler information deficiency along the reaction path is reported, indicating that the information profiles contain relevant chemical information.