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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.
In the present study, we have characterized in detail the MS(2) and MS(3) fragmentation behaviors, using electrospray ionization (ESI) in the negative ion mode, of previously identified sulfatedExpand
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An Extension of the Hirshfeld Method to Open Shell Systems Using Fractional Occupations.
In this work, a new partitioning method is presented which allows one to calculate properties of radicals, in particular, atomic spin populations. The method can be seen as an extension of theExpand
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Critical analysis and extension of the Hirshfeld atoms in molecules.
The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule is critically investigated, and several difficulties are highlighted. It is shown that theseExpand
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Terpenylic acid and related compounds from the oxidation of alpha-pinene: implications for new particle formation and growth above forests.
Novel secondary organic aerosol (SOA) products from the monoterpene alpha-pinene with unique dimer-forming properties have been identified as lactone-containing terpenoic acids, i.e., terpenylic andExpand
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Critical thoughts on computing atom condensed Fukui functions.
Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. TheExpand
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Spin-polarized conceptual density functional theory study of the regioselectivity in the [2+2] photocycloaddition of enones to substituted alkenes.
A study of the regioselectivity of the photochemical [2+2] cycloaddition of triplet enones with a series of ground-state electron-rich and electron-poor alkenes using density functional theoryExpand
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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). By using the iterative Hirshfeld scheme to partition the molecular electronic properties,Expand
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Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid.
Quinoline derivatives have good nonlinear optical properties and have been extensively studied due to their great potential application in the field of organic light emitting diodes. Quantum chemicalExpand
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Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional
Anthraquinone derivatives are most important class of a system that absorb in the visible region. In this work, the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopyExpand
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FT-IR, FT-Raman, SERS and computational study of 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole.
FT-IR, FT-Raman and surface-enhanced Raman scattering spectra of 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole were recorded and analyzed. The vibrational wavenumbers were examined theoreticallyExpand
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