Physical chemistry chemical physics : PCCP, 13(1), 309-313 (2010-11-26)
Coronene (C(24)H(12)) is a flat polyaromatic hydrocarbon consisting of seven peri-fused benzene rings and attracts lots of attention as a fragment of graphene. Using a hybrid method of quantum chemistry and statistical mechanics called RISM-SCF, which is an alternative to
Journal of the American Society for Mass Spectrometry, 22(7), 1294-1298 (2011-09-29)
In this Application Note, we describe, for the first time, the rapid analysis of hydrophobic compounds present in environmental contaminants, which includes polycyclic aromatic hydrocarbons (PAHs) and estrogen, by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) with the use
The journal of physical chemistry. A, 116(48), 11920-11926 (2012-11-10)
π-π interactions are integral to many areas of chemistry, biochemistry, and materials science. Here we use electronic structure theory to analyze how π-π interactions change as the π-systems are curved in model complexes based on coronene and corannulene dimers. Curvature
The Journal of chemical physics, 134(4), 044301-044301 (2011-02-02)
We have performed density functional theory calculations for a range of neutral, singly, and multiply charged polycyclic aromatic hydrocarbons (PAHs), and their fragmentation products for H-, H(+)-, C(2)H(2)-, and C(2)H(2)(+)-emissions. The adiabatic and vertical ionization energies follow linear dependencies as
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![Benzo[a]pyrene ≥96% (HPLC)](/deepweb/assets/sigmaaldrich/product/structures/253/820/be96d879-1811-46c0-8f11-612019691c2d/640/be96d879-1811-46c0-8f11-612019691c2d.png)
