@misc{ColomboWackerParrishetal.2017,
  author    = {Colombo, Stefanie M. and Wacker, Alexander and Parrish, Christopher C. and Kainz, Martin J. and Arts, Michael T.},
  title     = {A fundamental dichotomy in long-chain polyunsaturated fatty acid abundance between and within marine and terrestrial ecosystems},
  series = {Environmental reviews = Dossiers environnement},
  volume    = {25},
  journal   = {Environmental reviews = Dossiers environnement},
  publisher = {NRC Research Press},
  address   = {Ottawa},
  issn      = {1208-6053},
  doi       = {10.1139/er-2016-0062},
  pages     = {163 -- 174},
  year      = {2017},
  abstract  = {Polyunsaturated fatty acids (PUFA), especially long-chain (i.e., >= 20 carbons) polyunsaturated fatty acids (LC-PUFA), are fundamental to the health and survival of marine and terrestrial organisms. Therefore, it is imperative that we gain a better understanding of their origin, abundance, and transfer between and within these ecosystems. We evaluated the natural variation in PUFA distribution and abundance that exists between and within these ecosystems by amassing and analyzing, using multivariate and analysis of variance (ANOVA) methods, >3000 fatty acid (FA) profiles from marine and terrestrial organisms. There was a clear dichotomy in LC-PUFA abundance between organisms in marine and terrestrial ecosystems, mainly driven by the C-18 PUFA in terrestrial organisms and omega-3 (n-3) LC-PUFA in marine organisms. The PUFA content of an organism depended on both its biome (marine vs terrestrial) and taxonomic group. Within the marine biome, the PUFA content varied among taxonomic groups. PUFA content of marine organisms was dependent on both geographic zone (i.e., latitude, and thus broadly related to temperature) and trophic level (a function of diet). The contents of n-3 LC-PUFA were higher in polar and temperate marine organisms than those from the tropics. Therefore, we conclude that, on a per capita basis, high latitude marine organisms provide a disproportionately large global share of these essential nutrients to consumers, including terrestrial predators. Our analysis also hints at how climate change, and other anthropogenic stressors, might act to negatively impact the global distribution and abundance of n-3 LC-PUFA within marine ecosystems and on the terrestrial consumers that depend on these subsidies.},
  language  = {en}
}
@article{SuttonKoerzdoerferGrayetal.2014,
  author    = {Sutton, Christopher and K{\"o}rzd{\"o}rfer, Thomas and Gray, Matthew T. and Brunsfeld, Max and Parrish, Robert M. and Sherrill, C. David and Sears, John S. and Bredas, Jean-Luc},
  title     = {Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error},
  series = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  volume    = {140},
  journal   = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  number    = {5},
  publisher = {American Institute of Physics},
  address   = {Melville},
  issn      = {0021-9606},
  doi       = {10.1063/1.4863218},
  pages     = {9},
  year      = {2014},
  abstract  = {We investigate the torsion potentials in two prototypical pi-conjugated polymers, polyacetylene and polydiacetylene, as a function of chain length using different flavors of density functional theory. Our study provides a quantitative analysis of the delocalization error in standard semilocal and hybrid density functionals and demonstrates how it can influence structural and thermodynamic properties. The delocalization error is quantified by evaluating the many-electron self-interaction error (MESIE) for fractional electron numbers, which allows us to establish a direct connection between the MESIE and the error in the torsion barriers. The use of non-empirically tuned long-range corrected hybrid functionals results in a very significant reduction of the MESIE and leads to an improved description of torsion barrier heights. In addition, we demonstrate how our analysis allows the determination of the effective conjugation length in polyacetylene and polydiacetylene chains.},
  language  = {en}
}