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A procedure based on density functional theory is used for the calculation of the gas-phase bond dissociation enthalpy (BDE) and ionization potential for molecules belonging to the class of phenolic antioxidants. We show that use of locally dense basis sets (LDBS) vs full basis sets gives very similar results for monosubstituted phenols, and that the LDBS(More)
Thermal inactivation of six Salmonella spp. and Listeria innocua was evaluated in ground chicken breast and liquid medium. Survival of Salmonella and Listeria was affected by the medium composition. Under the same thermal process condition, significantly more Salmonella and Listeria survived in chicken breast meat than in 0.1% peptone-agar solution. The(More)
Molecular structure does not easily identify the intricate noncovalent interactions that govern many areas of biology and chemistry, including design of new materials and drugs. We develop an approach to detect noncovalent interactions in real space, based on the electron density and its derivatives. Our approach reveals the underlying chemistry that(More)
Commercially formulated meat products, including chicken patties, chicken tenders, franks, beef patties, and blended beef and turkey patties, were obtained from processors. Each product was inoculated with 7 to 8 logs of Salmonella (Senftenberg, Typhimurium, Heidelberg, Mission, Montevideo, and California) or Listeria innocua. The inoculated meat samples(More)
A protocol has been developed to process cilantro and parsley samples for male-specific coliphages. Coliphage recovery depended on the duration of peptone rinsing, and whether the products were intact or cut. After 60 min of rinsing with 0.1% peptone, 78% of spiked coliphages were recovered from intact cilantro samples, and 60% of the spiked coliphages were(More)
Non-covalent interactions hold the key to understanding many chemical, biological, and technological problems. Describing these non-covalent interactions accurately, including their positions in real space, constitutes a first step in the process of decoupling the complex balance of forces that define non-covalent interactions. Because of the size of(More)
OBJECTIVE Early access to sound through early cochlear implantation has been widely advocated for children who do not derive sufficient benefit from acoustic amplification. Early identification through newborn hearing screening should lead to earlier intervention including earlier cochlear implantation when appropriate. Despite earlier diagnosis and the(More)
Intermolecular interactions are of great importance in chemistry but are difficult to model accurately with computational methods. In particular, Hartree-Fock and standard density-functional approximations do not include the physics necessary to properly describe dispersion. These methods are sometimes corrected to account for dispersion by adding a(More)
A simple model is presented in which the instantaneous dipole moment of the exchange hole is used to generate a dispersion interaction between nonoverlapping systems. The model is easy to implement, requiring no electron correlation (in the usual sense) or time dependence, and has been tested on various atomic and molecular pairs. The resulting C6(More)
We have recently introduced [J. Chem. Phys. 122, 154104 (2005)] a simple parameter-free model of the dispersion interaction based on the instantaneous in space, dipole moment of the exchange hole. The model generates remarkably accurate interatomic and intermolecular C6 dispersion coefficients, and geometries and binding energies of intermolecular(More)