We simulate oil spills of 1500 and 4500 m3/day lasting 14, 45, and 90 days in the spawning grounds of the commercial fish species, Northeast Arctic cod. Modeling the life history of individual fish eggs and larvae, we predict deviations from the historical pattern of recruitment to the adult population due to toxic oil exposures. Reductions in survival for pelagic stages of cod were 0–10%, up to a ...

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self-consistent-field, Møller–Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients ...

We study one-, two-, three-, four- and five-photon absorption of three centrosymmetric molecules using density functional theory. These calculations are the first ab initio calculations of five-photon absorption. Even- and odd-order absorption processes show different trends in the absorption cross sections. The behaviour of all even-and odd-photon absorption properties shows a semi-quantitative ...

We present a fully analytic approach to calculate infrared (IR) and Raman spectra of molecules embedded in complex molecular environments modeled using the fragment-based polarizable embedding (PE) model. We provide the theory for the calculation of analytic second-order geometric derivatives of molecular energies and first-order geometric derivatives of electric dipole moments and dipole–dipole ...

A simulation model framework (SYMBIOSES) that includes a 3-dimensional ocean physics and biology model and a model for transport and fate of oil was used to investigate the potential for bioaccumulation and lethal/sublethal effects of oil components in the copepod <i>Calanus finmarchicus</i> in the Lofoten-Vesterålen archipelago of Norway. The oil model is coupled with the biology model by way of a ...