Fish populations with spatial structure inherently violate the assumption of a single well-mixed stock, necessitating use spatially-structured population dynamics models. Accounting for accurately and easily is major goal next generation stock assessment software development. Reference points (e.g., limit or target harvest rates their associated biomass) are inherent to assessments often calcul...

in this work, we investigated the stability of molybdate-phosphonic acid (mpa) complex by density functionaltheory (dft) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. the methodsare used for calculations are b3lyp and b3pw9 i that have been studied in two series of basis sets: d95nand6-31+g (d,p) for hydrogen and oxygen atoms; lanl2dz for mo and phosphoru...

Phase equilibrium calculations for fluids confined inside capillary tubes or porous media are formulated using the isofugacity equations. In this situation, the phase pressures are not equal and it is assumed that they are related by the Laplace equation. With this formulation, existing procedures for phase equilibrium calculations can be readily modified to include capillary effects. In this p...

The conformational landscape of phenylisoserine (PhIS) was studied. Trial structures were generated by allowing for all combinations of single-bond rotamers. Based on the B3LYP/aug-cc-pVDZ calculations 54 conformers were found to be stable in the gas phase. The six most stable conformers were further optimized at the B3LYP/aug-cc-pVTZ and MP2/aug-cc-pVDZ levels for which characteristic intramol...