Gill 1996 functional

Sinhaseni, P. and T. Tesprateep. 1987. Histopathological effects of paraquat and gill function of Puntius gonionotus, Bleeker. Bull. Environ. Contam. Toxicol. 38 308-312. 

Micallef, S., Tyler, P.A., 1990. Effect of mercury and selinium on the gill function of Mytilus edulis. Mar. Pollut. Bull. 21 (6), 288-292. 

J. Wyman and S.J. Gill, Functional Chemistry of Biological Macro-molecules, University Science, Mill Valley, CA, 1990. 

McMurchie L E and Davidson E R 1978 One-and two-electron integrals over Cartesian Gaussian functions J. Comp. Phys. 26 218-31 Gill P M W 1994 Molecular integrals over Gaussian basis functions Adv. Quantum Chem. 25 141-205... 

Johnson B G, P M W Gill and J A Pople 1993. The performance of a family of density functional methods. Journal of Chemical Physics 98 5612-5626. 

To make matters worse, the use of a uniform gas model for electron density does not enable one to carry out good calculations. Instead a density gradient must be introduced into the uniform electron gas distribution. The way in which this has been implemented has typically been in a semi-empirical manner by working backwards from the known results on a particular atom, usually the helium atom (Gill, 1998). It has thus been possible to obtain an approximate set of functions which often serve to give successful approximations in other atoms and molecules. As far as I know, there is no known way of yet calculating, in an ab initio manner, the required density gradient which must be introduced into the calculations. 

Fish and microorganisms used as nutrients for fish suffer from a low surface tension of water. The lethal level of surfactant solutions was found to correlate with the surface tension of the culture solutions in which fish and microorganisms like daphnia and Cyclops were maintained. Lethality was at 49 mN/m. This effect possibly corresponds to the destruction of the respiratoric epithelia of the gills [196]. Consequently, knowledge about the so-called functional or primary biodegradation is important. 

Fish show generally low HMO activities that are not strongly related to body weight. This may reflect a limited requirement of fish for metabolic detoxication they are able to efficiently excrete many compounds by diffusion across the gills. The weak relationship of HMO activity to body weight is probably because fish are poikilotherms and should not, therefore, have an energy requirement for the maintenance of body temperature that is a function of body size. In other words, the rate of intake of xenobiotics with food is unlikely to be strongly related to body size. 

The unknown model parameters will be obtained by minimizing a suitable objective function. The objective function is a measure of the discrepancy or the departure of the data from the model i.e., the lack of fit (Bard, 1974 Seinfeld and Lapidus, 1974). Thus, our problem can also be viewed as an optimization problem and one can in principle employ a variety of solution methods available for such problems (Edgar and Himmelblau, 1988 Gill et al. 1981 Reklaitis, 1983 Scales, 1985). Finally it should be noted that engineers use the term parameter estimation whereas statisticians use such terms as nonlinear or linear regression analysis to describe the subject presented in this book. 

The necessary conditions for k to be the optimal parameter values corresponding to a minimum of the augmented objective function SLo(k,a)) are given by Edgar and Himmelblau (1988) and Gill et al. (1981) and are briefly presented here. 

We can perform spatially resolved Carr-Purcell-Meiboom-Gill (CPMG) experiments, and then, for each voxel, use magnetization intensities at the echo times to estimate the corresponding number density function, P(t), which represents the amount of fluid associated with the characteristic relaxation time t. The corresponding intrinsic magnetization for the voxel, M0, is calculated by... 

A closer look at the original data published by Johnson, Gill, and Pople, 1993, reveals that use of the gradient-corrected LYP correlation functional instead of VWN increases atomization energies for non-hydride species quite significantly, while those containing hydrogen atoms are reduced. This rather systematic trend is portrayed in Table 9-2 for a few example cases. 

The idea of modifying existing functionals by fitting particular terms to accurate experimental data has been tempting to others, too. Stewart and Gill, 1995, have reparameterized a simplified LYP correlation functional formalism, and tested its performance for atomiza-... 

Johnson, B. G., Gonzales, C. A., Gill, P. M. W., Pople, J. A., 1994, A Density Functional Study of the Simplest Hydrogen Abstraction Reaction. Effect of Self-Interaction Correction , Chem. Phys. Lett., 221, 100. 

Pople JA, Gill PMW, Johnson BG (1992) Kohn-Sham density-functional theory within a finite basis set. Chem Phys Lett 199 557... 

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