An ab initio Langevin dynamics approach is developed based on stochastic density functional theory (sDFT) within a new embedded saturated fragment formalism, applicable to covalently bonded systems. The forces on the nuclei generated by sDFT contain a random component natural to Langevin dynamics and its standard deviation is used to estimate the friction term on each atom by satisfying the fluctuation-dissipation relation. The overall approach scales linearly with system size even if the density matrix is not local and is thus applicable to ordered as well as disordered extended systems. We implement the approach for a series of silicon nanocrystals (NCs) of varying size with a diameter of up to 3nm corresponding to N e = 3000 electrons and generate a set of configurations that are distributed canonically at a fixed temperature, ranging from cryogenic to room temperature. We also analyze the structure properties of the NCs and discuss the reconstruction of the surface geometry.

The effects of glucocorticoids (GC) on embryonic mortality and posthatch BW were studied. Cortisol hemisuccinate or corticosterone in 0.1-mL vehicles were injected into the albumen of 7-d-old White Leghorn chicken embryos. Embryonic mortality rates and the age after injection at which death occurred were determined. When 0.02 to 20 microg cortisol per egg were injected in saline, total embryonic mortality rate increased in a doseresponse manner, with a median lethal dose (LD50) at 10 microg. Saline injection alone caused a similar mortality rate to that caused by injection of 2 microg cortisol (around 35%). However, whereas mortality among the cortisol-treated embryos was greatest on Days 16 to 18, most of the saline-treated embryos died around the time of injection. The lethal effect of corticosterone, which is endogenous GC in adult chickens, was compared to that of cortisol by injecting both in the same vehicle (a saline:ethanol mixture) and was found to be similar. However, when 2, 10, or 20 microg of corticosterone was injected in oil, mortality rates were lower than those caused by the matching doses of cortisol in saline, probably due to the lower diffusion rate of the steroid out of the oil carrier. Hatch weight was significantly lower in chicks treated with 10 and 20 microg cortisol, and BW of the latter was lower compared with control throughout the 3-mo observation. In conclusion, cortisol and corticosterone are equally active in causing embryonic mortality. Posthatch BW is affected only by GC doses that are equal to or greater than the LD50.

1. Tamoxifen (TAM) administration advances puberty in cockerels. In the present study the effect of TAM administration on the sexual development of White Leghorn hens was studied. 2. Two-week-old White Leghorn females were injected intramuscularly with TAM on alternate days at doses of 0.1 mg (0.1 TM), 1 mg (1TM), 5 mg (5TM) and 10 mg/kg body weight (10TM) respectively, while the controls were injected with maize oil (vehicle). The experiment was terminated at 23 weeks of age, when all the control hens laid eggs. Sample autopsies were made on chicks of 6, 14 and 23 weeks of age. 3. Body growth was not affected by any of the treatments. 4. Comb growth was accelerated by all doses of TAM, while hematocrit increased in the 1TM, 5TM and 10TM hens. 5. Egg laying advanced in the 0.1TM and 1TM birds, was delayed in 5TM hens and did not occur at all in the 10TM females. 6. TAM caused a precocious increase in plasma oestrogen and androgen, suppressed adiposity in a dose-related manner and, at low doses, advanced the development of the gonadal system. 7. At 23 weeks of age, when the gonadal system of the controls was fully active, TAM caused a dose-related depression in abdominal fat, liver, ovary, and oviduct weights, plasma total lipids and calcium concentrations and a dose-related increase in plasma oestrogen and androgen titres, and comb weight. 8. It seems that TAM increased gonadotropic activity and its androgen stimulating action, but suppressed peripheral signs of the elevated plasma oestrogen titres. Low doses of TAM enhanced gonadotropic activity and egg laying but the antioestrogenic effect depressed development of the gonadal system, suppressing egg production when high doses were administered. It therefore seems that oestrogens are necessary for normal ovarian development in hens.

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1. The administration of the anti-oestrogen, tamoxifen (TAM) to juvenile chicks results in precocious puberty. In the present study the effects of TAM administration (1 mg/kg body weight on alternate days from 12 d of age) on testicular function, hypothalamic chicken gonadotropin-releasing hormone (cGn-RH-I), plasma luteinising hormone (LH), growth hormone (GH), prolactin (PRL) and testosterone were studied in juvenile White Leghorn cockerels. 2. The increase in hypothalamic GnRH-I content which occurs during sexual development was advanced in TAM-treated birds, in association with precocious testicular development, an early rise of plasma testosterone content and enhanced comb growth. 3. Plasma LH concentrations behaved similarly and were higher in the TAM-treated than in control birds, during most of the experimental period. Plasma PRL concentration, which is high at hatching, decreased more quickly in TAM-treated than in control birds; plasma GH values were not consistently affected by TAM treatment. 4. Both the growth and the involution of the bursa of Fabricius in the TAM-treated cockerels preceded that in the control chicks. 5. It is concluded that TAM treatment induces precocious puberty in the cockerel by blocking the negative feedback action of aromatised testicular androgens on the hypothalamus.