The maximum occupancy condition for the localized property-optimized orbitals

It is shown analytically that the Chemist's Localized Property-optimized Orbitals (CLPOs), which are the localized orbitals obtainable from the results of ab initio calculations by using the open-source program JANPA (http://janpa.sourceforge.net/) according to the recently proposed optimal property partitioning condition, form the Lewis structure with nearly maximum possible total electron occupancy.

Measuring statistical evidence and multiple testing

The measurement of statistical evidence is of considerable current interest in fields where statistical criteria are used to determine knowledge. The most commonly used approach to measuring such evidence is through the use of p-values, even though these are known to possess a number of properties that lead to doubts concerning their validity as measures of evidence. It is less well known that there are alternatives with the desired properties of a measure of statistical evidence. The measure of evidence given by the relative belief ratio is employed in this paper. A relative belief multiple testing algorithm was developed to control for false positives and false negatives through bounds on the evidence determined by measures of bias. The relative belief multiple testing algorithm was shown to be consistent and to possess an optimal property when considering the testing of a hypothesis randomly chosen from the collection of considered hypotheses. The relative belief multiple testing algorithm was applied to the problem of inducing sparsity. Priors were chosen via elicitation, and sparsity was induced only when justified by the evidence and there was no dependence on any particular form of a prior for this purpose.

Properties of the Ti Void Metal Composites Prepared with Saccharose as a Space Holder and Coated by Hydroxyapatite

In this paper hydroxyapatite biomimetic deposition on Ti void metal composites (Ti-VMC) have been shown. The Ti-VMC were prepared using saccharose (sugar crystals) as a space holder material that forms voids around the Ti scaffold. The Ti (100 and 325 mesh) with sugar (about 0.7−0.9 mm) particles were mixed together with different Ti/sugar ratio and uniaxially pressed. Then the sugar particles were dissolved in water, leaving mechanically bonded Ti particles, forming a metal scaffold. The titanium scaffolds were sintered at 1300°C, which lead to formation the Ti-VMC with voids of diameter of up to 0.9 mm. Because different Ti/saccharose ratio was applied, the Ti-VMC have been made with 50, 60 and 70% porosity. On the as-prepared Ti-VMC the hydroxyapatite (HA) was deposited using mineralisation procedure in Kokubo SBF (simulated body fluid). The Ti-VMC were kept in SBF for time from 7 up to 28 days. Finally the scaffolds were covered by layer of HA showing good corrosion resistance. The mechanical tests show, that most optimal property for implant applications have samples of 50% porosity, made from 100 mesh Ti. The scaffold of 50% porosity states a good background for implant applications.

Optimal Design of Trade Agreements in the Presence of Renegotiation

We study the optimal design of trade agreements when governments can renegotiate after the resolution of uncertainty but compensation between them is inefficient. In equilibrium, renegotiation always results in trade liberalization, not protection. The optimal contract may be a “property rule” or a “liability rule.” High uncertainty favors liability over property rules, while asymmetries in bargaining power favor property over liability rules. Moreover, optimal property rules are never renegotiated. With a cost of renegotiation, property rules are favored when this cost is higher, reversing a central conclusion of the law-and-economics literature. (JEL C78, D86, F13, F15, K12)