The decision rule approach to optimization under uncertainty: methodology and applications

Computational Management Science - Dynamic decision-making under uncertainty has a long and distinguished history in operations research. Due to the curse of dimensionality, solution schemes that...     

On linear optimization over Wasserstein balls

Mathematical Programming - Wasserstein balls, which contain all probability measures within a pre-specified Wasserstein distance to a reference measure, have recently enjoyed wide popularity in the...     

Direct potentiometric immunoelectrodes

A method is described to determine Atrazine and its cross-reacting relatives in water, using a previously described graphite based one-way immunoelectrode and any standard millivoltmeter with low input bias current. The new procedure separates the potential measuring step from the incubation step. In this way, the conditions for highly stable potential measurements and for a most effective formation of the hapten (Atrazine) antibody complex can be optimized separately and all imponderable influence from ions in the analyte water is excluded. The limit of detection of such an electrode is some nanogram per liter.Part III: see [4]     

Crystal packing patterns of cyclodextrin inclusion complexes

Cyclodextrin inclusion complexes crystallize in two basically different patterns, the cage and the channel type. The cage type occurs when cyclodextrins are packed crosswise (fishbone) or, if they are packed side-by-side, in layers and adjacent layers are displaced by about one half molecule. In each case, the internal cavity of one cyclodextrin is closed on both sides by neighbouring cyclodextrins. On the other hand, channel complexes are formed if cyclodextrins are stacked like coins in a roll so that cavities line up to produce long channels. In these crystal structures, cyclodextrins can be arranged in head-to-head or head-to-tail mode. In the smaller -cyclodextrin, cage type structures are formed with small, molecular guests whereas long molecular guests and ionic guest molecules induce channel type structures. The latter are generally preferred with the - and -cyclodextrin series which is probably due to the higher tendency for self aggregation in these two members of the cyclodextrin family.Part XXII of the series Topography of Cyclodextrin Inclusion Complexes. For part XXI, see ref. 6.     

Verified convex hull and distance computation for octree-encoded objects

This paper discusses algorithms for computing verified convex hull and distance enclosure for objects represented by axis-aligned or unaligned octrees. To find a convex enclosure of an octree, the concept of extreme vertices of boxes on its boundary has been used. The convex hull of all extreme vertices yields an enclosure of the object. Thus, distance algorithms for convex polyhedra to obtain lower bounds for the distance between two octrees can be applied. Since using convex hulls makes it possible to avoid the unwanted wrapping effect that results from repeated decompositions, it also opens a way to dynamic distance algorithms for moving objects.     

Electrolyte-cathode interactions in 5-V lithium-ion cells

The electrolyte/electrode interactions on the anode side of a lithium-ion cell and the formation of the solid electrolyte interphase (SEI) have been investigated intensively in the past and are fairly well understood. Present knowledge about the reactions on the cathode side and the resulting cathode electrolyte interphase (CEI) is less detailed. In this study, the electrolyte/electrode interactions on the surface of the high-voltage cathode material LiNi_0.5Mn_1.5O₄ (LNMO), both bare and FePO₄-coated, were investigated. The gases evolving upon first time charging of the system were investigated using a GC/MS combination. The degradation products included THF, dimethyl peroxide, phosphor trifluoride, 1,3-dioxolane and dimethyl difluor silane, formed in the GC’s column as its coating reacts with HF from the experiments. Although these substances and their formation are in themselves interesting, the absence of many degradation products which have been mentioned in the existing literature is of equal interest. Our results clearly indicate that coating a cathode material can have a major influence on the amount and composition of the gaseous decomposition products in the formation phase.     

PROCOS: computational analysis of protein-protein complexes

One of the main challenges in protein-protein docking is a meaningful evaluation of the many putative solutions. Here we present a program (PROCOS) that calculates a probability-like measure to be native for a given complex. In contrast to scores often used for analyzing complex structures, the calculated probabilities offer the advantage of providing a fixed range of expected values. This will allow, in principle, the comparison of models corresponding to different targets that were solved with the same algorithm. Judgments are based on distributions of properties derived from a large database of native and false complexes. For complex analysis PROCOS uses these property distributions of native and false complexes together with a support vector machine (SVM). PROCOS was compared to the established scoring schemes of ZRANK and DFIRE. Employing a set of experimentally solved native complexes, high probability values above 50% were obtained for 90% of these structures. Next, the performance of PROCOS was tested on the 40 binary targets of the Dockground decoy set, on 14 targets of the RosettaDock decoy set and on 9 targets that participated in the CAPRI scoring evaluation. Again the advantage of using a probability-based scoring system becomes apparent and a reasonable number of near native complexes was found within the top ranked complexes. In conclusion, a novel fully automated method is presented that allows the reliable evaluation of protein-protein complexes.     

Commuting Toeplitz operators on the Segal-Bargmann space

Consider two Toeplitz operators Tg, Tf on the Segal-Bargmann space over the complex plane. Let us assume that g is a radial function and both operators commute. Under certain growth condition at infinity of f and g we show that f must be radial, as well. We give a counterexample of this fact in case of bounded Toeplitz operators but a fast growing radial symbol g. In this case the vanishing commutator [Tg,Tf]=0 does not imply the radial dependence of f. Finally, we consider Toeplitz operators on the Segal-Bargmann space over Cn and n>1, where the commuting property of Toeplitz operators can be realized more easily.