Rules for Minimal Atomic Multipole Expansion of Molecular Fields

A non-empirical minimal atomic multipole expansion (MAME) defines atomic charges or higher multipoles that reproduce electrostatic potential outside molecules. MAME eliminates problems associated with redundancy and with statistical sampling, and produces atomic multipoles in line with chemical intuition.Comment: 3.5 pages, 3 color PS figures embedde

Computing Stable Coalitions: Approximation Algorithms for Reward Sharing

Consider a setting where selfish agents are to be assigned to coalitions or projects from a fixed set P. Each project k is characterized by a valuation function; v_k(S) is the value generated by a set S of agents working on project k. We study the following classic problem in this setting: "how should the agents divide the value that they collectively create?". One traditional approach in cooperative game theory is to study core stability with the implicit assumption that there are infinite copies of one project, and agents can partition themselves into any number of coalitions. In contrast, we consider a model with a finite number of non-identical projects; this makes computing both high-welfare solutions and core payments highly non-trivial. The main contribution of this paper is a black-box mechanism that reduces the problem of computing a near-optimal core stable solution to the purely algorithmic problem of welfare maximization; we apply this to compute an approximately core stable solution that extracts one-fourth of the optimal social welfare for the class of subadditive valuations. We also show much stronger results for several popular sub-classes: anonymous, fractionally subadditive, and submodular valuations, as well as provide new approximation algorithms for welfare maximization with anonymous functions. Finally, we establish a connection between our setting and the well-studied simultaneous auctions with item bidding; we adapt our results to compute approximate pure Nash equilibria for these auctions.Comment: Under Revie

Comparative Perspectives on History and Historians: Essays in Memory of Bryce Lyon (1920-2007)

Comparative Perspectives on History and Historians: Essays in Memory of Bryce Lyon (1920-2007) features a section of appreciations of Bryce Lyon from the three editors, R. C. Van Caenegem, and Walter Prevenier, followed by three sections on the major areas on which Lyon\u27s research concentrated: the legacy of Henri Pirenne, constitutional and legal history of England and the Continent, and the economic history of the Low Countries. Original essays by Bernard S. Bachrach, David S. Bachrach, Jan Dumolyn, Caroline Dunn, Jelle Haemers, John H. A. Munro, James M. Murray, Anthony Musson, David Nicholas, W. Mark Ormrod, Walter Prevenier, Jeff Rider, Don C. Skemer, and Marci Sortor deepen our understanding of Lyon\u27s career and significance and further our knowledge of the areas in which he worked.https://scholarworks.wmich.edu/mip_fopl/1001/thumbnail.jp

False-Name Manipulation in Weighted Voting Games is Hard for Probabilistic Polynomial Time

False-name manipulation refers to the question of whether a player in a weighted voting game can increase her power by splitting into several players and distributing her weight among these false identities. Analogously to this splitting problem, the beneficial merging problem asks whether a coalition of players can increase their power in a weighted voting game by merging their weights. Aziz et al. [ABEP11] analyze the problem of whether merging or splitting players in weighted voting games is beneficial in terms of the Shapley-Shubik and the normalized Banzhaf index, and so do Rey and Rothe [RR10] for the probabilistic Banzhaf index. All these results provide merely NP-hardness lower bounds for these problems, leaving the question about their exact complexity open. For the Shapley--Shubik and the probabilistic Banzhaf index, we raise these lower bounds to hardness for PP, "probabilistic polynomial time", and provide matching upper bounds for beneficial merging and, whenever the number of false identities is fixed, also for beneficial splitting, thus resolving previous conjectures in the affirmative. It follows from our results that beneficial merging and splitting for these two power indices cannot be solved in NP, unless the polynomial hierarchy collapses, which is considered highly unlikely

Developing a framework for the analysis of power through depotentia

Stakeholder participation in tourism policy-making is usually perceived as providing a means of empowerment. However participatory processes drawing upon stakeholders from traditionally empowered backgrounds may provide the means of removing empowerment from stakeholders. Such an outcome would be in contradiction to the claims that participatory processes improve both inclusivity and sustainability. In order to form an understanding of the sources through which empowerment may be removed, an analytical perspective has been developed deriving from Lukes�s views of power dating from 1974. This perspective considers the concept of depotentia as the removal of �power to� without speculating upon the underlying intent and also provides for the multidimensionality of power to be examined within a single study. The application of this analytical perspective has been tested upon findings of the government-commissioned report of the Countryside and Community Research Unit in 2005. The survey and report investigated the progress of Local Access Forums in England created in response to the Countryside and Rights of Way Act 2000. Consideration of the data from this perspective permits the classification of individual sources of depotentia which can each be addressed and potentially enable stakeholder groups to reverse loss of empowerment where it has occurred

Limitations of Majority Agreement in Crowdsourced Image Interpretation

Crowdsourcing can efficiently complete tasks that are difficult to automate, but the quality of crowdsourced data is tricky to evaluate. Algorithms to grade volunteer work often assume that all tasks are similarly difficult, an assumption that is frequently false. We use a cropland identification game with over 2,600 participants and 165,000 unique tasks to investigate how best to evaluate the difficulty of crowdsourced tasks and to what extent this is possible based on volunteer responses alone. Inter-volunteer agreement exceeded 90% for about 80% of the images and was negatively correlated with volunteer-expressed uncertainty about image classification. A total of 343 relatively difficult images were independently classified as cropland, non-cropland or impossible by two experts. The experts disagreed weakly (one said impossible while the other rated as cropland or non-cropland) on 27% of the images, but disagreed strongly (cropland vs. non-cropland) on only 7%. Inter-volunteer disagreement increased significantly with inter-expert disagreement. While volunteers agreed with expert classifications for most images, over 20% would have been mis-categorized if only the volunteers’ majority vote was used. We end with a series of recommendations for managing the challenges posed by heterogeneous tasks in crowdsourcing campaigns

Novel diffusion mechanism on the GaAs(001) surface: the role of adatom-dimer interaction

Employing first principles total energy calculations we have studied the behavior of Ga and Al adatoms on the GaAs(001)-beta2 surface. The adsorption site and two relevant diffusion channels are identified. The channels are characterized by different adatom-surface dimer interaction. Both affect in a novel way the adatom migration: in one channel the diffusing adatom jumps across the surface dimers and leaves the dimer bonds intact, in the other one the surface dimer bonds are broken. The two channels are taken into account to derive effective adatom diffusion barriers. From the diffusion barriers we conclude a strong diffusion anisotropy for both Al and Ga adatoms with the direction of fastest diffusion parallel to the surface dimers. In agreement with experimental observations we find higher diffusion barriers for Al than for Ga.Comment: 4 pages, 2 figures, Phys. Rev. Lett. 79 (1997). Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

The effect of twice-weekly versus once-weekly sessions of either imagery rescripting or eye movement desensitization and reprocessing for adults with PTSD from childhood trauma (IREM-Freq): a study protocol for an international randomized clinical trial

Background Trauma-focused treatments for posttraumatic stress disorder (PTSD) are commonly delivered either once or twice a week. Initial evidence suggests that session frequency affects treatment response, but very few trials have investigated the effect of session frequency. The present study’s aim is to compare treatment outcomes of twice-weekly versus once-weekly sessions of two treatments for PTSD related to childhood trauma, imagery rescripting (ImRs) and eye movement desensitization and reprocessing (EMDR). We hypothesize that both treatments will be more effective when delivered twice than once a week. How session frequency impacts treatment response, whether treatment type moderates the frequency effect, and which treatment type and frequency works best for whom will also be investigated. Methods The IREM-Freq trial is an international multicenter randomized clinical trial conducted in mental healthcare centers across Australia, Germany, and the Netherlands. We aim to recruit 220 participants, who will be randomized to one of four conditions: (1) EMDR once a week, (2) EMDR twice a week, (3) ImRs once a week, or (4) ImRs twice a week. Treatment consists of 12 sessions. Data are collected at baseline until one-year follow-up. The primary outcome measure is clinician-rated PTSD symptom severity. Secondary outcome measures include self-reported PTSD symptom severity, complex PTSD symptoms, trauma-related cognitions and emotions, depressive symptoms, dissociation, quality of life, and functioning. Process measures include memory, learning, therapeutic alliance, motivation, reluctance, and avoidance. Additional investigations will focus on predictors of treatment outcome and PTSD severity, change mechanisms of EMDR and ImRs, the role of emotions, cognitions, and memory, the optimization of treatment selection, learned helplessness, perspectives of patients and therapists, the network structure of PTSD symptoms, and sudden treatment gains. Discussion This study will extend our knowledge on trauma-focused treatments for PTSD related to childhood trauma and, more specifically, the importance of session frequency. More insight into the optimal session frequency could lead to improved treatment outcomes and less dropout, and in turn, to a reduction of healthcare costs. Moreover, the additional investigations will broaden our understanding of how the treatments work and variables that affect treatment outcome. Trial registration Netherlands Trial Register NL6965, registered 25/04/2018

Role of seminal plasma in the anti-HIV-1 activity of candidate microbicides

BACKGROUND: Evaluation of microbicides for prevention of HIV-1 infection in macaque models for vaginal infection has indicated that the concentrations of active compounds needed for protection by far exceed levels sufficient for complete inhibition of infection in vitro. These experiments were done in the absence of seminal plasma (SP), a vehicle for sexual transmission of the virus. To gain insight into the possible effect of SP on the performance of selected microbicides, their anti-HIV-1 activity in the presence, and absence of SP, was determined. METHODS: The inhibitory activity of compounds against the X4 virus, HIV-1 IIIB, and the R5 virus, HIV-1 BaL was determined using TZM-bl indicator cells and quantitated by measuring β-galactosidase induced by infection. The virucidal properties of cellulose acetate 1,2-benzene-dicarboxylate (CAP), the only microbicide provided in water insoluble, micronized form, in the presence of SP was measured. RESULTS: The HIV-1 inhibitory activity of the polymeric microbicides, poly(naphthalene sulfonate), cellulose sulfate, carrageenan, CAP (in soluble form) and polystyrene sulfonate, respectively, was considerably (range ≈ 4 to ≈ 73-fold) diminished in the presence of SP (33.3%). Formulations of micronized CAP, providing an acidic buffering system even in the presence of an SP volume excess, effectively inactivated HIV-1 infectivity. CONCLUSION: The data presented here suggest that the in vivo efficacy of polymeric microbicides, acting as HIV-1 entry inhibitors, might become at least partly compromised by the inevitable presence of SP. These possible disadvantages could be overcome by combining the respective polymers with acidic pH buffering systems (built-in for formulations of micronized CAP) or with other anti-HIV-1 compounds, the activity of which is not affected by SP, e.g. reverse transcriptase and zinc finger inhibitors