An automatically curated first-principles database of ferroelectrics.

Ferroelectric materials have technological applications in information storage and electronic devices. The ferroelectric polar phase can be controlled with external fields, chemical substitution and size-effects in bulk and ultrathin film form, providing a platform for future technologies and for exploratory research. In this work, we integrate spin-polarized density functional theory (DFT) calculations, crystal structure databases, symmetry tools, workflow software, and a custom analysis toolkit to build a library of known, previously-proposed, and newly-proposed ferroelectric materials. With our automated workflow, we screen over 67,000 candidate materials from the Materials Project database to generate a dataset of 255 ferroelectric candidates, and propose 126 new ferroelectric materials. We benchmark our results against experimental data and previous first-principles results. The data provided includes atomic structures, output files, and DFT values of band gaps, energies, and the spontaneous polarization for each ferroelectric candidate. We contribute our workflow and analysis code to the open-source python packages atomate and pymatgen so others can conduct analogous symmetry driven searches for ferroelectrics and related phenomena

CREOLE: a Universal Language for Creating, Requesting, Updating and Deleting Resources

In the context of Service-Oriented Computing, applications can be developed following the REST (Representation State Transfer) architectural style. This style corresponds to a resource-oriented model, where resources are manipulated via CRUD (Create, Request, Update, Delete) interfaces. The diversity of CRUD languages due to the absence of a standard leads to composition problems related to adaptation, integration and coordination of services. To overcome these problems, we propose a pivot architecture built around a universal language to manipulate resources, called CREOLE, a CRUD Language for Resource Edition. In this architecture, scripts written in existing CRUD languages, like SQL, are compiled into Creole and then executed over different CRUD interfaces. After stating the requirements for a universal language for manipulating resources, we formally describe the language and informally motivate its definition with respect to the requirements. We then concretely show how the architecture solves adaptation, integration and coordination problems in the case of photo management in Flickr and Picasa, two well-known service-oriented applications. Finally, we propose a roadmap for future work.Comment: In Proceedings FOCLASA 2010, arXiv:1007.499

The relationship between ILL/document supply and journal subscriptions

Purpose: The purpose of this article is to provide insights into the relationship between ILL/ document supply and journal subscriptions and to assess recent trends in the ILL service. Design/methodology/Approach: This survey is based on data from the ILL service conducted over the five year period 2005-2009 through the Italian NILDE (Network for Inter-Library Document Exchange) network. Findings: This article bears out important previous findings that ILL is not used as a surrogate for journal subscriptions. This is supported by the analysis of a broad number of titles and over a wide time-range. On the contrary, analysis of data transactions, particularly of the most requested journals, can bring about positive effects on new title acquisitions and negotiations with publishers. This paper also shows, at least for Italy, an overall growth and vitality of ILL, in spite of the widespread availability of e-journals acquired through consortia purchasing. Originality/Value: An insight into the relationship between ILL and journal subscriptions in Italy, a country where few studies have been carried out, and none at all for such a large number of libraries and transactions

The Chemical Abstacts Centennial: Whither CAS?

Essay summarizing the history of Chemical Abstracts Service (CAS) and recommendations for future development of their SciFinder database product.UT Librarie

Towards Knowledge in the Cloud

Knowledge in the form of semantic data is becoming more and more ubiquitous, and the need for scalable, dynamic systems to support collaborative work with such distributed, heterogeneous knowledge arises. We extend the “data in the cloud” approach that is emerging today to “knowledge in the cloud”, with support for handling semantic information, organizing and finding it efficiently and providing reasoning and quality support. Both the life sciences and emergency response fields are identified as strong potential beneficiaries of having ”knowledge in the cloud”

Mathematics Is Biology's Next Microscope, Only Better; Biology Is Mathematics' Next Physics, Only Better

Joel Cohen offers a historical and prospective analysis of the relationship between mathematics and biolog

Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures

This paper compares several published methods for clustering chemical structures, using both graph- and fingerprint-based similarity measures. The clusterings from each method were compared to determine the degree of cluster overlap. Each method was also evaluated on how well it grouped structures into clusters possessing a non-trivial substructural commonality. The methods which employ adjustable parameters were tested to determine the stability of each parameter for datasets of varying size and composition. Our experiments suggest that both graph- and fingerprint-based similarity measures can be used effectively for generating chemical clusterings; it is also suggested that the CAST and Yin–Chen methods, suggested recently for the clustering of gene expression patterns, may also prove effective for the clustering of 2D chemical structures