26 research outputs found

    Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

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    RIGHTS : This article is licensed under the BioMed Central licence at http://www.biomedcentral.com/about/license which is similar to the 'Creative Commons Attribution Licence'. In brief you may : copy, distribute, and display the work; make derivative works; or make commercial use of the work - under the following conditions: the original author must be given credit; for any reuse or distribution, it must be made clear to others what the license terms of this work are.Abstract Background The Blue Obelisk movement was established in 2005 as a response to the lack of Open Data, Open Standards and Open Source (ODOSOS) in chemistry. It aims to make it easier to carry out chemistry research by promoting interoperability between chemistry software, encouraging cooperation between Open Source developers, and developing community resources and Open Standards. Results This contribution looks back on the work carried out by the Blue Obelisk in the past 5 years and surveys progress and remaining challenges in the areas of Open Data, Open Standards, and Open Source in chemistry. Conclusions We show that the Blue Obelisk has been very successful in bringing together researchers and developers with common interests in ODOSOS, leading to development of many useful resources freely available to the chemistry community.Peer Reviewe

    Observation of a new boson at a mass of 125 GeV with the CMS experiment at the LHC

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    iRODS: Setup and Use of a National Data Management System in the French NGI

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    International audienceScientific communities acquire more and more data and the need for tracking and managing of data in a simple framework is essential for providing scientific results in a timely manner. In France, several laboratories have gained experience with iRODS (Rule-Oriented Data Management System) which acts as a data grid by providing a transparent access to data which can be spread over different physical locations on heterogeneous storage technologies. Five of these laboratories (CCIN2P3 in Villeurbanne, IPHC in Strasbourg, LPSC in Grenoble, MCIA and CBiB in Bordeaux) have joined their efforts by providing a single iRODS infrastructure in the framework of the French NGI. This system is intended for hosting users from any scientific domain in need of storage or data management, and with little experience or dedicated personnel in the domain of data management. In this contribution, an overview of the iRODS features is given, followed by the description of the national iRODS instance. The hosting of end users and the early adopter experience are also presented, as well as the development of the project towards building a national pool of expertise for the use and the administration of the iRODS product

    A quantum approach to calculate differential and total cross sections for electron impact ionization of molecular targets

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    International audienceWe present a theoretical approach to calculate the cross sections for the ionization of molecules by single electron impact. It is based on the First Born approximation (FBA), describing the ejected electron by a distorted wave (DW). The cross sections are calculated for an average molecular orientation with the proper average method. Single-center molecular wave functions are generated using Gaussian making this method easily applicable to any molecule. We show the calculated cross sections of some molecular targets of varying complexity
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