Big-Data-Driven Materials Science and its FAIR Data Infrastructure

This chapter addresses the forth paradigm of materials research -- big-data driven materials science. Its concepts and state-of-the-art are described, and its challenges and chances are discussed. For furthering the field, Open Data and an all-embracing sharing, an efficient data infrastructure, and the rich ecosystem of computer codes used in the community are of critical importance. For shaping this forth paradigm and contributing to the development or discovery of improved and novel materials, data must be what is now called FAIR -- Findable, Accessible, Interoperable and Re-purposable/Re-usable. This sets the stage for advances of methods from artificial intelligence that operate on large data sets to find trends and patterns that cannot be obtained from individual calculations and not even directly from high-throughput studies. Recent progress is reviewed and demonstrated, and the chapter is concluded by a forward-looking perspective, addressing important not yet solved challenges.Comment: submitted to the Handbook of Materials Modeling (eds. S. Yip and W. Andreoni), Springer 2018/201

Asymptotic Freedom: From Paradox to Paradigm

Asymptotic freedom was developed as a response to two paradoxes: the weirdness of quarks, and in particular their failure to radiate copiously when struck; and the coexistence of special relativity and quantum theory, despite the apparent singularity of quantum field theory. It resolved these paradoxes, and catalyzed the development of several modern paradigms: the hard reality of quarks and gluons, the origin of mass from energy, the simplicity of the early universe, and the power of symmetry as a guide to physical law.Comment: 26 pages, 10 figures. Lecture on receipt of the 2004 Nobel Prize. v2: typo (in Ohm's law) correcte

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

A theoretical structure-affinity relationship study of some cannabinoid derivatives

Indexación: ScieloA ZINDO/1 quantum-chemical structure-affinity relationship study with the KPG model is presented for the in vitro interaction of a group of classical, indole-derived and aminoalkylindole-derived cannabinoids with CB and CB2 receptors. From this work the following conclusions are obtained. CB and CB2 CB2 receptor affinities are regulated by different mechanisms involving orbital and charge control. Nevertheless CB and CB2 classical ligands share three common features: a hydrogen bond to a lysine (for CB ) or serine (for CB), a fully aromatic ring and a branched carbon side chain. In the case of indole-derived and aminoalkylindole-derived cannabinoids orientation and alignment rules have been defined as a basis for the comparison of noncongeneric molecules. In this way it was possible to associate the location of molecular fragments of these systems with known molecular systems such as classical cannabinoids. For aminoalkyhndoles we have proposed the locus with which they bind to a second receptor site that is available to WIN-55212-2 but not to classical cannabinoids. On the basis of our results we propose a new molecule that should help to discriminate between the above two receptor sites.http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072008000100013&nrm=is

Digital Scholarship Audit Report

This report will describe the audit of digital scholarship practices that was carried out over the period between 2nd November 2009 and 31st July 2010 as part of the wider Digital Scholarship project. The original proposal for the project included the intention to “conduct [an] exploration of current academic researchers’ practices in digital scholarship” and this document is the result of that exploration