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NFDI4Chem - A Research Data Network for International Chemistry
Research data provide evidence for the validation of scientific hypotheses in most areas of science. Open access to them is the basis for true peer review of scientific results and publications. Hence, research data are at the heart of the scientific method as a whole. The value of openly sharing research data has by now been recognized by scientists, funders and politicians. Today, new research results are increasingly obtained by drawing on existing data. Many organisations such as the Research Data Alliance (RDA), the goFAIR initiative, and not least IUPAC are supporting and promoting the collection and curation of research data. One of the remaining challenges is to find matching data sets, to understand them and to reuse them for your own purpose. As a consequence, we urgently need better research data management.
Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features
The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.
A comprehensive analysis of the history of DFT based on the bibliometric method RPYS
This bibliometric study aims at providing a comprehensive analysis of the history of density functional theory (DFT) from a perspective of chemistry by using reference publication year spectroscopy (RPYS). 114,138 publications with their 4,412,152 non-distinct cited references are analyzed. The RPYS analysis revealed three different groups of seminal papers which researchers in DFT have drawn from: (i) some long-known experimental studies from the 19th century about physical and chemical phenomena were referenced rather frequently in contemporary DFT publications. (ii) Fundamental quantum-chemical papers from the time period 1900–1950 which predate DFT form another group of seminal papers. (iii) Finally, various very frequently employed DFT approximations, basis sets, and other techniques (e.g., implicit descriptions of solvents) constitute another group of seminal papers. The earliest cited reference we found was published in 1806. The references to papers published in the 19th century mainly served the purpose of referring to long-known physical and chemical phenomena which were used to test if DFT approximations deliver correct results (e.g., Van der Waals interactions). The foundational papers of DFT by Hohenberg and Kohn as well as Kohn and Sham do not seem to be affected by obliteration by incorporation as they appear as pronounced peaks in our RPYS analysis. Since the 1990s, only very few pronounced peaks occur as most years were referenced nearly equally often. Exceptions are 1993 and 1996 due to seminal papers by Axel Becke, John P. Perdew and co-workers, and Georg Kresse and co-workers.
How Structured Metadata Acquisition Contributes to the Reproducibility of Nanosafety Studies: Evaluation by a Round-Robin Test
It has been widely recognized that nanosafety studies are limited in reproducibility, caused by missing or inadequate information and data gaps. Reliable and comprehensive studies should be performed supported by standards or guidelines, which need to be harmonized and usable for the multidisciplinary field of nanosafety research. The previously described minimal information table (MIT), based on existing standards or guidelines, represents one approach towards harmonization. Here, we demonstrate the applicability and advantages of the MIT by a round-robin test. Its modular structure enables describing individual studies comprehensively by a combination of various relevant aspects. Three laboratories conducted a WST-1 cell viability assay using A549 cells to analyze the effects of the reference nanomaterials NM101 and NM110 according to predefined (S)OPs. The MIT contains relevant and defined descriptive information and quality criteria and thus supported the implementation of the round-robin test from planning, investigation to analysis and data interpretation. As a result, we could identify sources of variability and justify deviating results attributed to differences in specific procedures. Consequently, the use of the MIT contributes to the acquisition of reliable and comprehensive datasets and therefore improves the significance and reusability of nanosafety studies
Evolution of DFT studies in view of a scientometric perspective
Background: This bibliometric study aims to analyze the publications in which density functional theory (DFT) plays a major role. The bibliometric analysis is performed on the full publication volume of 114,138 publications as well as sub-sets defined in terms of six different types of compounds and nine different research topics. Also, a compound analysis is presented that shows how many compounds with specific elements are known to be calculated with DFT. This analysis is done for each element from hydrogen to nobelium. Results: We find that hydrogen, carbon, nitrogen, and oxygen occur most often in compounds calculated with DFT in terms of absolute numbers, but a relative perspective shows that DFT calculations were performed rather often in comparison with experiments for rare gas elements, many actinides, some transition metals, and polonium. Conclusions: The annual publication volume of DFT literature continues to grow steadily. The number of publications doubles approximately every 5-6 years while a doubling of publication volume every 11 years is observed for the CAplus database (14 years if patents are excluded). Calculations of the structure and energy of compounds dominate the DFT literature. © 2016 The Author(s).