The Open Quantum Materials Database (OQMD) is a high-throughput database currently consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD) and decorations of commonly occurring crystal structures. To maximise the impact of these data, the entire database is being made available, without restrictions, at www.oqmd.org/download
 . In this paper, we outline the structure and contents of the database, and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of compounds. This represents the largest comparison between DFT and experimental formation energies to date. The apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/atom. In order to estimate how much error to attribute to the DFT calculations, we also examine deviation between different experimental measurements themselves where multiple sources are available, and find a surprisingly large mean absolute error of 0.082 eV/atom. Hence, we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental uncertainties. Finally, we evaluate the stability of compounds in the OQMD (including compounds obtained from the ICSD as well as hypothetical structures), which allows us to predict the existence of ~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery, based on historical data available within the ICSD. Researchers in the USA and Germany introduce a database of over 300,000 calculations detailing the electronic structure and stability of inorganic materials. Chris Wolverton and co-workers from Northwestern University and the Leibniz Institute for Information Infrastructure describe the structure of the Open Quantum Materials Database—a catalog storing information about the electronic properties of a significant fraction of the known crystalline solids determined using density functional theory calculations. Density functional theory is a powerful computational technique that uses quantum mechanics to determine the lowest energy state of the electrons travelling through a lattice of atoms. The researchers verified the accuracy of the calculations by comparing them to experimental results on 1,670 crystals. The database is freely available to scientists, enabling them to design and predict the properties of as yet unrealised materials.

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The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

I. Introduction. Background. Focus of the review. Review procedure and results. The NEA-TDB data base system. Presentation of the selected data. II. Standards and Conventions. Symbols, terminology and nomenclature. Units and conversion factors. Standard and reference conditions. Fundamental physical constants. III. Selected Uranium Data. IV. Selected Auxiliary Data. V. Discussion of Data Selection. Elemental uranium. Aqua ions. Oxide, hydride and hydroxide species. VI. Discussion of Auxiliary Data Selection. Reference list. Authors list. Formula list. Discussion of selected references. Ionic strength corrections. Assigned uncertainties. The estimation of entropies.

Chemical thermodynamics of uranium

Ever since the discovery that certain manganese clusters retain their magnetisation for months at low temperatures, there has been intense interest in molecular nanomagnets because of potential applications in data storage, spintronics, quantum computing, and magnetocaloric cooling. In this Tutorial Review, we summarise some key historical developments, and centre our discussion principally on the increasing trend to exploit the large magnetic moments and anisotropies of f-element ions. We focus on the important theme of strategies to improve these systems with the ultimate aim of developing materials for ultra-high-density data storage devices. We present a critical discussion of key parameters to be optimised, as well as of experimental and theoretical techniques to be used to this end.

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Improving f-element single molecule magnets

Actinide elements produce a plethora of interesting physical behaviors due to the $5f$ states. This review compiles and analyzes progress in the understanding of the electronic and magnetic structure of the $5f$ states in actinide metals. Particular interest is given to electron energy-loss spectroscopy and many-electron atomic spectral calculations, since there is now an appreciable library of core $d\ensuremath{\rightarrow}\text{valence}$ $f$ transitions for Th, U, Np, Pu, Am, and Cm. These results are interwoven and discussed against published experimental data, such as x-ray photoemission and absorption spectroscopy, transport measurements, and electron, x-ray, and neutron diffraction, as well as theoretical results, such as density-functional theory and dynamical mean-field theory.

Nature of the 5f states in actinide metals

(1979). The Chemical Thermodynamics of Actinide Elements and Compounds. Nuclear Technology: Vol. 42, No. 1, pp. 114-115.

The Chemical Thermodynamics of Actinide Elements and Compounds

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The chemistry of the actinide and transactinide elements

Transuranium Elements: Their Impact on Science and Technology Transuranium Elements: A Half Century Discovery of Neptunium Chemistry of Plutonium Revealed The Transuranium Elements Members of the 5f Series Early Days in the "Met Lab": Organization and Planning in Scientific Research Early Chemical Contributions in Los Alamos "Dry Chemistry" and Initiatory Thermodynamics at the Metallurgical Laboratory Nuclear and Chemical Properties of Elements 103, 104, and 105 Production of Plutonium-237 Mass and Alpha Spectrometry for the Determination of the Half-Life of ^2]4'Pu Plutonium Determination by Isotope Dilution Technique with Mass and Alpha Spectrometry Highly Enriched Isotope Samples of Uranium and Transuranium Elements for Scientific Investigation Unusual High-Temperature Behavior of Neptunium and Plutonium Systems Magnetic and Optical Properties of Np and Pu Ions and Compounds Detection and Speciation of Trace Amounts of Neptunium and Plutonium Photochemical Removal of NpF[6 and PuF[6 from UF[6 Gas Streams Vibronic Interaction and Crystal Structure Distortion in Cm]4]+ in CeF[4 Ion-Ion Interaction and Energy Transfer of 4+ Transuranium Ions in Cerium Tetrafluoride Investigation of Neptunium (V) Reduction to Neptunium (IV) by Semiconductor Photocatalysis f-Element Compound Synthesis Employing Powerful Halogenating Agents Cationic Speciation in Nonaqueous Media: Uranium, Neptunium, and Plutonium in Oxidation States III and IV The Chemistry of Uranium (VI), Neptunium (VI), and Plutonium (VI) in Aqueous Carbonate Solutions The Lanthanides and Actinides: Among Other Groups of Elements in Mendeleev's System Transuranium Organometallic Elements: The Next Generation Gas-Phase Uranium Ion Reactions with 2,4,6-Tri-t-butylphenol and 1,3,5-Tri-t-butylbenzene: Fourier Transform-Ion Cyclotron Resonance Mass Spectrometry Characterization of the Plutonium-Water Reaction: Reaction Kinetics Between 200 and 350 C Reduction of Neptunium (VI) by Organic Compounds The Complexation Behavior of Neptunium and Plutonium with Nitrilotriacetic Acid Catalyzed Electrolytic Plutonium Oxide Dissolution: The Past 17 Years and Future Potential Aqueous Chemistry of Neptunium and Plutonium: Studies in the USSR Recovery of Neptunium, Plutonium, and Americium from Highly Active Waste: Trialkylphosphine Oxide Extraction 3-Phenyl-4-benzoyl-5-isoxazolone: A Novel Extractant for Pu(IV) and Am(III) Metallic Covalency in Actinide Compounds Nuclear Hyperfine Techniques in the Study of Transuranium Materials Surface Electronic Structure and Chemisorption of Plutonium and Uranium Magnetization Measurements on Single Crystals of Neptunium Monopnictides High-Pressure Phases and Compressibility of Neptunium and Plutonium Compounds Electronic, Structural, and Transport Properties of (Almost) Rare-Earth-Like Actinide Hydrides Hydrolysis of Plutonium: Plutonium-Oxygen Phase Diagram The Pivotal Position of Plutonium in the Systematics of Actinide Metals and Compounds Defect Chemistry of Plutonium Compounds Formation of Lithium Plutonates by the Reaction of Lithium Nitrate and Lithium Hydroxide with PuO[2 Mechanisms of the Rapid Dissolution of Plutonium Dioxide in Acidic Media under Oxidizing or Reducing Conditions Complex Formation of the Lanthanides and Actinides in Lower Oxidation States Synthesis and Identification of (NH[4)[2PuCl[6 and (NH[4)[2UCl[6 and Preparation of PuCl[3 Homogeneous Oxalate Precipitation of Pu(III) Transuranium Reference Measurements and Reference Materials Airborne Transuranium Elements: Progress in Rapid Detection Development of Neptunium and Plutonium Chemistry: Contribution of Electrochemical Research A New Chemical Assay Standard for Plutonium

Transuranium elements : a half century

Tienda online donde Comprar The Chemistry of the Actinide and Transactinide Elements · Volume 6 al precio 310,91 € de Edelstein, Norman M. | Fuger, Jean | Morss, Lester R., tienda de Libros de Medicina, Libros de Quimica - Quimica

Comprar The Chemistry of the Actinide and Transactinide Elements · Volume 6 | Edelstein, Norman M. | 9789048131464 | Springer

This chapter is intended to provide a unified view of selected aspects of the physical, chemical, and biological properties of the actinide elements, their typical compounds, and their ions in aqueous solutions The f–block elements have many unique features, and a comparison of similar species of the lanthanide and actinide transition series provides valuable insights into the properties of both Comparative data are presented on the electronic configurations, oxidation states, oxidation–reduction (redox) potentials, thermochemical data, crystal structures, and ionic radii of the actinide elements, together with important topics related to their environmental properties and toxicology Many of the topics in this chapter, and some that are not discussed here, are the subjects of subsequent chapters of this work, which should be consulted for more comprehensive treatments This chapter provides an opportunity to discuss the biological and environmental aspects of the actinide elements, subjects that were barely mentioned in the first edition of this work and discussed only briefly in the second edition, but have assumed great importance in recent years This chapter also provides a summary of the chemical properties of the transactinide elements that have been characterized

Summary and Comparison of Properties of the Actinide and Transactinide Elements

The necessity of obtaining accurate thermodynamic quantities for the actinide elements and their compounds was recognized at the outset of the Manhattan Project, when a dedicated team of scientists and engineers initiated the program to exploit nuclear energy for military purposes. Since the end of World War II, both fundamental and applied objectives have motivated a great deal of further study of actinide thermodynamics. This chapter brings together many research papers and critical reviews on this subject. It also seeks to assess, to systematize, and to predict important properties of the actinide elements, ions, and compounds, especially for species in which there is significant interest and for which there is an experimental basis for the prediction.

Jean Fuger

Papers

The chemistry of the actinide and transactinide elements

Transuranium elements : a half century

Comprar The Chemistry of the Actinide and Transactinide Elements · Volume 6 | Edelstein, Norman M. | 9789048131464 | Springer

Summary and Comparison of Properties of the Actinide and Transactinide Elements

Thermodynamic Properties of Actinides and Actinide Compounds