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Crystal Structure Prediction
Crystal structure prediction (CSP) is the calculation of the crystal structures of solids from first principles. Reliable methods of predicting the crystal structure of a compound, based only on its composition, has been a goal of the physical sciences since the 1950s. Computational methods employed include simulated annealing, evolutionary algorithms, distributed multipole analysis, random sampling, basin-hopping, data mining, density functional theory and molecular mechanics. History The crystal structures of simple ionic solids have long been rationalised in terms of Pauling's rules, first set out in 1929 by Linus Pauling. For metals and semiconductors one has different rules involving valence electron concentration. However, prediction and rationalization are rather different things. Most commonly, the term crystal structure prediction means a search for the minimum-energy arrangement of its constituent atoms (or, for molecular crystals, of its molecules) in space. The problem ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Crystal Structure
In crystallography, crystal structure is a description of the ordered arrangement of atoms, ions or molecules in a crystal, crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of Three-dimensional space (mathematics), three-dimensional space in matter. The smallest group of particles in the material that constitutes this repeating pattern is the unit cell of the structure. The unit cell completely reflects the symmetry and structure of the entire crystal, which is built up by repetitive Translation (geometry), translation of the unit cell along its principal axes. The translation vectors define the nodes of the Bravais lattice. The lengths of the principal axes, or edges, of the unit cell and the angles between them are the lattice constants, also called ''lattice parameters'' or ''cell parameters''. The symmetry properties of the crystal are described by the con ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Chemical Physics
''The Journal of Chemical Physics'' is a scientific journal published by the American Institute of Physics that carries research papers on chemical physics."About the Journal" from the ''Journal of Chemical Physics'' website. Two volumes, each of 24 issues, are published annually. It was established in 1933 when '''' editors refused to publish theoretical works. The editors have been: *2019-present: Tim Lian *2008–2018: *2007–2008: [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, vi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Crystallography
Crystallography is the experimental science of determining the arrangement of atoms in crystalline solids. Crystallography is a fundamental subject in the fields of materials science and solid-state physics (condensed matter physics). The word "crystallography" is derived from the Greek word κρύσταλλος (''krystallos'') "clear ice, rock-crystal", with its meaning extending to all solids with some degree of transparency, and γράφειν (''graphein'') "to write". In July 2012, the United Nations recognised the importance of the science of crystallography by proclaiming that 2014 would be the International Year of Crystallography. denote a direction vector (in real space). * Coordinates in ''angle brackets'' or ''chevrons'' such as <100> denote a ''family'' of directions which are related by symmetry operations. In the cubic crystal system for example, would mean 00 10 01/nowiki> or the negative of any of those directions. * Miller indices in ''parentheses'' ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Chemical Theory And Computation
''Journal of Chemical Theory and Computation'' is a peer-reviewed scientific journal, established in 2005 by the American Chemical Society. It is indexed in Chemical Abstracts Service (CAS), Scopus, British Library, and Web of Science. The current editor-in-chief is Laura Gagliardi. Currently as of the year 2022, JCTC has 18 volumes. Scope Much of the JCTC reports on new theories, methods and applications of quantum chemical knowledge, such as electronic structure, molecular mechanics and statistical mechanics. Research of computational applications such as ab initio quantum mechanics, Monte Carlo simulations and solvation model are discussed among others. It is stated that "the Journal favors submissions that include advances in theory or methodology with applications to compelling problems". History The first issue of JCTC was published in 2005 as a bimonthly journal with 133 articles published in the first volume. In 2008, JCTC increased their output to become a monthly p ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Thermodynamic Free Energy
The thermodynamic free energy is a concept useful in the thermodynamics of chemical or thermal processes in engineering and science. The change in the free energy is the maximum amount of work that a thermodynamic system can perform in a process at constant temperature, and its sign indicates whether the process is thermodynamically favorable or forbidden. Since free energy usually contains potential energy, it is not absolute but depends on the choice of a zero point. Therefore, only relative free energy values, or changes in free energy, are physically meaningful. The free energy is a thermodynamic state function, like the internal energy, enthalpy, and entropy. The free energy is the portion of any first-law energy that is available to perform thermodynamic work at constant temperature, ''i.e.'', work mediated by thermal energy. Free energy is subject to irreversible loss in the course of such work. Since first-law energy is always conserved, it is evident that free energy ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Angewandte Chemie International Edition
''Angewandte Chemie'' (, meaning "Applied Chemistry") is a weekly peer-reviewed scientific journal that is published by Wiley-VCH on behalf of the German Chemical Society (Gesellschaft Deutscher Chemiker). Publishing formats include feature-length reviews, short highlights, research communications, minireviews, essays, book reviews, meeting reviews, correspondences, corrections, and obituaries. This journal contains review articles covering all aspects of chemistry. According to the ''Journal Citation Reports'', the journal had a 2021 impact factor of 16.823. Editions The journal appears in two editions with separate volume and page numbering: a German edition, ''Angewandte Chemie'' ( (print), (online)), and a fully English-language edition, ''Angewandte Chemie International Edition'' ( (print), (online)). The editions are identical in content with the exception of occasional reviews of German-language books or German translations of IUPAC recommendations. Business model ''A ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lattice Energy
In chemistry, the lattice energy is the energy change upon formation of one mole of a crystalline ionic compound from its constituent ions, which are assumed to initially be in the gaseous state. It is a measure of the cohesive forces that bind ionic solids. The size of the lattice energy is connected to many other physical properties including solubility, hardness, and volatility. Since it generally cannot be measured directly, the lattice energy is usually deduced from experimental data via the Born–Haber cycle. Lattice energy and lattice enthalpy The concept of lattice energy was originally applied to the formation of compounds with structures like rocksalt (NaCl) and sphalerite (ZnS), where the ions occupy high-symmetry crystal lattice sites. In the case of NaCl, lattice energy is the energy change of the reaction : Na+ (g) + Cl− (g) → NaCl (s) which amounts to −786 kJ/mol. Some chemistry textbooks as well as the widely used CRC Handbook of Chemistry and P ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Acta Crystallographica B
''Acta Crystallographica'' is a series of peer-reviewed scientific journals, with articles centred on crystallography, published by the International Union of Crystallography (IUCr). Originally established in 1948 as a single journal called ''Acta Crystallographica'', there are now six independent ''Acta Crystallographica'' titles: *'' Acta Crystallographica Section A: Foundations and Advances'' *'' Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials'' *'' Acta Crystallographica Section C: Structural Chemistry'' *'' Acta Crystallographica Section D: Structural Biology'' *'' Acta Crystallographica Section E: Crystallographic Communications'' *'' Acta Crystallographica Section F: Structural Biology Communications'' ''Acta Crystallographica'' has been noted for the high quality of the papers that it produces, as well as the large impact that its papers have had on the field of crystallography. The current six journals form part of the journal port ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Nature (journal)
''Nature'' is a British weekly scientific journal founded and based in London, England. As a multidisciplinary publication, ''Nature'' features peer-reviewed research from a variety of academic disciplines, mainly in science and technology. It has core editorial offices across the United States, continental Europe, and Asia under the international scientific publishing company Springer Nature. ''Nature'' was one of the world's most cited scientific journals by the Science Edition of the 2019 ''Journal Citation Reports'' (with an ascribed impact factor of 42.778), making it one of the world's most-read and most prestigious academic journals. , it claimed an online readership of about three million unique readers per month. Founded in autumn 1869, ''Nature'' was first circulated by Norman Lockyer and Alexander Macmillan as a public forum for scientific innovations. The mid-20th century facilitated an editorial expansion for the journal; ''Nature'' redoubled its efforts in exp ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Polymorphism (materials Science)
In materials science, polymorphism describes the existence of a solid material in more than one form or crystal structure. Polymorphism is a form of isomerism. Any crystalline material can exhibit the phenomenon. Allotropy refers to polymorphism for chemical elements. Polymorphism is of practical relevance to pharmaceuticals, agrochemicals, pigments, dyestuffs, foods, and explosives. According to IUPAC, a polymorphic transition is "A reversible transition of a solid crystalline phase at a certain temperature and pressure (the inversion point) to another phase of the same chemical composition with a different crystal structure." According to McCrone, polymorphs are "different in crystal structure but identical in the liquid or vapor states." Materials with two polymorphs are called dimorphic, with three polymorphs, trimorphic, etc. Examples Many compounds exhibit polymorphism. It has been claimed that "every compound has different polymorphic forms, and that, in general, the n ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Pigment
A pigment is a colored material that is completely or nearly insoluble in water. In contrast, dyes are typically soluble, at least at some stage in their use. Generally dyes are often organic compounds whereas pigments are often inorganic compounds. Pigments of prehistoric and historic value include ochre, charcoal, and lapis lazuli. Economic impact In 2006, around 7.4 million tons of inorganic, organic, and special pigments were marketed worldwide. Estimated at around US$14.86 billion in 2018 and will rise at over 4.9% CAGR from 2019 to 2026. The global demand for pigments was roughly US$20.5 billion in 2009. According to an April 2018 report by ''Bloomberg Businessweek'', the estimated value of the pigment industry globally is $30 billion. The value of titanium dioxide – used to enhance the white brightness of many products – was placed at $13.2 billion per year, while the color Ferrari red is valued at $300 million each year. Physical principles ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
