Chemical processIn a scientific sense, a chemical process is a method or means of somehow changing one or more chemicals or chemical compounds. Such a chemical process can occur by itself or be caused by an outside force, and involves a chemical reaction of some sort. In an "engineering" sense, a chemical process is a method intended to be used in manufacturing or on an industrial scale (see Industrial process) to change the composition of chemical(s) or material(s), usually using technology similar or related to that used in chemical plants or the chemical industry.
Chemical structureA chemical structure of a molecule is a spatial arrangement of its atoms and their chemical bonds. Its determination includes a chemist's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target molecule or other solid. Molecular geometry refers to the spatial arrangement of atoms in a molecule and the chemical bonds that hold the atoms together and can be represented using structural formulae and by molecular models; complete electronic structure descriptions include specifying the occupation of a molecule's molecular orbitals.
NanoparticleA nanoparticle or ultrafine particle is usually defined as a particle of matter that is between 1 and 100 nanometres (nm) in diameter. The term is sometimes used for larger particles, up to 500 nm, or fibers and tubes that are less than 100 nm in only two directions. At the lowest range, metal particles smaller than 1 nm are usually called atom clusters instead.
Computational chemistryComputational 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.
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Structural analysisStructural analysis is a branch of solid mechanics which uses simplified models for solids like bars, beams and shells for engineering decision making. Its main objective is to determine the effect of loads on the physical structures and their components. In contrast to theory of elasticity, the models used in structure analysis are often differential equations in one spatial variable. Structures subject to this type of analysis include all that must withstand loads, such as buildings, bridges, aircraft and ships.
Computational neuroscienceComputational neuroscience (also known as theoretical neuroscience or mathematical neuroscience) is a branch of neuroscience which employs mathematical models, computer simulations, theoretical analysis and abstractions of the brain to understand the principles that govern the development, structure, physiology and cognitive abilities of the nervous system. Computational neuroscience employs computational simulations to validate and solve mathematical models, and so can be seen as a sub-field of theoretical neuroscience; however, the two fields are often synonymous.
Map symbolA map symbol or cartographic symbol is a graphical device used to visually represent a real-world feature on a map, working in the same fashion as other forms of symbols. Map symbols may include point markers, lines, regions, continuous fields, or text; these can be designed visually in their shape, size, color, pattern, and other graphic variables to represent a variety of information about each phenomenon being represented.
Computational scienceComputational science, also known as scientific computing, technical computing or scientific computation (SC), is a division of science that uses advanced computing capabilities to understand and solve complex physical problems. This includes Algorithms (numerical and non-numerical): mathematical models, computational models, and computer simulations developed to solve sciences (e.
Computational anatomyComputational anatomy is an interdisciplinary field of biology focused on quantitative investigation and modelling of anatomical shapes variability. It involves the development and application of mathematical, statistical and data-analytical methods for modelling and simulation of biological structures. The field is broadly defined and includes foundations in anatomy, applied mathematics and pure mathematics, machine learning, computational mechanics, computational science, biological imaging, neuroscience, physics, probability, and statistics; it also has strong connections with fluid mechanics and geometric mechanics.
Protein tertiary structureProtein tertiary structure is the three dimensional shape of a protein. The tertiary structure will have a single polypeptide chain "backbone" with one or more protein secondary structures, the protein domains. Amino acid side chains may interact and bond in a number of ways. The interactions and bonds of side chains within a particular protein determine its tertiary structure. The protein tertiary structure is defined by its atomic coordinates. These coordinates may refer either to a protein domain or to the entire tertiary structure.
Icosahedral twinsAn icosahedral twin is a nanostructure appearing in atomic clusters and also nanoparticles with some thousands of atoms. These clusters are twenty-faced, with twenty interlinked tetrahedral crystals joined along triangular (e.g. cubic-(111)) faces having three-fold symmetry. A related, more common structure has five units similarly arranged with twinning, which were known as "fivelings" in the 19th century, more recently as "decahedral multiply twinned particles", "pentagonal particles" or "star particles".
