Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
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.
ParticleIn the physical sciences, a particle (or corpuscule in older texts) is a small localized object which can be described by several physical or chemical properties, such as volume, density, or mass. They vary greatly in size or quantity, from subatomic particles like the electron, to microscopic particles like atoms and molecules, to macroscopic particles like powders and other granular materials. Particles can also be used to create scientific models of even larger objects depending on their density, such as humans moving in a crowd or celestial bodies in motion.
Elementary particleIn particle physics, an elementary particle or fundamental particle is a subatomic particle that is not composed of other particles. The Standard Model presently recognizes seventeen distinct particles, twelve fermions and five bosons. As a consequence of flavor and color combinations and antimatter, the fermions and bosons are known to have 48 and 13 variations, respectively. Among the 61 elementary particles embraced by the Standard Model number electrons and other leptons, quarks, and the fundamental bosons.
Coulomb's lawCoulomb's inverse-square law, or simply Coulomb's law, is an experimental law of physics that calculates the amount of force between two electrically charged particles at rest. This electric force is conventionally called electrostatic force or Coulomb force. Although the law was known earlier, it was first published in 1785 by French physicist Charles-Augustin de Coulomb, hence the name. Coulomb's law was essential to the development of the theory of electromagnetism and maybe even its starting point, as it allowed meaningful discussions of the amount of electric charge in a particle.
Subatomic particleIn physics, a subatomic particle is a particle smaller than an atom. According to the Standard Model of particle physics, a subatomic particle can be either a composite particle, which is composed of other particles (for example, a proton, neutron, or meson), or an elementary particle, which is not composed of other particles (for example, an electron, photon, or muon). Particle physics and nuclear physics study these particles and how they interact.
Particle physicsParticle physics or high energy physics is the study of fundamental particles and forces that constitute matter and radiation. The fundamental particles in the universe are classified in the Standard Model as fermions (matter particles) and bosons (force-carrying particles). There are three generations of fermions, although ordinary matter is made only from the first fermion generation. The first generation consists of up and down quarks which form protons and neutrons, and electrons and electron neutrinos.
Charged particleIn physics, a charged particle is a particle with an electric charge. It may be an ion, such as a molecule or atom with a surplus or deficit of electrons relative to protons. It can also be an electron or a proton, or another elementary particle, which are all believed to have the same charge (except antimatter). Another charged particle may be an atomic nucleus devoid of electrons, such as an alpha particle. A plasma is a collection of charged particles, atomic nuclei and separated electrons, but can also be a gas containing a significant proportion of charged particles.
File systemIn computing, a file system or filesystem (often abbreviated to fs) is a method and data structure that the operating system uses to control how data is stored and retrieved. Without a file system, data placed in a storage medium would be one large body of data with no way to tell where one piece of data stopped and the next began, or where any piece of data was located when it was time to retrieve it. By separating the data into pieces and giving each piece a name, the data are easily isolated and identified.
Computer fileIn computing, a computer file is a resource for recording data on a computer storage device, primarily identified by its . Just as words can be written on paper, so can data be written to a computer file. Files can be shared with and transferred between computers and mobile devices via removable media, networks, or the Internet. Different are designed for different purposes. A file may be designed to store an , a written message, a video, a program, or any wide variety of other kinds of data.
File managerA file manager or file browser is a computer program that provides a user interface to manage and folders. The most common performed on files or groups of files include creating, opening (e.g. , playing, editing or printing), renaming, , , and searching for files, as well as modifying s, properties and . Folders and files may be displayed in a hierarchical tree based on their directory structure. Graphical file managers may support copying and moving of files through "copy and paste" and "cut and paste" respectively, as well as through drag and drop, and a separate menu for selecting the target path.
Electric potentialThe electric potential (also called the electric field potential, potential drop, the electrostatic potential) is defined as the amount of work energy needed per unit of electric charge to move this charge from a reference point to the specific point in an electric field. More precisely, it is the energy per unit charge for a test charge that is so small that the disturbance of the field under consideration is negligible.
Text fileA text file (sometimes spelled textfile; an old alternative name is flatfile) is a kind of that is structured as a sequence of of electronic text. A text file exists stored as data within a . In operating systems such as CP/M and MS-DOS, where the operating system does not keep track of the file size in bytes, the end of a text file is denoted by placing one or more special characters, known as an (EOF) marker, as padding after the last line in a text file.
InkInk is a gel, sol, or solution that contains at least one colorant, such as a dye or pigment, and is used to color a surface to produce an , text, or design. Ink is used for drawing or writing with a pen, brush, reed pen, or quill. Thicker inks, in paste form, are used extensively in letterpress and lithographic printing. Ink can be a complex medium, composed of solvents, pigments, dyes, resins, lubricants, solubilizers, surfactants, particulate matter, fluorescents, and other materials.
File descriptorIn Unix and Unix-like computer operating systems, a file descriptor (FD, less frequently fildes) is a process-unique identifier (handle) for a or other input/output resource, such as a pipe or network socket. File descriptors typically have non-negative integer values, with negative values being reserved to indicate "no value" or error conditions. File descriptors are a part of the POSIX API.
File formatA file format is a standard way that information is encoded for storage in a . It specifies how bits are used to encode information in a digital storage medium. File formats may be either proprietary or free. Some file formats are designed for very particular types of data: PNG files, for example, store bitmapped using lossless data compression. Other file formats, however, are designed for storage of several different types of data: the Ogg format can act as a container for different types of multimedia including any combination of audio and video, with or without text (such as subtitles), and metadata.
HistoryHistory (derived ) is the systematic study and documentation of the human past. The period of events before the invention of writing systems is considered prehistory. "History" is an umbrella term comprising past events as well as the memory, discovery, collection, organization, presentation, and interpretation of these events. Historians seek knowledge of the past using historical sources such as written documents, oral accounts, art and material artifacts, and ecological markers.
India inkIndia ink (British English: Indian ink; also Chinese ink) is a simple black or coloured ink once widely used for writing and printing and now more commonly used for drawing and outlining, especially when inking comic books and comic strips. India ink is also used in medical applications. Compared to other inks, such as the iron gall ink previously common in Europe, India ink is noted for its deep, rich black. It is commonly applied with a brush (such as an ink brush) or dip pen.
