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.
StoichiometryStoichiometry (ˌstɔɪkiˈɒmᵻtri) is the relationship between the quantities of reactants and products before, during, and following chemical reactions. Stoichiometry is founded on the law of conservation of mass where the total mass of the reactants equals the total mass of the products, leading to the insight that the relations among quantities of reactants and products typically form a ratio of positive integers. This means that ,if the amounts of the separate reactants are known, then the amount of the product can be calculated.
MolalityMolality is a measure of the number of moles of solute in a solution corresponding to 1 kg or 1000 g of solvent. This contrasts with the definition of molarity which is based on a specified volume of solution. A commonly used unit for molality in chemistry is mol/kg. A solution of concentration 1 mol/kg is also sometimes denoted as 1 molal. The unit mol/kg requires that molar mass be expressed in kg/mol, instead of the usual g/mol or kg/kmol.
Input/outputIn computing, input/output (I/O, i/o, or informally io or IO) is the communication between an information processing system, such as a computer, and the outside world, possibly a human or another information processing system. Inputs are the signals or data received by the system and outputs are the signals or data sent from it. The term can also be used as part of an action; to "perform I/O" is to perform an input or output operation. are the pieces of hardware used by a human (or other system) to communicate with a computer.
Amount of substanceIn chemistry, the amount of substance (symbol n) in a given sample of matter is defined as a ratio (n = N/NA) between the number of elementary entities (N) and the Avogadro constant (NA). The entities are usually molecules, atoms, or ions of a specified kind. The particular substance sampled may be specified using a subscript, e.g., the amount of sodium chloride (NaCl) would be denoted as nNaCl. The unit of amount of substance in the International System of Units is the mole (symbol: mol), a base unit.
Ene reactionIn organic chemistry, the ene reaction (also known as the Alder-ene reaction by its discoverer Kurt Alder in 1943) is a chemical reaction between an alkene with an allylic hydrogen (the ene) and a compound containing a multiple bond (the enophile), in order to form a new σ-bond with migration of the ene double bond and 1,5 hydrogen shift. The product is a substituted alkene with the double bond shifted to the allylic position. This transformation is a group transfer pericyclic reaction, and therefore, usually requires highly activated substrates and/or high temperatures.
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.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
SimulationA simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games.
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.
Mole (unit)The mole (symbol mol) is the unit of measurement for amount of substance, a quantity proportional to the number of elementary entities of a substance. It is a base unit in the International System of Units (SI). One mole contains exactly 6.02214076e23 elementary entities (602 sextillion or 602 billion times a trillion), which can be atoms, molecules, ions, or other particles. The number of particles in a mole is the Avogadro number (symbol N0) and the numerical value of the Avogadro constant (symbol NA) expressed in mol-1.
Computer simulationComputer simulation is the process of mathematical modelling, performed on a computer, which is designed to predict the behaviour of, or the outcome of, a real-world or physical system. The reliability of some mathematical models can be determined by comparing their results to the real-world outcomes they aim to predict. Computer simulations have become a useful tool for the mathematical modeling of many natural systems in physics (computational physics), astrophysics, climatology, chemistry, biology and manufacturing, as well as human systems in economics, psychology, social science, health care and engineering.
