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.
Futures studiesFutures studies, futures research, futurism or futurology is the systematic, interdisciplinary and holistic study of social/technological advancement, and other environmental trends; often for the purpose of exploring how people will live and work in the future. Predictive techniques, such as forecasting, can be applied, but contemporary futures studies scholars emphasize the importance of systematically exploring alternatives. In general, it can be considered as a branch of the social sciences and an extension to the field of history.
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.
Electromotive forceIn electromagnetism and electronics, electromotive force (also electromotance, abbreviated emf, denoted or ) is an energy transfer to an electric circuit per unit of electric charge, measured in volts. Devices called electrical transducers provide an emf by converting other forms of energy into electrical energy. Other electrical equipment also produce an emf, such as batteries, which convert chemical energy, and generators, which convert mechanical energy. This energy conversion is achieved by physical forces applying physical work on electric charges.
Radical (chemistry)In chemistry, a radical, also known as a free radical, is an atom, molecule, or ion that has at least one unpaired valence electron. With some exceptions, these unpaired electrons make radicals highly chemically reactive. Many radicals spontaneously dimerize. Most organic radicals have short lifetimes. A notable example of a radical is the hydroxyl radical (HO·), a molecule that has one unpaired electron on the oxygen atom. Two other examples are triplet oxygen and triplet carbene (꞉CH2) which have two unpaired electrons.
Work functionIn solid-state physics, the work function (sometimes spelt workfunction) is the minimum thermodynamic work (i.e., energy) needed to remove an electron from a solid to a point in the vacuum immediately outside the solid surface. Here "immediately" means that the final electron position is far from the surface on the atomic scale, but still too close to the solid to be influenced by ambient electric fields in the vacuum. The work function is not a characteristic of a bulk material, but rather a property of the surface of the material (depending on crystal face and contamination).
DelimiterA delimiter is a sequence of one or more characters for specifying the boundary between separate, independent regions in plain text, mathematical expressions or other data streams. An example of a delimiter is the comma character, which acts as a field delimiter in a sequence of comma-separated values. Another example of a delimiter is the time gap used to separate letters and words in the transmission of Morse code. In mathematics, delimiters are often used to specify the scope of an operation, and can occur both as isolated symbols (e.
Spin–spin relaxationIn physics, the spin–spin relaxation is the mechanism by which Mxy, the transverse component of the magnetization vector, exponentially decays towards its equilibrium value in nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI). It is characterized by the spin–spin relaxation time, known as T2, a time constant characterizing the signal decay. It is named in contrast to T1, the spin–lattice relaxation time.
FutureThe future is the time after the past and present. Its arrival is considered inevitable due to the existence of time and the laws of physics. Due to the apparent nature of reality and the unavoidability of the future, everything that currently exists and will exist can be categorized as either permanent, meaning that it will exist forever, or temporary, meaning that it will end. In the Occidental view, which uses a linear conception of time, the future is the portion of the projected timeline that is anticipated to occur.
Galvani potentialIn electrochemistry, the Galvani potential (also called Galvani potential difference, or inner potential difference, Δφ, delta phi) is the electric potential difference between two points in the bulk of two phases. These phases can be two different solids (e.g., two metals joined together), or a solid and a liquid (e.g., a metal electrode submerged in an electrolyte). The Galvani potential is named after Luigi Galvani. First, consider the Galvani potential between two metals.
