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.
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.
Albert Einstein'Albert Einstein' (ˈaɪnstaɪn ; ˈalbɛʁt ˈʔaɪnʃtaɪn; 14 March 1879 – 18 April 1955) was a German-born theoretical physicist, widely held to be one of the greatest and most influential scientists of all time. Best known for developing the theory of relativity, he also made important contributions to quantum mechanics, and was thus a central figure in the revolutionary reshaping of the scientific understanding of nature that modern physics accomplished in the first decades of the twentieth century.
Mass–energy equivalenceIn physics, mass–energy equivalence is the relationship between mass and energy in a system's rest frame, where the two quantities differ only by a multiplicative constant and the units of measurement. The principle is described by the physicist Albert Einstein's formula: . In a reference frame where the system is moving, its relativistic energy and relativistic mass (instead of rest mass) obey the same formula. The formula defines the energy E of a particle in its rest frame as the product of mass (m) with the speed of light squared (c2).
Physical propertyA physical property is any property that is measurable, involved in the state of a physical system, whose value represents the intensity on the object's state and behavior. The changes in the physical properties of a system can be used to describe its changes between momentary states. A quantifiable physical property is called physical quantity. Measurable physical quantities are often referred to as observables. Physical properties are often characterized as intensive and extensive properties.
Einstein's thought experimentsA hallmark of Albert Einstein's career was his use of visualized thought experiments (Gedankenexperiment) as a fundamental tool for understanding physical issues and for elucidating his concepts to others. Einstein's thought experiments took diverse forms. In his youth, he mentally chased beams of light. For special relativity, he employed moving trains and flashes of lightning to explain his most penetrating insights. For general relativity, he considered a person falling off a roof, accelerating elevators, blind beetles crawling on curved surfaces and the like.
LiquidA liquid is a nearly incompressible fluid that conforms to the shape of its container but retains a nearly constant volume independent of pressure. It is one of the four fundamental states of matter (the others being solid, gas, and plasma), and is the only state with a definite volume but no fixed shape. The density of a liquid is usually close to that of a solid, and much higher than that of a gas. Therefore, liquid and solid are both termed condensed matter.
Liquid oxygenLiquid oxygen—abbreviated LOx, LOX, LOXygen or Lox in the aerospace, submarine and gas industries—is the liquid form of molecular oxygen. It was used as the oxidizer in the first liquid-fueled rocket invented in 1926 by Robert H. Goddard, an application which has continued to the present. Liquid oxygen has a light or pale cyan color and is strongly paramagnetic: it can be suspended between the poles of a powerful horseshoe magnet. Liquid oxygen has a density of , slightly denser than liquid water, and is cryogenic with a freezing point of and a boiling point of at .
Water modelIn computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of models have been developed. In general, these can be classified by the following three points; (i) the number of interaction points called site, (ii) whether the model is rigid or flexible, (iii) whether the model includes polarization effects.
Binary relationIn mathematics, a binary relation associates elements of one set, called the domain, with elements of another set, called the codomain. A binary relation over sets X and Y is a new set of ordered pairs (x, y) consisting of elements x in X and y in Y. It is a generalization of the more widely understood idea of a unary function. It encodes the common concept of relation: an element x is related to an element y, if and only if the pair (x, y) belongs to the set of ordered pairs that defines the binary relation.
Antisymmetric relationIn mathematics, a binary relation on a set is antisymmetric if there is no pair of distinct elements of each of which is related by to the other. More formally, is antisymmetric precisely if for all or equivalently, The definition of antisymmetry says nothing about whether actually holds or not for any . An antisymmetric relation on a set may be reflexive (that is, for all ), irreflexive (that is, for no ), or neither reflexive nor irreflexive. A relation is asymmetric if and only if it is both antisymmetric and irreflexive.
