Reaction mechanismIn chemistry, a reaction mechanism is the step by step sequence of elementary reactions by which overall chemical reaction occurs. A chemical mechanism is a theoretical conjecture that tries to describe in detail what takes place at each stage of an overall chemical reaction. The detailed steps of a reaction are not observable in most cases. The conjectured mechanism is chosen because it is thermodynamically feasible and has experimental support in isolated intermediates (see next section) or other quantitative and qualitative characteristics of the reaction.
Configuration interactionConfiguration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), interaction means the mixing (interaction) of different electronic configurations (states).
Mixture modelIn statistics, a mixture model is a probabilistic model for representing the presence of subpopulations within an overall population, without requiring that an observed data set should identify the sub-population to which an individual observation belongs. Formally a mixture model corresponds to the mixture distribution that represents the probability distribution of observations in the overall population.
States' rightsIn American political discourse, states' rights are political powers held for the state governments rather than the federal government according to the United States Constitution, reflecting especially the enumerated powers of Congress and the Tenth Amendment. The enumerated powers that are listed in the Constitution include exclusive federal powers, as well as concurrent powers that are shared with the states, and all of those powers are contrasted with the reserved powers—also called states' rights—that only the states possess.
PaperPaper is a thin sheet material produced by mechanically or chemically processing cellulose fibres derived from wood, rags, grasses, or other vegetable sources in water, draining the water through a fine mesh leaving the fibre evenly distributed on the surface, followed by pressing and drying. Although paper was originally made in single sheets by hand, almost all is now made on large machines—some making reels 10 metres wide, running at 2,000 metres per minute and up to 600,000 tonnes a year.
Calculus of variationsThe calculus of variations (or variational calculus) is a field of mathematical analysis that uses variations, which are small changes in functions and functionals, to find maxima and minima of functionals: mappings from a set of functions to the real numbers. Functionals are often expressed as definite integrals involving functions and their derivatives. Functions that maximize or minimize functionals may be found using the Euler–Lagrange equation of the calculus of variations.
Reaction progress kinetic analysisIn chemistry, reaction progress kinetic analysis (RPKA) is a subset of a broad range of kinetic techniques utilized to determine the rate laws of chemical reactions and to aid in elucidation of reaction mechanisms. While the concepts guiding reaction progress kinetic analysis are not new, the process was formalized by Professor Donna Blackmond (currently at Scripps Research Institute) in the late 1990s and has since seen increasingly widespread use.
Elliptic integralIn integral calculus, an elliptic integral is one of a number of related functions defined as the value of certain integrals, which were first studied by Giulio Fagnano and Leonhard Euler (1750). Their name originates from their originally arising in connection with the problem of finding the arc length of an ellipse. Modern mathematics defines an "elliptic integral" as any function f which can be expressed in the form where R is a rational function of its two arguments, P is a polynomial of degree 3 or 4 with no repeated roots, and c is a constant.
Monte Carlo methodMonte Carlo methods, or Monte Carlo experiments, are a broad class of computational algorithms that rely on repeated random sampling to obtain numerical results. The underlying concept is to use randomness to solve problems that might be deterministic in principle. They are often used in physical and mathematical problems and are most useful when it is difficult or impossible to use other approaches. Monte Carlo methods are mainly used in three problem classes: optimization, numerical integration, and generating draws from a probability distribution.
Total variation denoisingIn signal processing, particularly , total variation denoising, also known as total variation regularization or total variation filtering, is a noise removal process (filter). It is based on the principle that signals with excessive and possibly spurious detail have high total variation, that is, the integral of the absolute is high. According to this principle, reducing the total variation of the signal—subject to it being a close match to the original signal—removes unwanted detail whilst preserving important details such as .
