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Gaussian / ˈɡaʊsiən / is a general purpose computational chemistry software package initially released in 1970 by John Pople [1][2] and his research group at Carnegie Mellon University as Gaussian 70. [3] It has been continuously updated since then. [4] The name originates from Pople's use of Gaussian orbitals to speed up molecular ...
The Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.
Basis set (chemistry) In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for ...
Computational chemistry. A dichromium metal complex with electrostatic field surrounding it. Modelled using WebMO. [1] Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [2] It uses methods of theoretical chemistry incorporated into computer programs to calculate the ...
J. -coupling. In nuclear chemistry and nuclear physics, J-couplings (also called spin-spin coupling or indirect dipole–dipole coupling) are mediated through chemical bonds connecting two spins. It is an indirect interaction between two nuclear spins that arises from hyperfine interactions between the nuclei and local electrons. [1]
Note: Fisher's G-test in the GeneCycle Package of the R programming language (fisher.g.test) does not implement the G-test as described in this article, but rather Fisher's exact test of Gaussian white-noise in a time series. [10] Another R implementation to compute the G statistic and corresponding p-values is provided by the R package entropy.
Also acid ionization constant or acidity constant. A quantitative measure of the strength of an acid in solution expressed as an equilibrium constant for a chemical dissociation reaction in the context of acid-base reactions. It is often given as its base-10 cologarithm, p K a. acid–base extraction A chemical reaction in which chemical species are separated from other acids and bases. acid ...
Pseudocode. In computer science, pseudocode is a description of the steps in an algorithm using a mix of conventions of programming languages (like assignment operator, conditional operator, loop) with informal, usually self-explanatory, notation of actions and conditions. [1][2] Although pseudocode shares features with regular programming ...