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Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of ...
Functional analysis. One of the possible modes of vibration of an idealized circular drum head. These modes are eigenfunctions of a linear operator on a function space, a common construction in functional analysis. Functional analysis is a branch of mathematical analysis, the core of which is formed by the study of vector spaces endowed with ...
Retrosynthetic analysis. Appearance. Retrosynthetic analysis is a technique for solving problems in the planning of organic syntheses. This is achieved by transforming a target molecule into simpler precursor structures regardless of any potential reactivity/interaction with reagents. Each precursor material is examined using the same method.
Synthetic organic chemistry is an applied science as it borders engineering, the "design, analysis, and/or construction of works for practical purposes". Organic synthesis of a novel compound is a problem-solving task, where a synthesis is designed for a target molecule by selecting optimal reactions from optimal starting materials.
Functionality (chemistry) In chemistry, functionality is the presence of functional groups in a molecule. A monofunctional molecule possesses one functional group, a bifunctional (or difunctional) two, a trifunctional three, and so forth. In organic chemistry (and other fields of chemistry), a molecule's functionality has a decisive influence ...
In chemistry, a reaction mechanism is the step by step sequence of elementary reactions by which overall chemical reaction occurs. [1] 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 ...
More formally, a metal–organic framework is a potentially porous extended structure made from metal ions and organic linkers. [1][2][3] An extended structure is a structure whose sub-units occur in a constant ratio and are arranged in a repeating pattern.
Bifunctionality. In chemistry, bifunctionality or difunctionality is the presence of two functional groups in a molecule. A bifunctional species has the properties of each of the two types of functional groups, such as an alcohol (−OH), amide (−CONH2), aldehyde (−CHO), nitrile (−CN) or carboxylic acid (−COOH). Many bifunctional ...