APS

American Physical Society.

Assay

Experimental procedure to determine the magnitude of a property of a substance. Usually used in a biological or biochemical context.

B

Band reduction

Algorithmic process applied to matrices to result in all nonzero terms being close to the diagonal.

Bar-coding

Familiar supermarket technology applied to efficient automated screening of compounds in the pharmaceutical industry: physical labels for packages with patterns of black and white parallel bars that encode text and numeric information.

Bechgaard salts

Organoselenium ionic compounds exhibiting low-temperature superconductivity.

Biological assay

An experimental procedure to test molecules for their ability to elicit a biochemical or pharmacological response.

Born-Oppenheimer approximation, potential surface

Approximate separation of variables in atomic and molecular quantum mechanics justified by the large ratio of nuclear to electron masses; also the potential energy surface resulting therefrom, as a function of nuclear positions.

Breit-Pauli relativistic corrections

An approximate correction for relativistic effects, used as a perturbation to solutions of the intrinsically nonrelativistic Schrödinger wave equation.

Buckyball

Nickname for fullerene (see below). Usually applied to the prototypical C60 molecule.

C

Catalytic antibodies

Proteins central to the immune response that have been artificially endowed with catalytic properties.

Catenane

Chemical compound consisting of two or more ring molecules that are unconnected by chemical bonds but linked by topological entanglement.

Cayley tree

Linear graph (vertices linked by bonds) that is connected but contains no closed polygons.

Chirality

Geometric or topological property of a molecule or other structured object distinguishing it from its mirror image (i.e., "handedness").

Clique detection

Computational procedure to identify the common subgraph(s) of a pair of graphs, especially the maximal common subgraph.

Cluster analysis, clustering

The grouping of chemical compounds, usually on the basis of many distinct attributes, so that members of any one grouping resemble one another, but are clearly different from those of all other groupings.

COLUMBUS

Software package for quantum chemical calculations.

Combinatorial synthesis (combinatorial chemistry)

A procedure for the simultaneous synthesis of a collection of related molecules, usually accomplished on a polymeric support.



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