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Mathematical Challenges from Theoretical/Computational Chemistry
American Physical Society.
Experimental procedure to determine the magnitude of a property of a substance. Usually used in a biological or biochemical context.
Algorithmic process applied to matrices to result in all nonzero terms being close to the diagonal.
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.
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.
Nickname for fullerene (see below). Usually applied to the prototypical C60 molecule.
Proteins central to the immune response that have been artificially endowed with catalytic properties.
Chemical compound consisting of two or more ring molecules that are unconnected by chemical bonds but linked by topological entanglement.
Linear graph (vertices linked by bonds) that is connected but contains no closed polygons.
Geometric or topological property of a molecule or other structured object distinguishing it from its mirror image (i.e., "handedness").
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.
Software package for quantum chemical calculations.