A computer program is described for identification of chiral centers in molecules. Essential input to the program includes both atomic and bonding information. The program does not require computer graphic input-output. (BB)

The application of molecular mechanics (a nonquantum mechanical method for solving problems concerning molecular geometries) to calculate force fields for n-butane and cyclohexane is discussed. Implications regarding the stable conformations of the example molecules are also discussed. (Author/SK)

Describes a Simple Huckel Molecular Orbital (SHMO) computer program written in BASIC and suitable for use on a variety of common microcomputers. (SK)

Describes a computer program that generates a random string of amino acids and guides the student in determining the correct sequence of a given protein by using experimental analytic data for that protein. (MLH)

The RKR method for determining accurate potential energy curves is described. Advantages of using the method (compared to Morse procedure) and a TRS-80 computer program which calculates the classical turning points by an RKR method are also described. The computer program is available from the author upon request. (Author/JN)

Provides sample output and describes a program for programmable calculators that determines the molecular parameters of any type of diatomic molecule. (CS)

Molecular mechanics is a nonquantum mechanical method for solving problems concerning molecular geometries and energy. Methodology based on: the principle of combining potential energy functions of all structural features of a particular molecule into a total force field; derivation of basic equations; and use of available computer programs is…

Describes a student project which requires limited knowledge of Fortran and only minimal computing resources. The results illustrate such important principles of quantum mechanics as the variation theorem and the virial theorem. Presents sample calculations and the subprogram for energy calculations. (GS)

Describes a computer program that teaches the concept of spatial distributions of atoms in a molecule and another program that simulates the kinetic progress of a chemical reaction. (MLH)

Highlighted are characteristics of programs written for a pocket-sized programmable calculator to analyze mass spectra data (such as displaying high resolution masses for formulas, predicting whether formulas are stable molecules or molecular ions, determining formulas by isotopic abundance measurement) in a laboratory or classroom. (CS)

The Cambridge Crystallographic Data Centre is concerned with the retrieval, evaluation, synthesis, and dissemination of structural data based on diffraction methods. The source of input is almost entirely primary journals. Bibliographic information and numeric data on crystal and molecular structures are on magnetic tapes. The bibliographic file…

Thirteen computer/calculator programs (available from authors) are described. These include: representation of molecules as 3-D models; animated 3-D graphical display of line drawings of molecules; principles of Fourier-transform nuclear magnetic resonance; tutorial program for pH calculation; balancing chemical reactions using a hand-held…