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ORCIDComputers & Chemistry, Volume 9
Volume 9, Number 1, 1985
- Michael L. Connolly, Arthur J. Olson:
GRANNY, a companion to GRAMPS for the real-time manipulation of macromolecular models. 1-6 - J. Morales, José L. Tirado
:
A procedure for the analysis of gas adsorption measurements. 7-9 - R. S. Tse:
Microcomputer automation of the determination of activation energy. 11-17 - Foo-Tim Chau:
An iterative method for Franck-Condon factor calculations with the use of the morse potential function to estimate equilibrium bond lengths of diatom. 19-22 - Joseph W. Hovanec, J. Richard Ward:
Nonlinear least-squares fitting of first-order rate coefficients (comparison between the Gauss-Seidel method and Swain's KORE program). 23-25 - Robin A. Gordon, Andreas Müller:
An algorithm for determining possible empirical formulae of chemical compounds. 27-38 - P. Sevilla, S. Lago:
A fast algorithm to calculate shortest distances between linear segments and angular averages for soft repulsive potentials depending on shortest dista. 39-42 - Krishnan Balasubramanian:
Computer-assisted enumeration of walks and self-returning walks on chemical graphs. 43-52 - J. G. Balz, R. A. Bernheim, L. P. Gold, T. Linn:
Unlimited data acquisition at moderately high sampling frequencies with a microcomputer. 53-55 - Ross C. Beier:
A calculator program for computing quantities of solvents required when changing percentages in solvent systems. 57-60 - Donald W. Boerth, Wen-Hsing Yang:
The electron projection function: Integrated electron densities from NDO-type wave functions. 61-76 - DeLos F. DeTar:
Interactive FORTRAN 77, a hands-on approach : Edited by I. D. Chivers and M. W. Clark, Ellis Horwood Limited. 77 - DeLos F. DeTar:
Methods in computational molecular physics : Edited by G. H. F. Diercksen and S. Wilson, D. Reidel Publishing Company, Dordrecht, Holland, 1983. 78
Volume 9, Number 2, 1985
- Edward C. Kirby:
The characteristic polynomial: Evaluation as a function of X and as a function of the characteristic polynomials of a linear polyenes using a small com. 79-83 - David D. Clark, Sheldon M. Schuster:
A small laboratory data system. 85-97 - T. N. Gallaher, Frank A. Palocsay, J. S. Phillips:
A microcomputer/hall probe data acquisition system for a magnetic sector mass spectrometer. 99-107 - Akio Kuwae, Shigeki Obata, Kazuhiko Hanai:
Three-dimensional description of molecular normal vibrations. 109-113 - F. J. Olivares del Valle, A. López Piñeiro, Alberto Requena:
Calculation of the absolute infrared frequencies and intensities of a diatomic molecule or of local diatomic groups. 115-120 - P. Senn:
The placement of the outer sphere in muffin : Tin X calculations. 121-122 - Zdenko A. Tomai:
SHQRII: An improved, fast, portable diagonalization routine. 123-132 - John S. Garavelli, Jack E. Leonard:
Improvements in the computer enumeration of permutation isomers. 133-147 - D. Jutras, W. I. Patterson, M. Perrier, C. Chavarie:
Programmable calculator section Solving simultaneous ordinary first-order differential equations using a programmable calculator. 149-154 - Edward C. Kirby:
A general method for finding principal resonance structures for conjugated systems by semi-random searching of an adjacency matrix. 155-163
Volume 9, Number 3, 1985
- Robert S. McDowell, David L. Grier, Andrew Streitwieser Jr.:
Demarcation and integration of gridded data. 165-169 - John F. Federici, W. Phillip Helman, Gordon L. Hug, C. Kane, L. K. Patterson:
A work station for laboratory data acquisition: flourescence lifetime apparatus. 171-177 - Gyula Dömötör, M. I. Bán:
Program for assigning molecular orbitals to irreducible representations of symmetry groups. 179-182 - E. KatzCarl W. David:
Assembling coordinates of individual helices into collagen-like aggregates. 183-184 - Rafael Andreu, Juan A. Cejudo, Enrique Sánchez Marcos:
IONPIT: A full implementation of Pitzer's ion interaction treatment. 185-190 - Kevin E. Gilbert, Joseph J. Gajewski:
Numerical methods: An implementation of difsub on an ibm-pc. 191-194 - F. J. Bermejo, M. Rico, Tapani Ryhänen, E. Martìnez, J. Garcìa, J. Santoro:
Moltw: A program for conformational studies using empirical functions - I. Description and general evaluation. 195-201 - J. D. Bossaerts, G. L. Lemiére, F. C. Alderweireldt:
Determination of the first order reaction rate constant by weighted linear regression. 203-207 - J. Eric Nordlander, Angus F. Bond IV, Morris Bader:
Atcoor: A program for calculation and utilization of molecular atomic doordinates from bond parameters. 209-235 - B. Weiss-Lopez, W. H. Fink, C. P. Nash:
Normal Coordinate Calculations on a Microcomputer ag. 237-245
Volume 9, Number 4, 1985
- J. Ciosowski, A. M. Turek:
An Algorithm to generate the compact name of benzenoid hydrocarbons. 247-257 - Kimiko Mizutani, Masayuki Toyama, Katsuhiko Taguchi, Shiro Mastumoto:
An application of computer animation in the study of dynamical aspects of nonadiabatic transitions in the Li-H2 system. 259-267 - Loraine Watt, James Kao:
Chemical Draftsman (CDRAFT). 269-277 - Micheline Grignon-Dubois, Michel Laguerre:
Programme de simulation de spectres RMN 29Si Obtenus par inversion selective de population. 279-284 - Yoshiyuki Hase:
Evaluation of one-center coulomb integrals involving s-functions by a programmable calculator. 285-287 - J. R. Kingsley, Richard L. Hilderbrandt:
An algorithm for entering mathematical functions as input to a fortran program. 289-293 - Harry G. Hecht:
Calculation of the crystal field hamiltonian for an arbitrary distribution of ligands. 295-299 - Roger Rowlett:
A low cost system for the graphical display of space-filling models of proteins. 301-315 - R. S. Tse:
An inexpensive chromatographic data system for the apple II. 317-323 - DeLos F. DeTar:
Pascal for FORTRAN programmers: By Robert Weiss and Charles Seiter, Addison-Wesley. 325 - DeLos F. DeTar:
Computer education of chemists: Edited by Peter Lykos, John Wiley & Sons. 325 - DeLos F. DeTar:
Logical and combinatorial algorithms for drug design: By V. E. Golender and A. B. Rozenblit, Research Studies Press Ltd. ISBN 0-471-90266-7, Letchworth, Hertfordshire, England 1983. 325
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