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Computers & Chemistry, Volume 5
Volume 5, Number 1, 1981
- Bradley A. Roscoe, Philip K. Hopke
:
omparison of weighted and unweighted target transformation rotations in factor analysis. 1-7 - C. L. Dumoulin, George C. Levy:
Development of an interactive spectral analysis system. Application to NMR spectroscopy. 9-18 - Nelson L. Max, Deepak Malhorta, Anton J. Hopfinger:
Computer graphics and the generation of DNA confirmations for intercalation studies. 19-27 - Jon E. Weinzierl:
The use of linear programming in curve fitting. 29-32 - John F. Ogilvie, M. A. Abu-Elgheit:
Statistical correlation of molecular structure with boiling points of N-heterocyclic compounds: Multiple linear regression analysis. 33-39 - Hans Dolhaine:
A computer program for the enumeration of substitutional isomers. 41-48 - David C. Foyt:
A minicomputer-based system for process control, data acquisition, and data analysis in a diverse fast kinetics facility. 49-54 - Angelo Tulumello, J. D. Tulumello:
Yates' method analysis of 2n factorial design of experiments using the TI-59, for n = 3, 4, 5, 6. 55-66 - A. Grant Mauk, Robert A. Scott
A calculator program for determination of phosphate buffer composition. 67-69 - DeLos F. DeTar:
A. Balfour and D. H. Marwick, FORTRAN 77, Heinemann Educational Books Ltd., 22 Bedford Square, London WCIB 3HH (1979). 71
Volume 5, Number 2-3, 1981
- Zoltán Kovács, István Mezey:
Fortran Program to determine diffusion constants. 73-77 - Michael Ramek, Harald Paulson Fritzer:
Symmetry adaptation in molecular ab-initio calculations - an alternative approach. 79-84 - Luisa Barino:
Use of a least-squares best molecular fit routine in a steric comparison of flexible molecules. 85-90 - Zahari Zlatev
A testing scheme for subroutines solving large linear problems. 91-100 - Robert J. Fraatz, William H. Rahe, Fritz S. Allen:
A digital simulation of phase sensitive detection. 101-105 - Bernhard Reiser:
LCAO---SCF-calculations of the cluster (Nb6Br12)Cl62- and (Nb6Br6Cl6)Br62. 107-110 - Piercarlo Fantucci, Gianfranco Pacchioni, Stefano Polezzo, Jaime Fernández Rico:
Computer generation of symmetry-adapted molecular orbitals. 111-115 - Jean-Jacques Villenave, Jean-Paul Bop, Claude Filliatre, Bernard Maillard:
Etudes cinétiques, par analyse microcalorimétrique différentielle, de décompositions complexes d'amorceurs radicalaires: Calcul des parametres. 117-123 - C. L. Dumoulin, George C. Levy, F. A. L. Net:
An FFT algorithm for virtually stored data. 125-138 - Walter W. Jones, Jay P. Boris:
An Algorithm for multispecies diffusion fluxes. 139-146
Volume 5, Number 4, 1981
- David Edelson:
Computational techniques for the study of reaction processes : An overview. 149-150 - George D. Byrne:
Software for differential systems and applications involving macroscopic kinetics. 151-158 - John C. Tully:
Computer simulation of the dynamics of chemical processes. 159-165 - Herschel Rabitz:
Chemical sensitivity analysis theory with applications to molecular dynamics and kinetics. 167-180 - Sally E. O'Connor, Thomas A. Spraggins, Charles M. Grishman:
Interfacing a microcomputer with the varian E-line series EPR spectrometer. 181-184 - DeLos F. DeTar:
Computer for imagemaking : D. R. Clark (Ed.) Pergamon Press, Oxford, 1981, 152pp. 185
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