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
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• C. L. Dumoulin, G. C. Levy:
  Development of an interactive spectral analysis system. Application to NMR spectroscopy. 9-18
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• Nelson L. Max, Deepak Malhorta, Anton J. Hopfinger:
  Computer graphics and the generation of DNA confirmations for intercalation studies. 19-27
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• Jon E. Weinzierl:
  The use of linear programming in curve fitting. 29-32
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• 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
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• Hans Dolhaine:
  A computer program for the enumeration of substitutional isomers. 41-48
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• David C. Foyt:
  A minicomputer-based system for process control, data acquisition, and data analysis in a diverse fast kinetics facility. 49-54
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• 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
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• A. Grant Mauk, Robert A. Scott:
  A calculator program for determination of phosphate buffer composition. 67-69
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• DeLos F. DeTar:
  A. Balfour and D. H. Marwick, FORTRAN 77, Heinemann Educational Books Ltd., 22 Bedford Square, London WCIB 3HH (1979). 71
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Volume 5, Number 2-3, 1981

• Zoltán Kovács, István Mezey:
  Fortran Program to determine diffusion constants. 73-77
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• Michael Ramek, Harald Paulson Fritzer:
  Symmetry adaptation in molecular ab-initio calculations - an alternative approach. 79-84
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• Luisa Barino:
  Use of a least-squares best molecular fit routine in a steric comparison of flexible molecules. 85-90
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• Zahari Zlatev, Kjeld Schaumburg, Jerzy Wasniewski:
  A testing scheme for subroutines solving large linear problems. 91-100
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• Robert J. Fraatz, William H. Rahe, Fritz S. Allen:
  A digital simulation of phase sensitive detection. 101-105
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• Bernhard Reiser:
  LCAO---SCF-calculations of the cluster (Nb₆Br₁₂)Cl₆²- and (Nb₆Br₆Cl₆)Br₆². 107-110
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• Piercarlo Fantucci, Gianfranco Pacchioni, Stefano Polezzo, Jaime Fernández Rico:
  Computer generation of symmetry-adapted molecular orbitals. 111-115
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• 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
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• C. L. Dumoulin, G. C. Levy, F. A. L. Net:
  An FFT algorithm for virtually stored data. 125-138
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• Walter W. Jones, Jay P. Boris:
  An Algorithm for multispecies diffusion fluxes. 139-146
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Volume 5, Number 4, 1981

• David Edelson:
  Computational techniques for the study of reaction processes : An overview. 149-150
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• George D. Byrne:
  Software for differential systems and applications involving macroscopic kinetics. 151-158
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• John C. Tully:
  Computer simulation of the dynamics of chemical processes. 159-165
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• Herschel Rabitz:
  Chemical sensitivity analysis theory with applications to molecular dynamics and kinetics. 167-180
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• Sally E. O'Connor, Thomas A. Spraggins, Charles M. Grishman:
  Interfacing a microcomputer with the varian E-line series EPR spectrometer. 181-184
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• DeLos F. DeTar:
  Computer for imagemaking : D. R. Clark (Ed.) Pergamon Press, Oxford, 1981, 152pp. 185
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