Computers & Chemistry, Volume 10

Volume 10, Number 1, 1986

• Christian Opitz:
  The choice of initial vectors for the calculation of the eigenvectors of multiple eigenvalues of a symmetric tri-diagonal matrix by Wielandt's iteratio. 1-2
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• Kenneth R. Beerwinkle, Ross C. Beier, Bradford P. Mundy:
  Computer pattern recognition of 13C NMR data for classification of glycosides. 3-8
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• Andy J. Morffew, S. J. P. Todd:
  The use of prolog as a protein querying language. 9-14
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• Bruce E. Wilson, Jiin Wu Chai, Christine G. Enke:
  Ion trajectory modelling in time-dependent potential fields: Applicaion to RF-only quadrupoles. 15-19
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• Piotr Paneth:
  Evaluation of normal frequencies for isotopic nonlinear X-Y-Z molecules by a programmable calculator. 21-26
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• J. B. Parra Soto, C. Otero Arean:
  Computer program for determining the porous texture of solids using a modified broekhoff-de boer method. 27-30
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• Hari Gunasingham, K. P. Ang, P. C. Thiak:
  Configuring a dual processor based microcomputer as an integrator for chromatophy applications. 31-39
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• Harry G. Hecht:
  Construction of the crystal field hamiltonian for f-electrons according to the angular overlap model for an arbitrary distribution of ligands. 41-46
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• James Kao, Loraine Watt:
  An interactive computer program to draw Newman projections. 47-79
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• R. Voets, L. C. van Poucke, J.-P. François:
  Warning to the users of the "GEOMO" program system. 81
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• DeLos F. DeTar:
  Microcomputers in the process industry : E.R. Robinson, Ellis Horwood Limited, Chichester, 1985. ISBN 0 85312-723-9. Distributed by John Wiley & Sons, Halsted Press, New York, in the U.S.A.. 83
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Volume 10, Number 2, 1986

• J. L. Ayme, Michel Arbelot, Michel Chanon:
  Computer analysis to produce univocal reactions sets: Possible application to the analysis of complex mixtures. 85-96
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• Johan Åqvist:
  A simple way to calculate the axis of an -helix. 97-99
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• Carlos F. Bunge, Gerardo Cisneros:
  Internal sort modules based on two-way merge algorithms. 101-108
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• Carlos F. Bunge, Gerardo Cisneros:
  Sorting large lists of small items: A module for scientifically oriented applications. 109-133
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• Carlos F. Bunge, Gerardo Cisneros:
  Bin sort module to order large lists of small items: A module for scientifically oriented applications. 135-151
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• Carlos F. Bunge, Gerardo Cisneros:
  A modular package for efficient I/O operations. 153-161
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• Philip K. Hopke, S. Dharmavaram:
  Recent improvements to fantasia, a target transformation factor analysis program. 163-164
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Volume 10, Number 3, 1986

• Steven L. Gallion, Ronald M. Levy, Paul K. Weiner, Fumio Hirata:
  Implementation of a macromolecular mechanics program on a cyber 205 supercomputer. 165-173
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• K. P. Cross, C. G. Enke:
  A Spectral matching system for MS/MS data. 175-181
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• Thomas Brittain:
  Microcomputer based programs for the analysis and simulation of presteady state kinetics. 183-185
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• Emilio Roldán, Manuel Dominguez, Domingo Gonzalez-Arjona:
  Programmable microcomputer-controlled ramp generator for use in electrochemical experiments. 187-191
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• David N. J. White, J. Kelvin Tyler, Matthew R. Lindley:
  High performance microcomputer molecular modelling. 193-199
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• Kurt Kalcher, Christian Jorde:
  Improved data processing for electroanalytical measurements. 201-218
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• P. Senn:
  Computer graphics with lines of variable thickness. 219-221
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• Richard A. Newmark:
  Calculation of NMR spectra of substituted benzenes using a microcomputer. 223-228
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• W. K. Winnett, C. P. Nash:
  Ewald's method for calculating lattice sums in ionic crystals. 229-237
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• Hans Dolhaine, John S. Garavelli, Jack E. Leonard:
  Comments on papers concerning computer enumeration of permutation isomers. 239-240
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Volume 10, Number 4, 1986

• Robert Skarjune:
  Derivation and implementation of an efficient fast fourier transform algorithm (EFFT). 241-251
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• J.-M. Bernassau, F. Boissiere, J. F. Thomas:
  Density matrix calculations using formal language. I: Simulation of NMR pulse sequences. 253-257
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• Annik Vivier Bunge, Carlos F. Bunge:
  HQRII1: An accurate, portable and fast diagonalization routine. 259-268
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• Manuel Berrondo, Annik Vivier Bunge, Carlos F. Bunge:
  VHQRII: An accurate, modular and fast diagonalization routine for vector processors. 269-279
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• Gerardo Cisneros, Manuel Berrondo, Carlos F. Bunge:
  DVDSON: A subroutine to evaluate selected sets of eigenvalues and eigenvectors of large symmetric matrices. 281-291
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• Pankaj S. Dhar:
  A comparative study of different methods for the analysis of TGA curves. 293-297
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• Claus-Wilhelm von der Lieth, Robert E. Carter, Daniel P. Dolata, Tommy Liljefors:
  Depth-cueing on monochrome raster scan terminals for small molecule modeling. 299-306
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• Antoni K. Wisor:
  Comment on HQRII A fast diagonalization subroutine. 307
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• Kjeld Rasmussen:
  Three-dimensional description of molecular normal vibrations. 309
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