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ORCIDComputers & 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
- Kenneth R. Beerwinkle, Ross C. Beier, Bradford P. Mundy:
Computer pattern recognition of 13C NMR data for classification of glycosides. 3-8 - Andy J. Morffew, S. J. P. Todd:
The use of prolog as a protein querying language. 9-14 - Bruce E. Wilson
, Jiin Wu Chai, Christine G. Enke:
Ion trajectory modelling in time-dependent potential fields: Applicaion to RF-only quadrupoles. 15-19 - Piotr Paneth:
Evaluation of normal frequencies for isotopic nonlinear X-Y-Z molecules by a programmable calculator. 21-26 - 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 - Hari Gunasingham, K. P. Ang, P. C. Thiak:
Configuring a dual processor based microcomputer as an integrator for chromatophy applications. 31-39 - 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 - James Kao, Loraine Watt:
An interactive computer program to draw Newman projections. 47-79 - R. Voets, L. C. van Poucke, J.-P. François:
Warning to the users of the "GEOMO" program system. 81 - 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
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 - Johan Åqvist:
A simple way to calculate the axis of an -helix. 97-99 - Carlos F. Bunge, Gerardo Cisneros:
Internal sort modules based on two-way merge algorithms. 101-108 - Carlos F. Bunge, Gerardo Cisneros:
Sorting large lists of small items: A module for scientifically oriented applications. 109-133 - Carlos F. Bunge, Gerardo Cisneros:
Bin sort module to order large lists of small items: A module for scientifically oriented applications. 135-151 - Carlos F. Bunge, Gerardo Cisneros:
A modular package for efficient I/O operations. 153-161 - Philip K. Hopke, S. Dharmavaram:
Recent improvements to fantasia, a target transformation factor analysis program. 163-164
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 - K. P. Cross, Christine G. Enke:
A Spectral matching system for MS/MS data. 175-181 - Thomas Brittain:
Microcomputer based programs for the analysis and simulation of presteady state kinetics. 183-185 - Emilio Roldán, Manuel Dominguez, Domingo Gonzalez-Arjona:
Programmable microcomputer-controlled ramp generator for use in electrochemical experiments. 187-191 - David N. J. White, J. Kelvin Tyler, Matthew R. Lindley:
High performance microcomputer molecular modelling. 193-199 - Kurt Kalcher, Christian Jorde:
Improved data processing for electroanalytical measurements. 201-218 - P. Senn:
Computer graphics with lines of variable thickness. 219-221 - Richard A. Newmark:
Calculation of NMR spectra of substituted benzenes using a microcomputer. 223-228 - W. K. Winnett, C. P. Nash:
Ewald's method for calculating lattice sums in ionic crystals. 229-237 - Hans Dolhaine, John S. Garavelli, Jack E. Leonard:
Comments on papers concerning computer enumeration of permutation isomers. 239-240
Volume 10, Number 4, 1986
- Robert Skarjune:
Derivation and implementation of an efficient fast fourier transform algorithm (EFFT). 241-251 - J.-M. Bernassau, F. Boissiere, J. F. Thomas:
Density matrix calculations using formal language. I: Simulation of NMR pulse sequences. 253-257 - Annik Vivier Bunge, Carlos F. Bunge:
HQRII1: An accurate, portable and fast diagonalization routine. 259-268 - Manuel Berrondo, Annik Vivier Bunge, Carlos F. Bunge:
VHQRII: An accurate, modular and fast diagonalization routine for vector processors. 269-279 - Gerardo Cisneros, Manuel Berrondo, Carlos F. Bunge:
DVDSON: A subroutine to evaluate selected sets of eigenvalues and eigenvectors of large symmetric matrices. 281-291 - Pankaj S. Dhar:
A comparative study of different methods for the analysis of TGA curves. 293-297 - 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 - Antoni K. Wisor:
Comment on HQRII A fast diagonalization subroutine. 307 - Kjeld Rasmussen:
Three-dimensional description of molecular normal vibrations. 309
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