Computers & Chemistry, Volume 12

Volume 12, Number 1, 1988

• DeLos F. DeTar:
  Procedures for defining FSE standards. 1-14
  
• J. B. Drake, A. K. Hudson, E. Johnson, D. W. Noid, G. A. Pfeffer, S. Thompson:
  Molecular dynamics of a model polymer on a hypercube parallel computer. 15-20
  
• Mitsuo Murata:
  An efficient algorithm for comparing two protein sequences: Implementation for microcomputers. 21-25
  
• Eric F. Brown:
  Analyzing the oxidation of graphite using a microcomputer. 27-37
  
• Marijan Mileti, Ivan Kobal, Teodor Mohar:
  Computerized tritium measurements with a liquid scintillation counter. 39-41
  
• Kurt Kalcher, Herbert Greschonig, Christian Jorde, Alfred Leitner:
  A program system for spectroelectrochemical measurements. 43-63
  
• Brian Clarke:
  A molecular graphics suite of programs for a microcomputer to display molecules from cambridge crystallographic data files and the alpha-carbon backbone of proteins from protein data bank crystal files. 65-82
  
• DeLos F. DeTar:
  Similarity and Clustering in Chemical Information Systems : By Peter Willett, (Research Studies Press Ltd), Letchworth, Hertfordshire, England, 1987. ISBN 0-471-91463-0, 0-86380-050-5, 254 pages plus index and contents. 83
  

Volume 12, Number 2, 1988

• Carlos F. Bunge, Gerardo Cisneros:
  Modular libraries and literate programming in software for ab initio atomic and molecular electronic structure calculations. 85-89
  
• Carlos F. Bunge, Annik Vivier Bunge, Gerardo Cisneros, Jean-Pierre Daudey:
  New algorithm and FORTRAN module to carry out the four-index transformation of atomic and molecular physics wholly in central memory. 91-107
  
• Carlos F. Bunge, Annik Vivier Bunge, Gerardo Cisneros, Jean-Pierre Daudey:
  V4ITD: A portable and efficient FORTRAN implementation of the 4IT algorithm using virtual memory and an external storage device. 109-140
  
• Gerardo Cisneros, Carlos F. Bunge, Annik Vivier Bunge, Jean-Pierre Daudey:
  E4ITD: A general FORTRAN implementation of the 4IT algorithm. 141-164
  
• D. Cabrol, J. P. Caire, P. Ozil:
  L'utilisation du langage Prolog pour la decomposition des grands procedes chimiques. 165-170
  
• V. M. Miskowski, M. Albin, M. D. Hopkins, D. E. Brinza, H. B. Gray:
  Franck-Condon analyses on the IBM PC/AT. 171-174
  
• David J. M. Park Jr.:
  Positive compositional algorithms in chemical reaction systems. 175-188
  
• Heikki Joela:
  A microcomputer program for second-order simulation of EPR spectra. 189-206
  

Volume 12, Number 3, 1988

• Carl W. David:
  Vornoi polyhedra as structure probes in large molecular systems - VII. Channel identification. 207-208
  
• Iwao Fujita:
  Automatic analytical differentiation for nonlinear least-squares calculations. 209-211
  
• A. Muñoz de la Peña, J. A. Murillo, J. M. Vega, F. Baringo:
  Development of a low-cost interface for coupling a microcomputer with a fluorescence spectrophotometer. Computer-assisted fluorimetry. 213-217
  
• Peter Senn:
  The computation of the distance matrix and the Wiener index for graphs of arbitrary complexity with weighted vertices and edges. 219-227
  
• Carl W. David:
  Variational calculations on a correlated helium wave function using maple. 229-231
  
• P. Badziag, F. Solms:
  An improved SCF iteration scheme. 233-236
  
• E. Wigderson, A. Y. Meyer:
  Intramolecular voids and intermolecular channels. 237-244
  
• A. C. Norris, A. L. Oakley:
  Electronic publishing and chemical text processing - I. A survey of software for two-dimensional chemical structure editing. 245-251
  
• A. C. Norris, A. L. Oakley:
  Eletronic publishing and chemical text processing - II. Character and vector representations of chemical structures. 253-255
  
• J. M. Rodriguez Mellado, M. Blazquez, M. Dominguez:
  A curve-fitting program set for handling of differential pulse polarograms. 257-266
  
• T. Förster, B. Atzberger, Claus-Wilhelm von der Lieth:
  Contab - A program for connection table generation from linear input. 267-283
  

Volume 12, Number 4, 1988

• J. P. Gastmans, V. E. De Paula, M. Furlan:
  Etude par microordinateur de l'influence des atomes voisins sur les signaux RMN de 13C. 285-287
  
• Joseph Chrastil:
  Determination of the first order consecutive reaction rate constants from final product. 289-292
  
• Jaroslaw Kostrowicki, Adam Liwo, Krzysztof Sokolowski:
  A comparative study on some methods for computing equilibrium concentrations. 293-299
  
• F. T. Chau, K. D. Chan:
  A computer-based temperature measurement system. 301-304
  
• Concetta De Stefano, Pietro Princi, Carmelo Rigano, Silvio Sammartano:
  The calculation of equilibrium concentrations. Estime: A computer program for comparing execution times on different machines. 305-315
  
• H. S. Tan, P. Chiarot, W. E. Jones:
  Microcomputer-assisted temperature programmed desorption studies. 317-342
  
• S. Lago, C. Vega:
  A generalization for mixtures of a fast algorithm to calculate some intermolecular orientational averages. 343-356
  
• Tom Nicol:
  Performance of the HQRII1 diagonalization routine. 357
  
• DeLos F. DeTar:
  The Visual Display of Quantitative Information.dta : by Edward R. Tufte, Graphics Press, P.O. Box 430, Cheshire, CT 06410, U.S.A., 1983, 190 pages plus index. 359
  

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