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ORCIDComputers & 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 Miletic, 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 - Arsenio Muñoz de la Peña
, José Antonio 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 - Edna Wigderson, Amatzya 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 - José Miguel Rodríguez Mellado, Manuel Blázquez, Manuel 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
- Jean Pierre Gastmans, Vicente E. De Paula, Maysa 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, Carlos 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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