Computers & Chemistry, Volume 13
Volume 13, Number 1, 1989
- Zong Jie Liu, Roland van Rapenbusch: A fast system for the best matching of two sets of atomic coordinates. 5-23
- Pierre Dufour, Martine Dumont, Vincent Chabart, Jacques Lion: Monte-Carlo simulation of surface reactions (revisited). 25-32
- Marco S. Caceci: A simple, performant diode array spectrophotometer. 33-38
- Michael G. Martl, Klaus Hummel: A simulation program for investigating substitution in polyalkenylenes coupled with double bond shifts. 45-52
- Denis K. C. Leung, R. S. Tse: Data acquisition with the IBM PC/XT/AT family - I. A medium speed system for the XT or AT. 75-88
- Yoshitaka Beppu: New version of NAMOD (Nagoya Molecular Display) program. 101
Volume 13, Number 2, 1989
- Carlos F. Bunge: Malleable software for ab-initio quantum chemistry. 105-110
- DeLos F. DeTar: Modular molecular mechanics programs and transportable force fields - a partly implemented proposal. 111-116
- Ramón Garduño-Juárez, Elsa Ocampo-Garcia: Conformational studies by molecular mechanics and molecular orbital methods on the antiamoebic drug 1-(4-imidazolylsulfonyl)-4-phenylimidazole. 117-122
- Reginald C. Haines: Computer graphics for processing chemical substance information. 129-139
- Joyce J. Kaufman, Szczepan Roszak, P. C. Hariharan, Phillip B. Keegstra: A new computational strategy for ab-initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. 141-148
- James J. P. Stewart: Example of the advantage of the BFGS geometry optimizer over the DFP. 157-158
- Carl Trindle: Viewing the molecular display: Hints from the artificial intelligence of vision. 159-164
Volume 13, Number 3, 1989
- Thomas M. Zamis, Lawrence J. Parkhurst, Gordon A. Gallup: A matrix series method for the integration of rate equations in a reaction network. An alternative to Runge-Kutta methods. 165-171
- R. E. Hoffman, G. C. Levy: Optimization of NMR data processing with coarse-grain parallel computers. 179-184
- Peter C. Kahn: Defining the axis of a helix. 185-189
- Peter C. Kahn: Simple methods for computing the least squares line in three dimensions. 191-195
- J. M. Sevilla, M. Dominguez, F. Garcia-Blanco, M. Blazquez: Resolution of absorption spectra. 197-200
- Annik Vivier Bunge, Carlos F. Bunge, Rocio Jáuregui, Gerardo Cisneros: Symmetry-eigenfunctions for many-electron atoms and molecules: A unified and friendly approach for frontier research and student training. 201-222
- Rocio Jáuregui, Carlos F. Bunge, Annik Vivier Bunge, Gerardo Cisneros: Angular momentum eigenfunctions for many-electron calculations. 223-238
- Annik Vivier Bunge, Carlos F. Bunge, Rocio Jáuregui, Gerardo Cisneros: Spin eigenfunctions for many-electron calculations. 239-254
- Gerardo Cisneros, Rocio Jáuregui, Carlos F. Bunge, Annik Vivier Bunge: Molecular symmetry eigenfunctions for many-electron calculations. 255-270
- Carlos F. Bunge: Schmidt orthonormalization of a basis expressible both as linear combinations and as projections of orthonormal primitive functions. 271-275
- Carlos F. Bunge, Rocio Jáuregui, Gerardo Cisneros: Writing friendly programs in modular form. 277-290
- Kim H. Chow, Melvin B. Comisarow: Magnitude-Lorentzian interpolation of discrete, absorption-mode Fourier transform spectra. 291-296
- DeLos F. DeTar: Computational Chemistry: By M. D. Johnston Jr, Elsevier, Amsterdam, 1988. ISBN 0-444-42962-X, 680 pp. 297
- DeLos F. DeTar: Expert Systems 85: Edited by Martin Merry, Cambridge University Press, Cambridge, England, 1986. ISBN 0-521-32596-X, 334 pp., no index. 297
- DeLos F. DeTar: Numerical Recipes: By William H. Press, Brian P. Flannery, Saul A. Teukolsky and William T. Vetterling, Cambridge University Press, Cambridge, England, 1986. 297-298
- DeLos F. DeTar: Computation of Solution Equilibria : By M. Melhoun, J. Havel and E. Högfeldt, Ellis Horwood, Chichester; Halsted Press, Wiley, New York, 1988. ISBN 0-7458-0201-X (Horwood), ISBN 0-470-20975-5 (Halsted), 292 pp. plus index and contents. 298
Volume 13, Number 4, 1989
- I. B. C. Matheson: Robust estimation of parameters: A simple modification to all non-linear fitting algorithms to convert from minimizing the sum of squares of deviations to minimizing the sum of the absolute deviations. 299-304
- Zdenk Slanina: A program for determination of composition and thermodynamics of the ideal gas-phase equilibrium isomeric mixtures. 305-311
- J. C. Sauniere, T. P. Lybrand, James Andrew McCammon, L. D. Pyle: Polarizable water models: Vectorization of energy calculations on the CYBER 205. 313-317
- W. R. Creasy, J. T. Brenna: Interface between a Nicolet FTMS/2000 and a quantel Nd: YAG laser using an IBM PC-AT. 319-324
- V. Gadjokov, H. Mihailova: KATCOM: A microcomputer program for the computation of stability constants from potentiometric titration data. 325-335
- David C. Feller, Ernest F. Delmoe, S. Scott Zimmerman: Conformational energy analysis of peptides using microcomputers: Description of PepCAD and analysis of N-formyl-N'-methylalanineamide. 337-341
- Concetta De Stefano, Pietro Princi, Carmelo Rigano, Silvio Sammartano: The calculation of equilibrium concentrations. ES4EC1: A FORTRAN program for computing distribution diagrams and titration curves. 343-359
- Zdenk Slanina: A procedure for the evaluation of the reduced moment of inertia for internal rotation. 361-366
- Charles Brochu, Emilien Pelletier: A microcomputer program for the analysis of gas chromatographic data. 367-383
- I. B. C. Matheson: The non-equivalence of Padé-Laplace and non-linear least squares data fitting: A Padé-Laplace bias towards slower processes. 385-386
- François-Xavier Bon, Roland van Rapenbusch: "CHOODRAW" - an interactive molecular graphics program (PC/XT/AT) to display small molecules complexed with protein fragments selected from the protein data bank. 387-394
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