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ORCIDComputers & Chemistry, Volume 13
Volume 13, Number 1, 1989
- L. L. Miller, R. A. Jacobson:
A self-consistent semi-empirical absorption correction technique. 1-3 - 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 - Marius D'Amboise, Benoit Lagarde:
Factor analysis using column cross-validation. 39-44 - Michael G. Martl, Klaus Hummel:
A simulation program for investigating substitution in polyalkenylenes coupled with double bond shifts. 45-52 - Gyula Dömötör, M. I. Bán:
Dynamic level-shifting. 53-57 - Marvin Bishop, Michael Csontos Jr.:
Polymer dynamics movies generated by program spacefil. 59-60 - C. Wade Sheen, Randy W. Snyder:
An automated integration routine for FT-IR spectrometers. 61-67 - A. C. J. Kuiper, R. E. F. Einerhand, W. Visscher:
Computer controlled testing of batteries. 69-73 - 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 - S. Q. Lew, R. S. Tse:
Microcomputer automation of coulometric titration. 89-99 - 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 - Markus Breuer, Gerhard Hägele:
Determination of approximate force field parameters. 123-128 - 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 - E. Keith Davies, N. W. Murrall:
How accurate does a force field need to be? 149-156 - 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 - Michael Albin, Harry B. Gray:
Multi-variant kinetic analyses on a microcomputer. 173-177 - R. E. Hoffman, George 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 - José M. Sevilla, Manuel Dominguez, Francisco Garcia-Blanco, Manuel Blázquez:
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, Terry P. Lybrand, James Andrew McCammon, L. D. Pyle:
Polarizable water models: Vectorization of energy calculations on the CYBER 205. 313-317 - W. R. Creasy, James Thomas 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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