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Journal: Computers & Chemistry

Volume 7, Issue 4

159 -- 163Timothy J. Mason, John P. Lorimer. A method for the determination of the activation energy for a reaction from a single kinetic run
165 -- 173John T. Egan, Stanley K. Burt, Robert D. MacElroy. Viewing the energy optimization of chemical models with computer animation
175 -- 181Mario Marsili, Philipp Floersheim, Andre S. Dreiding. Generation and comparison of space-filling molecular models
183 -- 197Tao-Chin Lin Wang, Charles E. Cottrell, Alan G. Marshall. Procedure for processing spectroscopic dispersion vs absorption (DISPA) line shapes
199 -- 202Imre Bálint, Miklós I. Bán. Program for generating directed hybrid atomic orbitals to facilitate fock matrix transference in samo-type procedures
209 -- 213J. Casado, M. Mosquera, A. Rivas, M. F. Rodríguez Prieto, J. A. Santaballa. A calculator program for the optimization of physico-chemical parameters by unidimensional search

Volume 7, Issue 3

95 -- 98M. Nardelli. Parst: A system of fortran routines for calculating molecular structure parameters from results of crystal structure analyses
99 -- 102G. Herbert Caines, Milton D. Johnston Jr.. Calculator Programs: Calculation of bond angles, lengths, and dihedral on a pocket calculator
103 -- 117Kalle Gehring, John W. Moore. Applications procedures : A microcomputer based UCSD Pascal/Z80 graphics system
119 -- 135Douglas R. Henry. Applications section : Modifications to program SPACEFIL to produce shaded space-filling molecular models with perspective
137 -- 148Richard A. Alden, Gerard Bricogne, Stephan T. Freer, Sid R. Hall, Wayne A. Hendrickson, Penelope Anne Machin, Robert J. Munn, Arthur J. Olson, George N. Reeke Jr.. Cooperative programming in crich ystallography
149 -- 155Philip K. Hopke, Daniel J. Alpert, Bradley A. Roscoe. Fantasia - A program for target transformation factor analysis to apportion sources in environmental samples
157 -- 0DeLos F. DeTar. Nonlinear optimization 1981 : Edited by M.J.D. Powell, Academic Press, London (1982), ISBN: 0-12-563860-4

Volume 7, Issue 2

47 -- 50P. A. Hoffman, C. G. Enke. Inter-processor communications software for a hierarchical system of intelligent laboratory instrumentation
51 -- 59Josef Brandt, Annette von Scholley. An efficient algorithm for the computation of the canonical numbering of reaction matrices
61 -- 65Johannes Bauer, Wolfgang Schubert. Computer modeling of molecular structures
67 -- 74Gary P. Zientara, Janice A. Nagy. Proteins and polypeptides computer graphics for space-filling model representations
81 -- 86A. J. Noest, C. W. F. Kort. Aspects of FT-ICR software - III : Chirp Excitation
87 -- 93Edward C. Kirby. The use of a small computer with a basic interpreter as an aid to Hückel calculations on conjugated systems

Volume 7, Issue 1

1 -- 7Andy J. Morffew. A technique for generating initial main-chain atom positions in protein crystallography, using a restrained least squares refinement program
9 -- 16Andy J. Morffew, S. J. P. Todd, M. J. Snelgrove. The use of a relational data base for holding molecule data in a molecular graphics system
25 -- 30David D. Clark, Sheldon M. Schuster. Solution of simultaneous equilibria
37 -- 40I. Bálint, M. I. Bán. Auxiliary programs for operating with large matrices I : Data processing in sequential order
41 -- 44I. Bálint, M. I. Bán. Auxiliary programs for operating with large matrices II : Random data processing
45 -- 0DeLos F. DeTar. Kinetic data analysis. Design and analysis and pharmacokinetic experiments : Edited by L. Endreyni. Plenum Press. New York (1981), 414 pp
45 -- 0DeLos F. DeTar. Data processing in chemistry: Edited by Z. Hippe. Elsevier, Amsterdam (1981), X + 288 pp
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