Computers & Chemistry, Volume 7

Volume 7, Number 1, 1983

• Andy J. Morffew:
  A technique for generating initial main-chain atom positions in protein crystallography, using a restrained least squares refinement program. 1-7
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• Andy 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. 9-16
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• Mario Nardelli:
  Calculator program A calculator program for computing the equivalent isotropic thermal parameter and E.S.D. 17-24
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• David D. Clark, Sheldon M. Schuster:
  Solution of simultaneous equilibria. 25-30
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• R. L. Odeurs, B. J. Van der Veken, M. A. Herman:
  An algorithm for the estimation of anharmonicity from a Morse potential. 31-35
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• I. Bálint, M. I. Bán:
  Auxiliary programs for operating with large matrices I : Data processing in sequential order. 37-40
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• I. Bálint, M. I. Bán:
  Auxiliary programs for operating with large matrices II : Random data processing. 41-44
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• DeLos F. DeTar:
  Kinetic data analysis. Design and analysis and pharmacokinetic experiments : Edited by L. Endreyni. Plenum Press. New York (1981), 414 pp. 45
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• DeLos F. DeTar:
  Data processing in chemistry: Edited by Z. Hippe. Elsevier, Amsterdam (1981), X + 288 pp. 45
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Volume 7, Number 2, 1983

• P. A. Hoffman, C. G. Enke:
  Inter-processor communications software for a hierarchical system of intelligent laboratory instrumentation. 47-50
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• Josef Brandt, Annette von Scholley:
  An efficient algorithm for the computation of the canonical numbering of reaction matrices. 51-59
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• Johannes Bauer, Wolfgang Schubert:
  Computer modeling of molecular structures. 61-65
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• Gary P. Zientara, Janice A. Nagy:
  Proteins and polypeptides computer graphics for space-filling model representations. 67-74
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• W. A. Seth-Paul:
  Calculator programs for predicting pr and qq branch separations of linear, spherical, symmetric and asymmetric top molecules. 75-80
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• A. J. Noest, C. W. F. Kort:
  Aspects of FT-ICR software - III : Chirp Excitation. 81-86
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• Edward C. Kirby:
  The use of a small computer with a basic interpreter as an aid to Hückel calculations on conjugated systems. 87-93
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Volume 7, Number 3, 1983

• M. Nardelli:
  Parst: A system of fortran routines for calculating molecular structure parameters from results of crystal structure analyses. 95-98
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• G. Herbert Caines, Milton D. Johnston Jr.:
  Calculator Programs: Calculation of bond angles, lengths, and dihedral on a pocket calculator. 99-102
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• Kalle Gehring, John W. Moore:
  Applications procedures : A microcomputer based UCSD Pascal/Z80 graphics system. 103-117
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• Douglas R. Henry:
  Applications section : Modifications to program SPACEFIL to produce shaded space-filling molecular models with perspective. 119-135
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• Richard 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. 137-148
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• Philip K. Hopke, Daniel J. Alpert, Bradley A. Roscoe:
  Fantasia - A program for target transformation factor analysis to apportion sources in environmental samples. 149-155
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• DeLos F. DeTar:
  Nonlinear optimization 1981 : Edited by M.J.D. Powell, Academic Press, London (1982), ISBN: 0-12-563860-4. 157
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Volume 7, Number 4, 1983

• Timothy J. Mason, John P. Lorimer:
  A method for the determination of the activation energy for a reaction from a single kinetic run. 159-163
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• John T. Egan, Stanley K. Burt, Robert D. Mac Elroy:
  Viewing the energy optimization of chemical models with computer animation. 165-173
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• Mario Marsili, Philipp Floersheim, Andre S. Dreiding:
  Generation and comparison of space-filling molecular models. 175-181
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• Tao-Chin Lin Wang, Charles E. Cottrell, Alan G. Marshall:
  Procedure for processing spectroscopic dispersion vs absorption (DISPA) line shapes. 183-197
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• Imre Bálint, Miklós I. Bán:
  Program for generating directed hybrid atomic orbitals to facilitate fock matrix transference in samo-type procedures. 199-202
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• Hans Mikosch:
  Software interface Raman-spectrometer/minicomputer. 203-208
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• J. 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. 209-213
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