Computers & Chemistry, Volume 6

Volume 6, Number 1, 1982

• D. S. Moss, Andy J. Morffew:
  Restrain: A restrained least squares refinement program for use in protein crystallography. 1-3
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• J. C. Andre, M. Bouchy, J. L. Viovy, L. M. Vincent, B. Valeur:
  Use of regularization operators together with Lagrange multipliers in numerical deconvolution of fluorescence decay curves. 5-13
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• Hans Bauer, Josef G. Wenninger, John D. Roberts:
  Matrix-diagonalization with a programmable calculator. 15-20
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• Robert J. Hanrahan:
  Interactive calculation of the unimolecular rate constant fall-off using the quantum RRK equation. 21-25
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• J. E. House Jr.:
  An algorithm for the Reich-Stivala analysis of TGA curves. 27-31
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• Mitsuo Sato, Masanori Machii:
  Computer simulation of X-ray powder patterns with a microcomputer. 33-37
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• Kurt Kalcher:
  Implementation of a three-dimensional presentation of F(x, y) that allows selection of effective viewpoints and elimination of hidden lines. 39-46
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Volume 6, Number 2, 1982

• Wolfgang Linert, R. W. Soukup, R. Schmid:
  Statistical analysis of the isokinetic relationship using a programmable calculator. 47-55
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• K. Balasubramanian:
  Computer generation of isomers. 57-63
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• John R. Morrey:
  Algorithm for a modified Martin-Stanford equation of state. 65-86
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• Yoshitaka BeppuIchizo Ninomiya:
  HQRII: A fast diagonalization subroutine. 87-91
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Volume 6, Number 3, 1982

• G. A. Nikolakopoulou, D. Edelson, Norm L. Schryer:
  Modelling chemically reacting flow systems - II : An Adaptive spatial mesh techniques for problems with discontinuities and steep fronts. 93-99
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• Wolfgang Linert, P. Prechberger:
  Analyzing electrolytic conductivity data by the Fuoss-Justice equation with a programmable calculator. 101-109
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• A. J. Noest, C. W. F. Kort:
  Aspects of FT-ICR software - I : An efficient adaptive matched filter for fast transient signals. 111-113
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• A. J. Noest, C. W. F. Kort:
  Aspects of FT-ICR software - II : Reduction of spectral peakheight errors by time-domain weighting. 115-119
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• B. Donova-Jerman, Blai N. Trinajsti:
  Computer-aided enumeration and generation of the Kekulé structures in conjugated hydrocarbons. 121-132
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• R. Pavanï, G. Ranghino:
  A method to compute the volume of a molecule. 133-135
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• M. Bénard, B. Speckel:
  Construction of the two-electron interaction matrix fron a P supermatrix file: An improved algorithm. 137-138
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• M. Nardelli:
  A calculator program for calculating hydrogen atom coordinates. 139-152
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• I. Mayer, M. Révész:
  Warning to the users of the "GEOMO" program system. 153
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Volume 6, Number 4, 1982

• Daniel Rinaldi:
  Lamé's functions and ellipsoidal harmonics for use in chemical physics. 155-160
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• Marco S. Caceci, Gregory R. Choppin:
  Microcomputer controlled titration calorimeter. 161-164
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• Michael Ramek, Harald Paulson Fritzer:
  New aspects of dynamical damping in ab initio molecular SCF calculations. 165-168
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• John F. Ogilvie:
  Applications of computer algebra in physical chemistry. 169-172
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• Stephen C. Harvey, James Andrew McCammon:
  Macromolecular conformational energy minimization: An algorithm varying pseudodihedral angles. 173-179
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• Jerzy Wasniewski, Zahari Zlatev, Kjeld Schaumburg:
  A method for reduction of the storage requirement by the use of some special computer facilities; application to linear systems of algebraic equations. 181-192
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• M. Yu. Kornilov, T. A. Tolstukha, P. Kadziauskas, E. Butkus:
  A direct method for obtaining cartesian coordinates of atoms in molecules. 193-195
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