Computers & Chemistry, Volume 2

Volume 2, Number 1, 1978

• Paul A. D. de Maine:
  Automatic curve-fitting-l. Test methods. 1-6
  
• Paul A. D. de Maine, G. K. Springer, R. A. Mikelskas:
  Automatic curve-fitting-ll. Linear equations. 7-14
  
• H. Le Rouzo, G. Rasseev, B. Silvi:
  An efficient method for the transformation of two electron integrals. 15-18
  
• Kjeld Schaumburg, Jerzy Wasniewski:
  Use of a semiexplicit Runge-Kutta integration algorithm in a spectroscopic problem. 19-24
  
• Michael J. S. Dewar, Yuklo Yamaguchi:
  Analytical first derivatives if the energy in MNDO. 25-30
  
• Michael J. S. Dewar, Paul K. Weiner:
  A simplified extrapolation procedure for SCF calculations . 31-34
  
• DeLos F. DeTar:
  Calculator routine for 3 x 3 symmetrical matrix. 35-36
  
• DeLos F. DeTar:
  Calculator least squares evaluation of k for the first order rate equation. 37-38
  
• DeLos F. DeTar:
  Calculator least squares evaluation of k for the second order rate equation. 39-42
  
• DeLos F. DeTar:
  Algorithms for Chemical Computations, edited by Ralph E. Chriatoffersen. 43-47
  
• DeLos F. DeTar:
  Chemometrics: Theory and Application, edited by B. R. Kowalsk. 47-49
  

Volume 2, Number 2, 1978

• Riccardo Bianchi, Tullio Pliati, Massimo Simonetta:
  Crystal structure refinement with constraints. 49-52
  
• Paul A. D. de Maine:
  Empirical relationships for random self-avoiding walks on lattices. 53-64
  
• Carl W. David:
  Constrained variation of molecular geometry using FORMAC. 65-70
  
• D. Edelson, Norman L. Schryer:
  Modeling chemically reacting flow system-l. A cornparison of finite difference and finite element methods for one-dimensional reactive diffusion. 71-74
  
• Krishna K. Agarwal, David L. Larsen, Herbert L. Gelernter:
  Application of chemical transforms in EYNCHEMZ: a computer program for organic synthesis route discovery. 75-84
  
• Johann Gasteiger:
  An algorithm for estimating heats of reaction. 85-88
  
• Jan Almlöf, Björn Roos, Per E. M. Siegbahn:
  An MC-SCF computation scheme for large scale calculations on polyatomic systems. 89-94
  
• G. H. Kirby, C. H. Morgan:
  Chemical formulae for computer input and output. 95-98
  
• DeLos F. DeTar:
  Calculator least squares evaluation of k, y₀ and y for the first order rate equation. 99-104
  

Volume 2, Number 3-4, 1978

• Malcolm Bersohn, Ashmeed Esack, Joseph Luchini:
  Some early developments in programming synthetic strategies. 105-112
  
• Malcolm Bersohn:
  A sum algorithm for numbering the atoms of molecules. 113-116
  
• J. Klinger, B. E. Conway, H. Angerstein-Kozlowska:
  Procedures for computer simulation of kinetics of eletrochemical surface processes. 117-130
  
• J. M. Norbeck:
  On updating the inverse of the Jacobian matrix . 131-132
  
• David Lunney:
  Using the least squares capability of a hand calculator and graphical aids tofit polynomiafs to curves or data. 133-137
  
• Mark J. Abramson, J. H. Goldstein:
  Design and implementation of an economical instrument-computer interface based on the SDK-60 microcomputer. 139-142
  
• DeLos F. DeTar:
  Least squares treatment of the Arrhenius equation by a programmable calculator. 143-148
  
• DeLos F. DeTar:
  Calculator algorithms (AESHK) for interconverting Arrhenius A and E to DeltaH and DeltaS and for calculating interpolated rate constants. 149-152
  
• J. C. Nash:
  Comments on "EIGNl M: a matrix diagonalization su broutine with minimal storage requirements". 153
  
• Paul A. Debosh:
  Rejoinder. 153
  

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