Computers & Chemistry, Volume 2

Volume 2, Number 1, 1978

Paul A. D. de Maine:
Automatic curve-fitting-l. Test methods. 1-6
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Paul A. D. de Maine, G. K. Springer, R. A. Mikelskas:
Automatic curve-fitting-ll. Linear equations. 7-14
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H. Le Rouzo, G. Rasseev, B. Silvi:
An efficient method for the transformation of two electron integrals. 15-18
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Kjeld Schaumburg, Jerzy Wasniewski:
Use of a semiexplicit Runge-Kutta integration algorithm in a spectroscopic problem. 19-24
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Michael J. S. Dewar, Yuklo Yamaguchi:
Analytical first derivatives if the energy in MNDO. 25-30
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Michael J. S. Dewar, Paul K. Weiner:
A simplified extrapolation procedure for SCF calculations . 31-34
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DeLos F. DeTar:
Calculator routine for 3 x 3 symmetrical matrix. 35-36
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DeLos F. DeTar:
Calculator least squares evaluation of k for the first order rate equation. 37-38
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DeLos F. DeTar:
Calculator least squares evaluation of k for the second order rate equation. 39-42
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DeLos F. DeTar:
Algorithms for Chemical Computations, edited by Ralph E. Chriatoffersen. 43-47
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DeLos F. DeTar:
Chemometrics: Theory and Application, edited by B. R. Kowalsk. 47-49
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Riccardo Bianchi, Tullio Pliati, Massimo Simonetta:
Crystal structure refinement with constraints. 49-52
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Paul A. D. de Maine:
Empirical relationships for random self-avoiding walks on lattices. 53-64
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Carl W. David:
Constrained variation of molecular geometry using FORMAC. 65-70
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D. Edelson, Norm L. Schryer:
Modeling chemically reacting flow system-l. A cornparison of finite difference and finite element methods for one-dimensional reactive diffusion. 71-74
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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
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Johann Gasteiger:
An algorithm for estimating heats of reaction. 85-88
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Jan Almlöf, Björn Roos, Per E. M. Siegbahn:
An MC-SCF computation scheme for large scale calculations on polyatomic systems. 89-94
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G. H. Kirby, C. H. Morgan:
Chemical formulae for computer input and output. 95-98
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DeLos F. DeTar:
Calculator least squares evaluation of k, y₀ and y for the first order rate equation. 99-104
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Malcolm Bersohn, Ashmeed Esack, Joseph Luchini:
Some early developments in programming synthetic strategies. 105-112
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Malcolm Bersohn:
A sum algorithm for numbering the atoms of molecules. 113-116
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J. Klinger, B. E. Conway, H. Angerstein-Kozlowska:
Procedures for computer simulation of kinetics of eletrochemical surface processes. 117-130
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J. M. Norbeck:
On updating the inverse of the Jacobian matrix . 131-132
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David Lunney:
Using the least squares capability of a hand calculator and graphical aids tofit polynomiafs to curves or data. 133-137
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Mark J. Abramson, J. H. Goldstein:
Design and implementation of an economical instrument-computer interface based on the SDK-60 microcomputer. 139-142
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DeLos F. DeTar:
Least squares treatment of the Arrhenius equation by a programmable calculator. 143-148
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DeLos F. DeTar:
Calculator algorithms (AESHK) for interconverting Arrhenius A and E to DeltaH and DeltaS and for calculating interpolated rate constants. 149-152
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J. C. Nash:
Comments on "EIGNl M: a matrix diagonalization su broutine with minimal storage requirements". 153
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Paul A. Debosh:
Rejoinder. 153
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