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ORCIDComputers & 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 - David 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, Ashmed 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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