Computers & Chemistry, Volume 1

Volume 1, Number 1, 1976

Stephen R. Lowry, John C. Marshall, Thomas L. Isenhour:
Progressive filter network: a general classification algorithm. 3-6
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Anders Lindgård, R. Moss, Jørgen Oxenbøll:
A multiprogrammed process computer used as a Spectrometer for quasielastic light scattering. 7-12
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Claude Leforestier, Olivier Kahn:
A computer program to determine the molecular point group and the symmetry adapted orbitals. 13-20
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E. F. Crawford, R. D. Larsen:
Direct computation of the dyadic autocorrelation function. 21-22
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R. D. Larsen, P. W. Smith, P. Voges:
Spline function representation of the radial distribution function Neal Carpenter: Syntax-directed translation of organic chemical formulas into their two-dimensional representation. 23-24
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Neal Carpenter:
Syntax-directed translation of organic chemical formulas into their two-dimensional representation. 25-28
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D. Edelson:
A simulation language and compiler to aid computer solution of chemical kinetic problems. 29-34
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DeLos F. DeTar:
Evaluation of conformational energy populations of alkanes. 35-44
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George S. Cembrowrki, David B. Cottrell, E. C. Toren Jr.:
POLAC, a problem oriented language for analytical chemistry . 45-54
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James W. Cooper:
Computers in nmr-I: signal averaging in Fourier transform nmr. 55-60
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Kenneth B. Wiberg:
Calorimetric data collection using computers. 61-64
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Richard D. Breen, Henry N. Blount:
An inexpensive, high performance plotter interface for a laboratory-based minicomputer. 65-68
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Volume 1, Number 2, 1977

Jure Zupan, Dusan Hadzi, Matej Penca:
A new retrieval system for infrared spectra. 71-74
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Milton D. Glick, Thomas J. Anderson, William A. Butler, Eugene R. Corey, Ronald J. Srodawa:
Interactive graphics for structural chemistry. 75-78
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Raymond E. Carhart, Dennis H. Smith:
Applications of artificial intelligence for chemical inference-XX. "Intelligent" use of constraints in computer-assisted structure elucidation. 79-84
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Henry F. Schaefer III, William H. Miller:
Large scale scientific computation via minicomputer. 85-90
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Edward R. Rang:
PH-computations in terms of the hyperbolic functions. 91-92
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Carl W. David:
On a double minimum vlbratlonal potential. 93-94
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Paul S. Bagus, Ulf I. Wahlgren:
An algorithm for the construction of fully symmetry adapted Fock matrices for molecular Hattre+Fock calculations. 95-102
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Malcolm Bersohn, Ashmed Esack:
A computer representation of synthetic organic reactions. 103-108
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Daniel Rinaldi:
Versatile techniques for semigmpirlcal SCF-LCAO calculations including minimization of energy. 109-114
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DeLos F. DeTar:
Data base for force fields and for molecular unit definitions. 115-120
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James W. Cooper:
Computers in nmr-lll. Algorithm for continuously variable knob-controlled CRT display expansion. 121-124
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Klára Össpay, Marlanne Farkas, Mlklós Vajda:
A procedure for making extended Hgckel calculations in limited memory. 125-128
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DeLos F. DeTar:
Algorithms based on solid analytical geometry. 129-134
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DeLos F. DeTar:
Utility subroutines. 135-136
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Lee G. Pedersen, G. L. Carison:
Molecular fragment transfer in ab initio calculations. 137-138
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Volume 1, Number 3, 1977

DeLos F. DeTar:
Introduction to the symposium In print on molecular mechanics. 139-140
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DeLos F. DeTar:
MOLMEC. a general approach to molecular mechanics computations. 141-144
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G. L. Ritter, Thomas L. Isenhour:
Minimal spanning tree clustering of gas chromatographic liquid phases. 145-154
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Moshe Gottlieb:
Application of computer simulation techniques to macromolecular theories. 155-160
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Ken Knowiten, Lorinda L. Cherry:
ATOMS-a three-D opaque molecule system-for color pictures of space-filling or ball-and-stick models. 161-166
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Carl W. David:
Direct integration on chemical kinetic rate equations. 167-172
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Donald E. Williams, Thomas L. Starr:
Calculation of the crystal structures of hydrocarbons by molecular packing analysis. 173-178
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Rlchard L. Hilderbrandt:
Application of Newton-Raphson optimization techniques in molecular mechanics calculations. 179-186
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R. Potenzone Jr., Elizabeth Cavicchi, Herschel J. R. Weintraub, Anton J. Hopfinger:
Molecular mechanics and the CAMSECI processor. 187-194
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Arieh Warshel:
The ClCFF/PI+ MGA program package efficiency and versatility in molecular mechanics. 195-202
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D. H. Faber, Cornelis Altona:
UTAHB, a versatile programme package for the calculation of molecular properties by force field methods. 203-214
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Giuseppe Filippini, Carlo Y. Gramaccioll, Massimo Simonetta, Giuseppe B. Suffritti:
Derivation of a quotient group in symmetry operations. 215-220
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Kenneth B. Wiberg:
Intramolecular interactions in molecular mechanics calculations. 221-224
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David N. J. White:
The principles and practice of molecular mechanics calculations. 225-234
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Volume 1, Number 4, 1977

Rudolph J. Marcus, Eugene E. Gloye, Edwin T. Florence:
Computer search of a free-text data base as a tool for investigating structure-effect relationships. 235-242
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G. L. Ritter, Thomas L. Isenhour:
Feasibility of a ens-dimensional search system. 243-250
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Fritz Allen, Edward Thomas:
An example of the utility of linear programming a8 a numerical technique. 251-256
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John P. Maney, Jim L. Fasching, Philip K. Hopke:
A versatile end comprehensive analysis code for automated reduction of gamma-ray spectral data. 257-264
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Geoffrey D. Edelson:
Computer aided chemical documentation-a text processor for chemical equations. 265-266
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R. D. Larsen, W. R. Madych, E. F. Crawford:
Piecewise constant and piecewise linear expansions. 267-272
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Stephen A. Spearmen, Mark J. Abramson, J. H. Goldstein:
Design considerations of a soft interface incorporating two techniques for transmitting digital data. 273-276
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Anders Lindgård, P. Grass Sørensen:
, Jørgen Oxenbøll: Using e minicomputer to increase the available central processor time for a multiprogrammed computer system. 277-286
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D. Thomas Terwillinger:
A core-based monitor system for the HP-2100 series computers. 287-290
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P. Gans:
Visually interactive parameters' estimation and refinement, a technique for data-fitting. 291-294
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Paul A. Dobosh:
EIGNGM: a matrix dlagonelization subroutine with minimUm storage requirements. 295-303
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