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ORCIDComputers & Chemistry, Volume 7
Volume 7, Number 1, 1983
- Andy J. Morffew:
A technique for generating initial main-chain atom positions in protein crystallography, using a restrained least squares refinement program. 1-7 - Andy J. Morffew, S. J. P. Todd, M. J. Snelgrove:
The use of a relational data base for holding molecule data in a molecular graphics system. 9-16 - Mario Nardelli:
Calculator program A calculator program for computing the equivalent isotropic thermal parameter and E.S.D. 17-24 - David D. Clark, Sheldon M. Schuster:
Solution of simultaneous equilibria. 25-30 - R. L. Odeurs, B. J. Van der Veken, M. A. Herman:
An algorithm for the estimation of anharmonicity from a Morse potential. 31-35 - I. Bálint, M. I. Bán:
Auxiliary programs for operating with large matrices I : Data processing in sequential order. 37-40 - I. Bálint, M. I. Bán:
Auxiliary programs for operating with large matrices II : Random data processing. 41-44 - DeLos F. DeTar:
Kinetic data analysis. Design and analysis and pharmacokinetic experiments : Edited by L. Endreyni. Plenum Press. New York (1981), 414 pp. 45 - DeLos F. DeTar:
Data processing in chemistry: Edited by Z. Hippe. Elsevier, Amsterdam (1981), X + 288 pp. 45
Volume 7, Number 2, 1983
- P. A. Hoffman, Christine G. Enke:
Inter-processor communications software for a hierarchical system of intelligent laboratory instrumentation. 47-50 - Josef Brandt, Annette von Scholley:
An efficient algorithm for the computation of the canonical numbering of reaction matrices. 51-59 - Johannes Bauer, Wolfgang Schubert:
Computer modeling of molecular structures. 61-65 - Gary P. Zientara, Janice A. Nagy:
Proteins and polypeptides computer graphics for space-filling model representations. 67-74 - W. A. Seth-Paul:
Calculator programs for predicting pr and qq branch separations of linear, spherical, symmetric and asymmetric top molecules. 75-80 - André J. Noest, C. W. F. Kort:
Aspects of FT-ICR software - III : Chirp Excitation. 81-86 - Edward C. Kirby:
The use of a small computer with a basic interpreter as an aid to Hückel calculations on conjugated systems. 87-93
Volume 7, Number 3, 1983
- Mario Nardelli:
Parst: A system of fortran routines for calculating molecular structure parameters from results of crystal structure analyses. 95-98 - G. Herbert Caines, Milton D. Johnston Jr.:
Calculator Programs: Calculation of bond angles, lengths, and dihedral on a pocket calculator. 99-102 - Kalle Gehring
, John W. Moore:
Applications procedures : A microcomputer based UCSD Pascal/Z80 graphics system. 103-117 - Douglas R. Henry:
Applications section : Modifications to program SPACEFIL to produce shaded space-filling molecular models with perspective. 119-135 - Richard A. Alden, Gerard Bricogne, Stephan T. Freer, Sid R. Hall, Wayne A. Hendrickson, Penelope Anne Machin, Robert J. Munn, Arthur J. Olson, George N. Reeke Jr.:
Cooperative programming in crich ystallography. 137-148 - Philip K. Hopke, Daniel J. Alpert, Bradley A. Roscoe:
Fantasia - A program for target transformation factor analysis to apportion sources in environmental samples. 149-155 - DeLos F. DeTar:
Nonlinear optimization 1981 : Edited by M.J.D. Powell, Academic Press, London (1982), ISBN: 0-12-563860-4. 157
Volume 7, Number 4, 1983
- Timothy J. Mason, John P. Lorimer:
A method for the determination of the activation energy for a reaction from a single kinetic run. 159-163 - John T. Egan, Stanley K. Burt, Robert D. MacElroy:
Viewing the energy optimization of chemical models with computer animation. 165-173 - Mario Marsili, Philipp Floersheim, Andre S. Dreiding:
Generation and comparison of space-filling molecular models. 175-181 - Tao-Chin Lin Wang, Charles E. Cottrell, Alan G. Marshall:
Procedure for processing spectroscopic dispersion vs absorption (DISPA) line shapes. 183-197 - Imre Bálint, Miklós I. Bán:
Program for generating directed hybrid atomic orbitals to facilitate fock matrix transference in samo-type procedures. 199-202 - Hans Mikosch:
Software interface Raman-spectrometer/minicomputer. 203-208 - Julio Casado, Manuel Mosquera, Antonio Rivas, M. Flor Rodríguez Prieto, J. Arturo Santaballa:
A calculator program for the optimization of physico-chemical parameters by unidimensional search. 209-213
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