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Computers & Chemistry, Volume 8
Volume 8, Number 1, 1983
- Bruce L. Bush:
Interactive modelling of enzyme-inhibitor complexes at merck macromolecular modeling graphics facility. 1-11 - S. Scott Zimmerman, Mark A. Larson:
Chemical symbols and special characters on the apple microcomputer. 13-27 - Takashi Okada:
Parameter and state estimation of kinetic and nonlinear dynamic systems. 29-37 - Ülo Haldna, A. Murshak:
Test of Simonds' method in factor analysis by digital simulation models. 39-42 - Patrick Redington:
G Matrix assembly and SCF iteration damping. 43-48 - J. J. Esperilla, A. López Piñeiro, F. J. Olivares del Valle:
Intmol: Minimization of long range interactions as a function of intermolecular angular parameters. 49-57 - Wolfgang Linert, K. J. Stiglbrunner, P. Rechberger:
Programmable calculator section : Numerical analysis of one-dimensional and cylindrical diffusion systems using a programmable calculator. 59-66 - Gary R. Day, R. D. Blake:
Computer analysis and manipulation of DNA sequences. 67-73 - Steven Brumby:
An account of two computer programs for the simulation of magnetic resonance spectra by the fast fourier transform method. 75-80
Volume 8, Number 2, 1984
- Aivars Celmi:
Analysis of residuals from multidimensional model fitting. 81-89 - Jaroslaw Kostrowicki, Adam Liwo:
DECFAM - A new computer oriented algorithm for the determination of equilibrium constants from potentionmetric and/or spectrophotometric measurements - I: Basic principles of the method and calculations of equilibrium concentrations. 91-99 - Jaroslaw Kostrowicki, Adam Liwo:
DECFAM - A new computer oriented algorithm for the determination of equilibrium constants from potentiometric and/or spectrophotometric measurements - II: Methods based on analytical expressions. 101-105 - Jan V. Knop, Klaus Szymanski, Leo Klasinc, Nenad Trinajstic:
Computer enumeration of substituted polyhexes. 107-115 - Roberto Alfredo Moré:
Using an HP-1000 computer to calculate the conformational energy of molecules by body's algorithm. 117-121 - J. E. House Jr.:
An algorithm for computing dimerization constants for polar molecules. 123-126 - Giorgio Castellani, Raimondo Scordamaglia:
A fast computer program for conformational analysis. 127-131 - R. Dorin:
A computerized electrochemical data acquisition and control system. 133-137 - Robert L. Brown:
Modeling of axially symmetric flow reactors. 139-145 - Karl Lintner, Serge Fermandjian:
Conformational energy calculation on a microcomputer. 147-150 - Takashi Okada:
Effective programming for research: Development of software for KINDSIP. 151-155 - Gerardo Cisneros, Carlos F. Bunge:
An improved computer program for eigenvectors and eigenvalues of large configuration interaction matrices using the algorithm of Davidson. 157-160 - Paolo Uguagliati, Alvise Benedetti
, Stefano Enzo
Organometallic chemometrics: I. A minicomputer implementation of abstract factor analysis. 161-168 - T. G. M. van den Belt, H. Erkelens:
A fast, low cost data acquisition system. 169-173 - Juan Manuel Madariaga
Applications of computers in the study of solution equilibria I LEHENA, a program for polynomial data fitting. 175-185 - Juan Manuel Madariaga
Application of computers in the study of solution equilibria II Complex-80, a program from known ionic equilibria. 187-191 - Adolfo Garcia, Juan Manuel Madariaga
Applications of computers in the study of solutions equilibria III Evaluation of some programs for known ionic equilibria. 193-199 - Ülo Haldna, A. Murshak:
Estimation of the basicity constants of weak bases by the target testing method fo factor anaylysis. 201-204 - John F. Ogilvie:
A monte-carlo approach to error propagation. 205-207 - Takahiro Suzuki, Masaru Ishida:
A new hierarchical notation system and its application to the estimation of the standard enthalpy of formation. 209-211 - C. Mongay, V. Cerdá:
Applications programs : A generalized calculation for preparation of buffer solutions of known ionic strength. 213-216 - Pierre Cayzergues, Constantin Georgoulis, Gilles Mathieu:
Applications section : Desk top microcomputer evaluation of the rate constants of two competitive parallel second order reactions. 217-223 - Carl W. David:
Voronoi Polyhedra and cleft recognition in aquated macromolecules. 225-226 - Michael Ramek:
Comment on "HQRII: A fast diagonaliazation subroutine". 227-230 - DeLos F. DeTar:
Progress in modelling and simulation: Edited by Francois E. Cellier, Academic Press, London, 1982. 231
Volume 8, Number 4, 1984
- Guy-Marie Côme, C. Muller, P. Y. Cunin, M. Griffiths:
A linear chemical notation. 233-237 - H. Abe, Werner Braun, Toshiyuki Noguti, Nobuhiro Go:
Rapid calculation of first and second derivatives of conformational energy with respect to dihedral angles for proteins general recurrent equations. 239-247 - Michael D. Lowery, J. E. House Jr.:
An algorithm for computing the Madelung constant for the sodium chloride lattice. 249-254 - P. Valkó, Sandor Vajda:
An extended ode solver for sensitivity calculations. 255-271 - Raymond M. Carman:
Calculator programs for NMR ABX analyses. 273-276 - E. L. Varetti:
Calculation of molecular inertial moments in an infrared data station. 277-280 - Bhalachandra L. Tembre, James Andrew McCammon
Ligand-receptor interactions. 281-283 - W. O. Milligan, D. F. Mullica, D. E. Pennington, C. K. C. Lok, D. W. J. Kwong:
Application of nonlinear least squares analysis on three different consecutive, irreversible first order kinetic processes. 285-298 - Yoshiyuki Hase:
Evaluation of the Teller-Redlich Product Rule for Non-linear X-Y-Z Molecules by a Programmable Calculator. 299-302 - Federico Morán
An algorithm to study the evolution and selection of auto replicative molecules. 303-307 - T. S. Hassan, A. H. G. El-Dhaher, H. Maarafie, H. Abou Soud, M. S. El-Ezaby:
On-line processing of stopped-flow data for multiple kinetic reactions using a microprocessor-based system. 309-313
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