Computers & Chemistry

Title Publication Date Language Citations
The numerical solution of some kinetics models with VODE and CHEMKIN II1993/09/01English35
Fitting of magnetic susceptibility data as a function of temperature of various spin systems—A FORTRAN program1996/09/01English35
Multiple straight-line least-squares analysis with uncertainties in all variables1990/01/01English34
FTOTAL, A program to process total luminescence spectra1993/12/01English34
Definition, mathematical examples and quantum chemical applications of nested summation symbols and logical Kronecker deltas1994/06/01English33
DECFAM—A new computer oriented algorithm for the determination of equilibrium constants from potentiometric and/or spectrophotometric measurements—II1984/01/01English31
Determination of the first order consecutive reaction rate constants from final product1988/01/01English31
Direct analysis of chemical relaxation signals by a method based on the combination of Laplace transform and Padé approximants1987/01/01English30
Comparison of weighted and unweighted target transformation rotations in factor analysis1981/01/01English29
Computer-assisted enumeration of walks and self-returning walks on chemical graphs1985/01/01English29
Computation of kinetic constants for large range internal motions in molecules1994/03/01English28
Method for analyzing exponential decays1987/01/01English28
Atoms—a three-d opaque molecule system—for color pictures of space-filling or ball-and-stick models1977/01/01English28
Application of a time-delay neural network to promoter annotation in the Drosophila melanogaster genome2001/12/01English27
A reaction compiler for electrochemical kinetics1996/08/01English27
A maximum entropy principle for the distribution of local complexity in naturally occurring nucleotide sequences1992/04/01English27
A protein structure comparison methodology1996/09/01English26
ELSIM—A PC program for electrochemical kinetic simulations. Version 2.0—solution of the sets of kinetic partial differential equations in one-dimensional geometry, using finite difference and orthogonal collocation methods1993/12/01English26
A program for determination of composition and thermodynamics of the ideal gas-phase equilibrium isomeric mixtures1989/01/01English26
A monte-carlo approach to error propagation1984/01/01English26
Statistical analysis of the isokinetic relationship using a programmable calculator1982/01/01English26
Cluster analysis by simulated annealing1994/06/01English26
A method to compute the volume of a molecule1982/01/01English26
An extended ode solver for sensitivity calculations1984/01/01English25
The principles and practice of molecular mechanics calculations1977/01/01English25
Programmable microcomputer-controlled ramp generator for use in electrochemical experiments1986/01/01English25
A curve-fitting program set for handling of differential pulse polarograms1988/01/01English25
A numerov-type method for computing eigenvalues and resonances of the radial Schrödinger equation1996/08/01English25
How accurate does a force field need to be?1989/01/01English25
Symmetry-eigenfunctions for many-electron atoms and molecules: A unified and friendly approach for frontier research and student training1989/01/01English24