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ORCIDComputers & Chemistry, Volume 6
Volume 6, Number 1, 1982
- D. S. Moss, Andy J. Morffew:
Restrain: A restrained least squares refinement program for use in protein crystallography. 1-3 - J. C. Andre, M. Bouchy, J. L. Viovy, L. M. Vincent, B. Valeur:
Use of regularization operators together with Lagrange multipliers in numerical deconvolution of fluorescence decay curves. 5-13 - Hans Bauer, Josef G. Wenninger, John D. Roberts:
Matrix-diagonalization with a programmable calculator. 15-20 - Robert J. Hanrahan:
Interactive calculation of the unimolecular rate constant fall-off using the quantum RRK equation. 21-25 - J. E. House Jr.:
An algorithm for the Reich-Stivala analysis of TGA curves. 27-31 - Mitsuo Sato, Masanori Machii:
Computer simulation of X-ray powder patterns with a microcomputer. 33-37 - Kurt Kalcher:
Implementation of a three-dimensional presentation of F(x, y) that allows selection of effective viewpoints and elimination of hidden lines. 39-46
Volume 6, Number 2, 1982
- Wolfgang Linert, R. W. Soukup, R. Schmid:
Statistical analysis of the isokinetic relationship using a programmable calculator. 47-55 - K. Balasubramanian:
Computer generation of isomers. 57-63 - John R. Morrey:
Algorithm for a modified Martin-Stanford equation of state. 65-86 - Yoshitaka BeppuIchizo Ninomiya:
HQRII: A fast diagonalization subroutine. 87-91
Volume 6, Number 3, 1982
- G. A. Nikolakopoulou, David Edelson, Norman L. Schryer:
Modelling chemically reacting flow systems - II : An Adaptive spatial mesh techniques for problems with discontinuities and steep fronts. 93-99 - Wolfgang Linert, P. Prechberger:
Analyzing electrolytic conductivity data by the Fuoss-Justice equation with a programmable calculator. 101-109 - André J. Noest, C. W. F. Kort:
Aspects of FT-ICR software - I : An efficient adaptive matched filter for fast transient signals. 111-113 - André J. Noest, C. W. F. Kort:
Aspects of FT-ICR software - II : Reduction of spectral peakheight errors by time-domain weighting. 115-119 - B. Donova-Jerman, Blai N. Trinajsti:
Computer-aided enumeration and generation of the Kekulé structures in conjugated hydrocarbons. 121-132 - R. Pavanï, G. Ranghino:
A method to compute the volume of a molecule. 133-135 - M. Bénard, B. Speckel:
Construction of the two-electron interaction matrix fron a P supermatrix file: An improved algorithm. 137-138 - Mario Nardelli:
A calculator program for calculating hydrogen atom coordinates. 139-152 - I. Mayer, M. Révész:
Warning to the users of the "GEOMO" program system. 153
Volume 6, Number 4, 1982
- Daniel Rinaldi:
Lamé's functions and ellipsoidal harmonics for use in chemical physics. 155-160 - Marco S. Caceci
, Gregory R. Choppin:
Microcomputer controlled titration calorimeter. 161-164 - Michael Ramek, Harald Paulson Fritzer:
New aspects of dynamical damping in ab initio molecular SCF calculations. 165-168 - John F. Ogilvie:
Applications of computer algebra in physical chemistry. 169-172 - Stephen C. Harvey, James Andrew McCammon:
Macromolecular conformational energy minimization: An algorithm varying pseudodihedral angles. 173-179 - Jerzy Wasniewski, Zahari Zlatev, Kjeld Schaumburg:
A method for reduction of the storage requirement by the use of some special computer facilities; application to linear systems of algebraic equations. 181-192 - M. Yu. Kornilov, T. A. Tolstukha, P. Kadziauskas, Eugenijus P. Butkus:
A direct method for obtaining cartesian coordinates of atoms in molecules. 193-195
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