A stable, rapidly converging conjugate gradient method for energy minimization.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 650, doi. 10.1002/jcc.540090611
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 1988 AND VI 9 AND IP 6
Results: 16
1
2
Ab initio studies of the ground-state potential energy surface of formamide.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 600, doi. 10.1002/jcc.540090604
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- Publication type:
- Article
3
Simulation of wave-propagation in three dimensions using fortran on the CYBER 205.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 689, doi. 10.1002/jcc.540090615
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- Publication type:
- Article
4
Development of a program for MCSCF calculations with large basis sets.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 627, doi. 10.1002/jcc.540090608
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- Publication type:
- Article
5
Vibrational eigenvalues for all levels for the Lennard-Jones potential.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 647, doi. 10.1002/jcc.540090610
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- Publication type:
- Article
6
A fast, direct algorithm for the least-squares fitting of two sets of atomic coordinates of macromolecular structures.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 596, doi. 10.1002/jcc.540090603
- By:
- Publication type:
- Article
7
Conformational energetics of 1,3-dichloropropane as predicted by several calculations methods.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 684, doi. 10.1002/jcc.540090614
- By:
- Publication type:
- Article
8
Ab initio calculations on large molecules: The multiplicative integral approximation.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 620, doi. 10.1002/jcc.540090607
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- Publication type:
- Article
9
Hydrogen bonding in MM2.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 591, doi. 10.1002/jcc.540090602
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- Publication type:
- Article
10
Analytic solutions to sets of first-order rate equations with up to six rate constants using a symbolic computer language SMP and application to biochemical kinetics.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 674, doi. 10.1002/jcc.540090613
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- Publication type:
- Article
11
Shape group studies of molecular similarity and regioselectivity in chemical reactions.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 608, doi. 10.1002/jcc.540090606
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- Publication type:
- Article
12
Masthead.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. fmi, doi. 10.1002/jcc.540090601
- Publication type:
- Article
13
Toward automating the process of determining polypeptide secondary structure from <sup>1</sup>H NMR data.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 662, doi. 10.1002/jcc.540090612
- By:
- Publication type:
- Article
14
Treatment of symmetry in MO calculations. II. Numerical projection operators for molecular orbitals.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 604, doi. 10.1002/jcc.540090605
- By:
- Publication type:
- Article
15
Comparison of semiempirical MO methods for open-shell systems.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 702, doi. 10.1002/jcc.540090616
- By:
- Publication type:
- Article
16
Computer assisted structure-taste studies on sulfamates by pattern recognition method using graph theoretical invariants.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 636, doi. 10.1002/jcc.540090609
- By:
- Publication type:
- Article