Ab- initio MRD- CI calculations on a CNO<sub>2</sub> decomposition pathway of nitrobenzene.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 736, doi. 10.1002/jcc.540080518
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 1987 AND VI 8 AND IP 5
Results: 18
1
2
An algorithm for geometry optimization without analytical gradients.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 563, doi. 10.1002/jcc.540080502
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- Publication type:
- Article
3
Basis sets for molecular interactions. 2. Application to H<sub>3</sub>NHF, H<sub>3</sub>NHOH, H<sub>2</sub>OHF, (NH<sub>3</sub>)<sub>2</sub>, and H<sub>3</sub>CHOH<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 674, doi. 10.1002/jcc.540080513
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- Publication type:
- Article
4
Fast vector-scalar-multiply-and-add subroutines for VAX computers.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 618, doi. 10.1002/jcc.540080506
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- Publication type:
- Article
5
Masthead.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. fmi, doi. 10.1002/jcc.540080501
- Publication type:
- Article
6
Basis sets for molecular interactions. 1. Construction and tests on (HF)<sub>2</sub> and (H<sub>2</sub>O)<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 663, doi. 10.1002/jcc.540080512
- By:
- Publication type:
- Article
7
Configurational specificity of stacking interactions in DNA base pairs: A computational analysis.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 604, doi. 10.1002/jcc.540080505
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- Publication type:
- Article
8
Molecular graphs as topological objects in space.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 718, doi. 10.1002/jcc.540080516
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- Publication type:
- Article
9
A specific inhibitor design approach by means of molecular dynamics calculation for porcine pancreatic elastase.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 645, doi. 10.1002/jcc.540080509
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- Publication type:
- Article
10
Molecular valence calculations on cyclohexasulfur, cycloheptasulfur, and cyclooctasulfur.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 658, doi. 10.1002/jcc.540080511
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- Publication type:
- Article
11
The MMP2 calculational method.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 581, doi. 10.1002/jcc.540080504
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- Publication type:
- Article
12
The inverse problem of isomer enumeration.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 700, doi. 10.1002/jcc.540080515
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- Publication type:
- Article
13
Strategies for vectorizing the sparse matrix vector product on the CRAY XMP, CRAY 2, and CYBER 205.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 636, doi. 10.1002/jcc.540080508
- By:
- Publication type:
- Article
14
Hamiltonian dynamics of chemical reactions. Consecutive first-order reactions and reactions possessing one autocatalytic intermediate.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 744, doi. 10.1002/jcc.540080519
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- Publication type:
- Article
15
Strain energy minimization study of the mechanism of, and the barrier to, conformational interconversion in five-membered diamine chelate rings.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 651, doi. 10.1002/jcc.540080510
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- Publication type:
- Article
16
An objective computer-oriented method for the calculation of formation constants from the formation function. A weighted least-squares curve fitting.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 575, doi. 10.1002/jcc.540080503
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- Publication type:
- Article
17
Two approaches to the calculation of molecular resonance states: Solution of scattering equations and matrix diagonalization.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 683, doi. 10.1002/jcc.540080514
- By:
- Publication type:
- Article
18
Algorithm for rapid calculation of Hessian of conformational energy function of proteins by supercomputer.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 625, doi. 10.1002/jcc.540080507
- By:
- Publication type:
- Article