Force field and self-consistent field calculations on a trans coplanar disulfide: Bis(2-pyrimidyl)disulfide.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 324, doi. 10.1002/jcc.540020313
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- Publication type:
- Article
Works matching IS 01928651 AND DT 1981 AND VI 2 AND IP 3
Results: 16
1
2
Ab initio study of 4-monosubstituted pyrimidines in ground and excited n → π* states.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 251, doi. 10.1002/jcc.540020306
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- Publication type:
- Article
3
Masthead.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. fmi, doi. 10.1002/jcc.540020301
- Publication type:
- Article
4
Representation of the molecular electrostatic potential by a net atomic charge model.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 304, doi. 10.1002/jcc.540020312
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- Publication type:
- Article
5
Ab initio calculation of spin-orbit interaction in polyatomic molecules using Gaussian-type wavefunctions.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 244, doi. 10.1002/jcc.540020305
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- Publication type:
- Article
6
Carbodications. I. The structures and energies of C<sub>4</sub>H.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 356, doi. 10.1002/jcc.540020316
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- Publication type:
- Article
7
A semianalytic method for computing the concentration distribution in enzyme-substrate fast reaction systems.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 273, doi. 10.1002/jcc.540020309
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- Publication type:
- Article
8
AMBER: Assisted model building with energy refinement. A general program for modeling molecules and their interactions.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 287, doi. 10.1002/jcc.540020311
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- Publication type:
- Article
9
A computerized structure-activity correlation program for relating bacterial mutagenesis activity to chemical structure.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 231, doi. 10.1002/jcc.540020304
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- Publication type:
- Article
10
Semiempirical spin-orbit coupling calculations. I. Theory and method. Benzophenone as a test case.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 347, doi. 10.1002/jcc.540020315
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- Publication type:
- Article
11
Recent computational developments with the self-consistent electron pairs method and application to the stability of glycine conformers.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 266, doi. 10.1002/jcc.540020308
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- Publication type:
- Article
12
A systematic preparation of new contracted Gaussian- type orbital sets. VII. MINI-3, MINI-4, MIDI-3, and MIDI-4 sets for transition metal atoms.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 278, doi. 10.1002/jcc.540020310
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- Publication type:
- Article
13
Ab initio MO calculations for the oxides, oxyacids, and oxyanions of S( IV) and S( VI).
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 225, doi. 10.1002/jcc.540020303
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- Publication type:
- Article
14
A reassessment of some restricted Hartree-Fock limit molecular energies and an investigation of the applicability of Ermler and Kern's procedure for their estimation.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 334, doi. 10.1002/jcc.540020314
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- Publication type:
- Article
15
Three electron bonds. I. The H<sub>2</sub>SSH.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 261, doi. 10.1002/jcc.540020307
- By:
- Publication type:
- Article
16
Determination of electrical double-layer parameters for the adsorption of neutral molecules at the electrode-solution interface.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 3, p. 221, doi. 10.1002/jcc.540020302
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- Publication type:
- Article