An improved description of lone pairs by a modified PCILO method.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 507, doi. 10.1002/jcc.540030408
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 1982 AND VI 3 AND IP 4
Results: 22
1
2
Computational study on the interaction of water with 2- and 3-hydroxypyridine and the corresponding pyridones.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 593, doi. 10.1002/jcc.540030419
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- Publication type:
- Article
3
Acceleration of convergence in Monte Carlo simulations of aqueous solutions using the metropolis algorithm. Hydrophobic hydration of methane.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 525, doi. 10.1002/jcc.540030410
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- Publication type:
- Article
4
Computational chemistry, An introduction to numerical analysis, A. C. Norris, Wiley, New York, 1981, 454 pp. Price: $46.95.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 604, doi. 10.1002/jcc.540030421
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- Publication type:
- Article
5
The structure and stability of the acetylene dication.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 468, doi. 10.1002/jcc.540030403
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- Publication type:
- Article
6
The 6-31 G<sup>++</sup> basis set: An economical basis set for correlated wavefunctions.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 561, doi. 10.1002/jcc.540030414
- By:
- Publication type:
- Article
7
The structure and acid-base properties of methyl and silyl amines and phosphines: An ab-initio SCF study.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 495, doi. 10.1002/jcc.540030407
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- Publication type:
- Article
8
A molecular packing analysis of some ferrous porphyrin complexes.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 588, doi. 10.1002/jcc.540030418
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- Publication type:
- Article
9
Distance geometry and conformational calculations, G. M. Crippen. Research Studies Press, Chichester, New York, 1981, 58 pp.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 603, doi. 10.1002/jcc.540030420
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- Publication type:
- Article
10
Quasi-one-dimensional systems and localized defects: Some results of the Green's matrix formalism.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 451, doi. 10.1002/jcc.540030402
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- Publication type:
- Article
11
Improved SCF convergence acceleration.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 556, doi. 10.1002/jcc.540030413
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- Publication type:
- Article
12
Thermodynamical properties and structural data of radicals calculated by MNDO- UHF.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 486, doi. 10.1002/jcc.540030406
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- Publication type:
- Article
13
Conformation analysis of small molecules with PCILO methods.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 580, doi. 10.1002/jcc.540030417
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- Publication type:
- Article
14
Masthead.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. fmi, doi. 10.1002/jcc.540030401
- Publication type:
- Article
15
Localized molecular orbital energies within the CNDO/ BW formulation.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 552, doi. 10.1002/jcc.540030412
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- Publication type:
- Article
16
Conformational study of protonated, neutral, and deprotonated formamide.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 477, doi. 10.1002/jcc.540030405
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- Publication type:
- Article
17
Electronic states and barriers to internal rotation in silaallenes.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 571, doi. 10.1002/jcc.540030416
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- Publication type:
- Article
18
An ab initio study of the relationship between the OH bond length and the harmonic and anharmonic stretching force constants for planar molecules containing COH, NOH, and OOH groups.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 512, doi. 10.1002/jcc.540030409
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- Publication type:
- Article
19
A nonelectrocyclic path from the cyclobutene cation radical to the 1,3-butadiene cation radical.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 548, doi. 10.1002/jcc.540030411
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- Publication type:
- Article
20
Announcements.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 605, doi. 10.1002/jcc.540030422
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- Publication type:
- Article
21
Conformational analysis by energy embedding.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 471, doi. 10.1002/jcc.540030404
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- Publication type:
- Article
22
Ab-Initio studies on π-nonbonded and through-bonds interactions in n-alkanes, n-alkyl radicals, and polymethylene diradicals.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 4, p. 565, doi. 10.1002/jcc.540030415
- By:
- Publication type:
- Article