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