Works matching IS 01928651 AND DT 1982 AND VI 3 AND IP 3
Results: 20
Masthead.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. fmi, doi. 10.1002/jcc.540030301
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- Article
Spin-orbit and dispersion energy effects in XeF.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 372, doi. 10.1002/jcc.540030312
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Planar and nonplanar vibrations of cytosine.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 305, doi. 10.1002/jcc.540030305
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Approaches to charge calculations in molecular mechanics.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 407, doi. 10.1002/jcc.540030316
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Structures of some fluorinated benzenes determined by ab initio computation.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 344, doi. 10.1002/jcc.540030309
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Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 363, doi. 10.1002/jcc.540030311
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Calculation of macromolecular force constants.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 297, doi. 10.1002/jcc.540030304
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Mechanisms of conformational chirality inversion in bicyclo[4.2.1]nonan-9-one and bicyclo[4.2.2]decane as studied in two-parametric torsional energy surfaces.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 400, doi. 10.1002/jcc.540030315
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Dynamics of ethyl radical decomposition. II. Applicability of classical mechanics to large-molecule unimolecular reaction dynamics.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 335, doi. 10.1002/jcc.540030308
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Orbital topology. III. Orbital mapping of unsymmetrical molecules. A survey of the thermal ring opening of isoelectronically substituted cyclobutenes and benzocyclobutenes.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 436, doi. 10.1002/jcc.540030319
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Coupled calculations of vibrational frequencies and intensities. III. IR and Raman spectra of ethylene oxide and ethylene sulfide.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 354, doi. 10.1002/jcc.540030310
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An ab initio study of the geometry, energy, and selected force constants for the three planar conformers of carbonic acid, and the bicarbonate ion; and of the energy for the reaction H<sub>2</sub>O + CO<sub>2</sub> → H<sub>2</sub>CO<sub>3</sub>.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 283, doi. 10.1002/jcc.540030303
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Principles for a direct SCF approach to LICAO- MO ab- initio calculations.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 385, doi. 10.1002/jcc.540030314
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A semiempirical formulation for the study of molecular interactions.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 329, doi. 10.1002/jcc.540030307
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On evaluation of the characteristic polynomial for large molecules.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 421, doi. 10.1002/jcc.540030318
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MNDO Calculations of silicon-containing molecules.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 445, doi. 10.1002/jcc.540030320
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An improved method for the evaluation of transition states.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 277, doi. 10.1002/jcc.540030302
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The conformation of pithomycolide.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 381, doi. 10.1002/jcc.540030313
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- Article
Calculation of the average properties of atoms in molecules. II.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 317, doi. 10.1002/jcc.540030306
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Strain energies of some bridgehead olefins as calculated with the MM2 force field.
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- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 417, doi. 10.1002/jcc.540030317
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