Works matching IS 01928651 AND DT 1982 AND VI 3 AND IP 2
Results: 23
Ab initio studies of structural features not easily amenable to experiment. 22. Structural aspects of a long-chain hydrocarbon ( n-nonane) and a study of the transferability of electronic effects through CC single bonds.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 269, doi. 10.1002/jcc.540030220
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Iterative calculation of eigenvalues and eigenvectors of large, real matrix systems with overlap.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 127, doi. 10.1002/jcc.540030202
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Studies in hydrogen bonding: Association within small clusters of water, methanol, and ammonia molecules using Jorgensen's intermolecular pair potentials.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 219, doi. 10.1002/jcc.540030213
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Thermochemical data from ab initio calculations. I. Estimation of SCF energies for augmented basis sets and Hartree-Fock limit energies.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 154, doi. 10.1002/jcc.540030206
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The calculated structures of the C<sub>4</sub>H<sub>8</sub>NO<sup>+</sup> cations resulting from the unimolecular gas-phase dissociation (CH<sub>3</sub>)<sub>2</sub>NCOCH<sub>2</sub>X<sup>·+</sup> → C<sub>4</sub>H<sub>8</sub>NO<sup>+</sup> + X· (X CL, NO<sub>2</sub>)
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 251, doi. 10.1002/jcc.540030217
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Masthead.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. fmi, doi. 10.1002/jcc.540030201
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Optimization of equilibrium geometries and transition structures.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 214, doi. 10.1002/jcc.540030212
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Announcement.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 274, doi. 10.1002/jcc.540030223
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- Article
Koopmans' defects in metal group VIII carbonyls-a many-body approach.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 140, doi. 10.1002/jcc.540030205
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Effect of electron correlation on theoretical vibrational frequencies.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 234, doi. 10.1002/jcc.540030216
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Theoretical studies on 'acetylenic zipper' reaction intermediates.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 185, doi. 10.1002/jcc.540030209
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MINDO/3 Calculation of carbocation heats of formation.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 208, doi. 10.1002/jcc.540030211
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Personal computers in chemistry, Peter Lykos, ed., Wiley, New York, 1981, 262 pp.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 273, doi. 10.1002/jcc.540030222
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Selectivity effects and hydrocarbon-chain growth during Fischer-Tropsch synthesis.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 135, doi. 10.1002/jcc.540030204
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Evaluation of MINDO/3 calculated structures. III. Saturated acyclic compounds with chlorine, nitrogen, oxygen, or sulfur.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 229, doi. 10.1002/jcc.540030215
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Geometry and energy of overcrowded ethylenes. II. Bornanylidene, fenchylidene, and bifluorenylidene derivatives.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 178, doi. 10.1002/jcc.540030208
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Empirical penetration functions and two-center electron repulsion integrals for semiempirical calculations of electronic structure.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 265, doi. 10.1002/jcc.540030219
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Configuration interaction ( CI): Approximate inclusion of fourfold and threefold excitations, an application of knowledge engineering.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 191, doi. 10.1002/jcc.540030210
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An introduction to PASCAL for scientists, James W. Cooper (wiley-interscience, New York, 1981).
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 273, doi. 10.1002/jcc.540030221
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Spherically symmetric axial Gaussian lobe 3 d and 4 f orbitals.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 130, doi. 10.1002/jcc.540030203
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Fast semiempirical calculations.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 227, doi. 10.1002/jcc.540030214
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Thermochemical data from ab initio calculations. II. Total correlation energies, Schrödinger energies, and theoretical heats of formation.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 165, doi. 10.1002/jcc.540030207
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An open-ended self-consistent field method. A simulation of a molecular orbital technique for small memory computers.
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- Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 260, doi. 10.1002/jcc.540030218
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