Works matching IS 01928651 AND DT 1983 AND VI 4 AND IP 2
Results: 19
Computation of electron repulsion integrals using the rys quadrature method.
- Published in:
- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 154, doi. 10.1002/jcc.540040206
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- Article
Electronic optical activity of (−)-α-phellandrene.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 260, doi. 10.1002/jcc.540040217
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Masthead.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. fmi, doi. 10.1002/jcc.540040201
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- Article
A new treatment of the vibration-Rotation eigenvalue problem for a diatomic molecule.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 218, doi. 10.1002/jcc.540040212
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Standard deviation in reduced errors ( SDRE): A criterion to assess the relative overall quality of approximate wavefunctions.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 150, doi. 10.1002/jcc.540040205
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Proton and lithium cation affinities calculated with floating orbital geometry optimization ( FOGO).
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 252, doi. 10.1002/jcc.540040216
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The use of CNDO/force and compliance constant methods in evaluating quadratic potential functions of carbonyl and formyl fluorides.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 175, doi. 10.1002/jcc.540040209
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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 187, doi. 10.1002/jcc.540040211
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Divinylketone: Conformational preferences. Molecular geometry and vibrational force field in the ground state.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 142, doi. 10.1002/jcc.540040204
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Molecular orbital theory of the properties of inorganic and organometallic compounds. 3. STO-3G basis sets for first- and second-row transition metals.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 241, doi. 10.1002/jcc.540040215
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Dipole polarizability derivatives calculated by the Kirkwood method.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 170, doi. 10.1002/jcc.540040208
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Orbital photography.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 276, doi. 10.1002/jcc.540040219
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Gaussian basis sets for the fourth-row main group elements, In-Xe.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 181, doi. 10.1002/jcc.540040210
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On the general transformation from molecular geometric parameters to cartesian coordinates.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 136, doi. 10.1002/jcc.540040203
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Molecular symmetry. IV. The coupled perturbed Hartree-Fock method.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 234, doi. 10.1002/jcc.540040214
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Ground states of molecules. 53.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 158, doi. 10.1002/jcc.540040207
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A technique for determining the symmetry properties of molecular graphs.
- Published in:
- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 267, doi. 10.1002/jcc.540040218
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Electronic structure of UH, UF, and their ions.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 127, doi. 10.1002/jcc.540040202
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Molecular orbital theory of the hydrogen bond. XXX. Water-cytosine complexes.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 226, doi. 10.1002/jcc.540040213
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