Works matching IS 01928651 AND DT 1999 AND VI 20 AND IP 12
Results: 12
Comparison of density functional theory models' ability to reproduce experimental <sup>13</sup>C-NMR shielding values.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1299, doi. 10.1002/(SICI)1096-987X(199909)20:12<1299::AID-JCC10>3.0.CO;2-F
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NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1220, doi. 10.1002/(SICI)1096-987X(199909)20:12<1220::AID-JCC3>3.0.CO;2-#
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Ab initio coupled Hartree-Fock study of the Bloembergen effect on paramagnetic systems: SiH<sub>3</sub> radical.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1274, doi. 10.1002/(SICI)1096-987X(199909)20:12<1274::AID-JCC7>3.0.CO;2-7
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Relativistic corrections to magnetic properties.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1199, doi. 10.1002/(SICI)1096-987X(199909)20:12<1199::AID-JCC2>3.0.CO;2-8
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Full four-component relativistic calculations of NMR shielding and indirect spin-spin coupling tensors in hydrogen halides.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1262, doi. 10.1002/(SICI)1096-987X(199909)20:12<1262::AID-JCC6>3.0.CO;2-H
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Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1314, doi. 10.1002/(SICI)1096-987X(199909)20:12<1314::AID-JCC12>3.0.CO;2-0
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Foreword.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. v, doi. 10.1002/(SICI)1096-987X(199909)20:12<V::AID-JCC1>3.0.CO;2-B
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Theoretical study of a vanadate peptide complex.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1254, doi. 10.1002/(SICI)1096-987X(199909)20:12<1254::AID-JCC5>3.0.CO;2-F
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Hybrid density functional studies of a bacteriopheophytin a model and its anion radical form: Geometry, spin densities, and hyperfine couplings.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1292, doi. 10.1002/(SICI)1096-987X(199909)20:12<1292::AID-JCC9>3.0.CO;2-5
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The role of π-type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of <sup>13</sup>C and <sup>19</sup>F shifts in the series CF<sub>3</sub>IF<sub> n</sub> ( n=0, 2, 4, 6).
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1304, doi. 10.1002/(SICI)1096-987X(199909)20:12<1304::AID-JCC11>3.0.CO;2-6
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Fully relativistic description of static magnetic hyperfine interaction in magnetic and nonmagnetic solids.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1246, doi. 10.1002/(SICI)1096-987X(199909)20:12<1246::AID-JCC4>3.0.CO;2-D
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Solvent effects on the NMR parameters of H<sub>2</sub>S and HCN.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1281, doi. 10.1002/(SICI)1096-987X(199909)20:12<1281::AID-JCC8>3.0.CO;2-C
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