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 13C-NMR shielding values.

Published in:

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

By:

Wiberg, Kenneth B.

Publication type:

Article

Fully relativistic description of static magnetic hyperfine interaction in magnetic and nonmagnetic solids.

Published in:

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

By:

Ebert, H.;
Battocletti, M.;
Deng, M.;
Freyer, H.;
Voitländer, J.

Publication type:

Article

NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O.

Published in:

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-#

By:

Patchkovskii, S.;
Thiel, W.

Publication type:

Article

Full four-component relativistic calculations of NMR shielding and indirect spin-spin coupling tensors in hydrogen halides.

Published in:

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

By:

Visscher, Lucas;
Enevoldsen, Thomas;
Saue, Trond;
Jensen, Hans Jørgen Aagard;
Oddershede, Jens

Publication type:

Article

Relativistic corrections to magnetic properties.

Published in:

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

By:

Kutzelnigg, Werner

Publication type:

Article

Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings.

Published in:

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

By:

Vaara, Juha;
Ruud, Kenneth;
Vahtras, Olav

Publication type:

Article

Foreword.

Published in:

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

By:

Kaupp, Martin;
Malkin, Vladimir G.

Publication type:

Article

Ab initio coupled Hartree-Fock study of the Bloembergen effect on paramagnetic systems: SiH3 radical.

Published in:

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

By:

Karna, Shashi P.

Publication type:

Article

Theoretical study of a vanadate peptide complex.

Published in:

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

By:

Bühl, Michael

Publication type:

Article

The role of π-type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of 13C and 19F shifts in the series CF3IF n ( n=0, 2, 4, 6).

Published in:

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

By:

Kaupp, Martin;
Malkina, Olga L.;
Malkin, Vladimir G.

Publication type:

Article

Hybrid density functional studies of a bacteriopheophytin a model and its anion radical form: Geometry, spin densities, and hyperfine couplings.

Published in:

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

By:

O'malley, Patrick J.

Publication type:

Article

Solvent effects on the NMR parameters of H2S and HCN.

Published in:

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

By:

Mikkelsen, Kurt V.;
Ruud, Kenneth;
Helgaker, Trygve

Publication type:

Article

Works matching IS 01928651 AND DT 1999 AND VI 20 AND IP 12

Comparison of density functional theory models' ability to reproduce experimental <sup>13</sup>C-NMR shielding values.

Fully relativistic description of static magnetic hyperfine interaction in magnetic and nonmagnetic solids.

NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O.

Full four-component relativistic calculations of NMR shielding and indirect spin-spin coupling tensors in hydrogen halides.

Relativistic corrections to magnetic properties.

Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings.

Foreword.

Ab initio coupled Hartree-Fock study of the Bloembergen effect on paramagnetic systems: SiH<sub>3</sub> radical.

Theoretical study of a vanadate peptide complex.

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).

Hybrid density functional studies of a bacteriopheophytin a model and its anion radical form: Geometry, spin densities, and hyperfine couplings.

Solvent effects on the NMR parameters of H<sub>2</sub>S and HCN.