Works matching IS 00207608 AND DT 1997 AND VI 65 AND IP 1

Results: 10

A method to evaluate the Sachs formula.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 1, p. 19, doi. 10.1002/(SICI)1097-461X(1997)65:1<19::AID-QUA3>3.0.CO;2-3

By:

Huang, Siqun;
Kenny, Jonathan E.

Publication type:

Article

Electronic structure and properties of the carbonyls TiCO and Ti7CO and carbenes TiCH2 and Ti7CH2 by density functional methods.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 1, p. 65, doi. 10.1002/(SICI)1097-461X(1997)65:1<65::AID-QUA7>3.0.CO;2-Z

By:

Sosa, Ramon M.;
Gardiol, Patricia

Publication type:

Article

Spontaneous symmetry breaking and electron correlation.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 1, p. 9, doi. 10.1002/(SICI)1097-461X(1997)65:1<9::AID-QUA2>3.0.CO;2-#

By:

Sˇuba, S.;
Whitehead, M. A.

Publication type:

Article

Hartree-Fock wave functions with a modified GTO basis for atoms.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 1, p. 59, doi. 10.1002/(SICI)1097-461X(1997)65:1<59::AID-QUA6>3.0.CO;2-#

By:

Buendía, E.;
Gálvez, F. J.;
Sarsa, A.

Publication type:

Article

Semiclassical calculation of rotational excitation of atom-symmetric top scattering.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 1, p. 89, doi. 10.1002/(SICI)1097-461X(1997)65:1<89::AID-QUA10>3.0.CO;2-1

By:

Yang, Benhui;
Lin, Shenglu;
Ding, Shiliang

Publication type:

Article

Generalized double exponential potential functions for diatomic molecules.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 1, p. 1, doi. 10.1002/(SICI)1097-461X(1997)65:1<1::AID-QUA1>3.0.CO;2-#

By:

Graves, John L.

Publication type:

Article

Quantum field lability indexes of ligands for predicting some properties of platinum complexes.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 1, p. 49, doi. 10.1002/(SICI)1097-461X(1997)65:1<49::AID-QUA5>3.0.CO;2-0

By:

Tulub, Alexander A.;
Skaletskii, Evgenii K.;
Stefanov, Vassilii E.

Publication type:

Article

An ab initio study of the N8C12 heterofullerene.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 1, p. 83, doi. 10.1002/(SICI)1097-461X(1997)65:1<83::AID-QUA9>3.0.CO;2-X

By:

Evangelisti, Stefano

Publication type:

Article

Vibronic instability of molecular configurations in the Hartree-Fock-Roothaan approximation.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 1, p. 37, doi. 10.1002/(SICI)1097-461X(1997)65:1<37::AID-QUA4>3.0.CO;2-1

By:

Chibotaru, L. F.;
Cimpoesu, F.

Publication type:

Article

An accurate evaluation of activation barriers for hydrogen abstraction reactions with Becke's 88 density functional theory and high-level G1 and G2 ab initio methods.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 1, p. 75, doi. 10.1002/(SICI)1097-461X(1997)65:1<75::AID-QUA8>3.0.CO;2-Y

By:

Jursic, Branko S.

Publication type:

Article

Works matching IS 00207608 AND DT 1997 AND VI 65 AND IP 1

A method to evaluate the Sachs formula.

Electronic structure and properties of the carbonyls TiCO and Ti<sub>7</sub>CO and carbenes TiCH<sub>2</sub> and Ti<sub>7</sub>CH<sub>2</sub> by density functional methods.

Spontaneous symmetry breaking and electron correlation.

Hartree-Fock wave functions with a modified GTO basis for atoms.

Semiclassical calculation of rotational excitation of atom-symmetric top scattering.

Generalized double exponential potential functions for diatomic molecules.

Quantum field lability indexes of ligands for predicting some properties of platinum complexes.

An ab initio study of the N<sub>8</sub>C<sub>12</sub> heterofullerene.

Vibronic instability of molecular configurations in the Hartree-Fock-Roothaan approximation.

An accurate evaluation of activation barriers for hydrogen abstraction reactions with Becke's 88 density functional theory and high-level G1 and G2 ab initio methods.