Works matching IS 00207608 AND DT 1998 AND VI 70 AND IP 1

Results: 19

Localized orbitals in nonmetallic ring systems.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 167, doi. 10.1002/(SICI)1097-461X(1998)70:1<167::AID-QUA14>3.0.CO;2-C

By:

Reinhardt, P.;
Malrieu, J.-P.;
Povill, À.;
Rubio, J.

Publication type:

Article

Transition-state optimization on free energy surface: Toward solution chemical reaction ergodography.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 95, doi. 10.1002/(SICI)1097-461X(1998)70:1<95::AID-QUA7>3.0.CO;2-0

By:

Okuyama-Yoshida, Naoto;
Nagaoka, Masataka;
Yamabe, Tokio

Publication type:

Article

Symmetry aspects of nonrigid molecules and transition structures in chemical reactions.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 205, doi. 10.1002/(SICI)1097-461X(1998)70:1<205::AID-QUA18>3.0.CO;2-D

By:

Bytautas, L.;
Klein, D. J.

Publication type:

Article

List of participants.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 3, doi. 10.1002/(SICI)1097-461X(1998)70:1<3::AID-QUA2>3.0.CO;2-Y

By:

Zerner, Michael C.

Publication type:

Article

Perspectives for Java-based computational quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 159, doi. 10.1002/(SICI)1097-461X(1998)70:1<159::AID-QUA13>3.0.CO;2-A

By:

Mosley, David H.

Publication type:

Article

Calculations on diatomic molecules with Slater-type orbital basis sets.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 89, doi. 10.1002/(SICI)1097-461X(1998)70:1<89::AID-QUA6>3.0.CO;2-1

By:

Bouferguene, Ahmed;
Etemadi, Babak;
Jones, Herbert W.

Publication type:

Article

Dressed potential energy surface of the hydrogen molecule in high-frequency Floquet theory.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 199, doi. 10.1002/(SICI)1097-461X(1998)70:1<199::AID-QUA17>3.0.CO;2-A

By:

Pérez Del Valle, C.;
Lefebvre, R.;
Atabek, O.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 1, doi. 10.1002/(SICI)1097-461X(1998)70:1<1::AID-QUA1>3.0.CO;2-Y

By:

Morokuma, Keiji

Publication type:

Article

Scaling behavior of dynamic correlation effects.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 147, doi. 10.1002/(SICI)1097-461X(1998)70:1<147::AID-QUA12>3.0.CO;2-C

By:

Wenzel, W.;
Steiner, M. M.;
Wilson, K. G.

Publication type:

Article

Numerical coupled Liouville approach: Quantum dynamics of linear molecular aggregates under intense electric fields.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 77, doi. 10.1002/(SICI)1097-461X(1998)70:1<77::AID-QUA5>3.0.CO;2-2

By:

Nakano, M.;
Yamaguchi, K.

Publication type:

Article

Atomic calculations with an augmented Fourier basis.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 189, doi. 10.1002/(SICI)1097-461X(1998)70:1<189::AID-QUA16>3.0.CO;2-A

By:

Pahl, Felix A.

Publication type:

Article

'Statistical-mechanical' understanding of chemical reaction mechanism in solution: Energy fluctuations and heat capacities for isomerization of formamidine in aqueous solution.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 133, doi. 10.1002/(SICI)1097-461X(1998)70:1<133::AID-QUA11>3.0.CO;2-G

By:

Nagaoka, Masataka;
Okuno, Yoshishige;
Yamabe, Tokio

Publication type:

Article

Unitary-group-based open-shell coupled-cluster method with corrections for connected triexcited clusters. I. Theory.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 65, doi. 10.1002/(SICI)1097-461X(1998)70:1<65::AID-QUA4>3.0.CO;2-3

By:

Li, Xiangzhu;
Paldus, Josef

Publication type:

Article

Efficient evaluation of integrals for density functional theory: Nonlinear D transformations to evaluate three-center nuclear attraction integrals over B functions.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 181, doi. 10.1002/(SICI)1097-461X(1998)70:1<181::AID-QUA15>3.0.CO;2-I

By:

Safouhi, H.;
Pinchon, D.;
Hoggan, P. E.

Publication type:

Article

Electrostatic effect of the polar bond-polarizable bond interaction on <sup>13</sup>C chemical shifts.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 105, doi. 10.1002/(SICI)1097-461X(1998)70:1<105::AID-QUA8>3.0.CO;2-Y

By:

Peralta, Juan E.;
Ruiz De Azúa, Martín C.;
Contreras, Rubén H.

Publication type:

Article

Topology of electronic densities taken from parametric methods: A predictive tool?

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 113, doi. 10.1002/(SICI)1097-461X(1998)70:1<113::AID-QUA9>3.0.CO;2-X

By:

Sierraalta, Anibal;
Ruette, Fernando;
Machado, Erick

Publication type:

Article

Scaling behavior of energy functionals of highly complex electron distributions.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 125, doi. 10.1002/(SICI)1097-461X(1998)70:1<125::AID-QUA10>3.0.CO;2-E

By:

Pipek, János;
Varga, Imre

Publication type:

Article

The chemical Hamiltonian approach for treating the BSSE problem of intermolecular interactions.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 41, doi. 10.1002/(SICI)1097-461X(1998)70:1<41::AID-QUA3>3.0.CO;2-5

By:

Mayer, I.

Publication type:

Article

Some recent developments of high-order response theory.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 219, doi. 10.1002/(SICI)1097-461X(1998)70:1<219::AID-QUA19>3.0.CO;2-9

By:

Luo, Y.;
Jonsson, D.;
Norman, P.;
Ruud, K.;
Vahtras, O.;
Minaev, B.;
Ågren, H.;
Rizzo, A.;
Mikkelsen, K. V.

Publication type:

Article