Works matching IS 00207608 AND DT 1993 AND VI 45 AND IP 6

Results: 21

Time scales and other problems in linking simulations of simple chemical systems to more complex ones.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 511, doi. 10.1002/qua.560450605

By:

Clementi, Enrico;
Corongiu, Giorgina;
Estrin, Dario;
Hollauer, Eduardo;
Stradella, Omar G.

Publication type:

Article

Third-order methods for molecular geometry optimizations.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 679, doi. 10.1002/qua.560450616

By:

Vogel, S.;
Fischer, T. H.;
Hutter, J.;
Lüthi, H. P.

Publication type:

Article

On the use of corresponding orbitals for the construction of mutually orthogonal orbital sets.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 587, doi. 10.1002/qua.560450609

By:

Broer, R.

Publication type:

Article

Variation-iteration method in momentum space: Determination of Hartree-Fock atomic orbitals.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 609, doi. 10.1002/qua.560450611

By:

De Windt, Laurent;
Defranceschi, Mireille;
Dehalle, Joseph

Publication type:

Article

Enrico clementi: Gradus ad parnassum.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 507, doi. 10.1002/qua.560450604

By:

André, Jean-Marie

Publication type:

Article

Direct.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 665, doi. 10.1002/qua.560450615

By:

Vogel, S.;
Hutter, J.;
Fischer, T. H.;
Lüthi, H. P.

Publication type:

Article

4-Currents in relativistic quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 573, doi. 10.1002/qua.560450608

By:

Avery, John;
Antonsen, Frank;
Shim, Irene

Publication type:

Article

Electron attachment to homonuclear diatomic molecules.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 719, doi. 10.1002/qua.560450619

By:

Mosley, D. H.;
Pickup, B. T.

Publication type:

Article

Multiconfigurational second-order perturbation theory: A test of geometries and binding energies.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 591, doi. 10.1002/qua.560450610

By:

Andersson, Kerstin;
Roos, Björn O.

Publication type:

Article

Redshifts and blueshifts of OH vibrations.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 747, doi. 10.1002/qua.560450621

By:

Hermansson, Kersti

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 491, doi. 10.1002/qua.560450603
Publication type:: Article

Chirality and spin density: Ab initio and density functional approaches.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 649, doi. 10.1002/qua.560450614

By:

Fluekiger, P.;
Weber, J.;
Chiarelli, R.;
Rassat, A.;
Ellinger, Y.

Publication type:

Article

Accurate second-order correlation energies for Mg and Ar.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 563, doi. 10.1002/qua.560450607

By:

Flores, Jesús R.;
Redondo, Pilar

Publication type:

Article

Theoretical treatment of electron capture processes for closed- and open- shell systems.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 709, doi. 10.1002/qua.560450618

By:

Bacchus-Montabonel, M. C.;
Amezian, K.

Publication type:

Article

Ab initio study of the influence of aggregation on the infrared spectrum of acetonitrile.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 735, doi. 10.1002/qua.560450620

By:

Mathieu, Didier;
Defranceschi, Mireille;
Delhalle, Joseph

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 489, doi. 10.1002/qua.560450602

By:

André, J. M.;
Vercauteren, D. P.;
Vigneron, J. P.

Publication type:

Article

Resolution of Schrödinger's equation for a scattering problem by a finite-element method.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 637, doi. 10.1002/qua.560450613

By:

Laloyaux, Th.;
Vigneron, J.-P.;
Lambin, Ph.;
Derycke, I.;
Lucas, A. A.

Publication type:

Article

Some applications of nonlinear convergence accelerators.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 545, doi. 10.1002/qua.560450606

By:

Homeier, Herbert H. H.

Publication type:

Article

Challenges to computational quantum chemistry from contemporary advances in polyatomic molecular electronic spectroscopy.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 689, doi. 10.1002/qua.560450617

By:

Kasha, Michael;
Parthenopoulos, Dimitri;
Dellinger, Barry

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. fmi, doi. 10.1002/qua.560450601
Publication type:: Article

Looking at atomic orbitals through fourier and wavelet transforms.

Published in:

International Journal of Quantum Chemistry, 1993, v. 45, n. 6, p. 619, doi. 10.1002/qua.560450612

By:

Fischer, Patrick;
Defranceschi, Mireille

Publication type:

Article