Works matching IS 00207608 AND DT 2003 AND VI 93 AND IP 2

Results: 9

Orthogonal polynomials of a discrete variable as expansion basis sets in quantum mechanics: Hyperquantization algorithm.

Published in:

International Journal of Quantum Chemistry, 2003, v. 93, n. 2, p. 91, doi. 10.1002/qua.10566

By:

De Fazio, Dario;
Cavalli, Simonetta;
Aquilanti, Vincenzo

Publication type:

Article

First-principles molecular dynamics simulations in a continuum solvent (This article is a US Government work and, as such, is in the public domain in the United States of America. ).

Published in:

International Journal of Quantum Chemistry, 2003, v. 93, n. 2, p. 139, doi. 10.1002/qua.10548

By:

Fattebert, Jean‐Luc;
Gygi, François

Publication type:

Article

Preface: Some numerical methods and modeling issues in quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 2003, v. 93, n. 2, p. 49, doi. 10.1002/qua.10547

By:

Defranceschi, M.;
Le Bris, Cl.

Publication type:

Article

Generation of finite element meshes on molecular surfaces.

Published in:

International Journal of Quantum Chemistry, 2003, v. 93, n. 2, p. 131, doi. 10.1002/qua.10542

By:

Laug, P.;
Borouchaki, H.

Publication type:

Article

Ab initio model to predict NMR shielding tensors for solutes in liquid crystals.

Published in:

International Journal of Quantum Chemistry, 2003, v. 93, n. 2, p. 121, doi. 10.1002/qua.10541

By:

Mennucci, Benedetta;
Cammi, Roberto

Publication type:

Article

Generation of systematic sequences of even-tempered basis sets: Empirical generating formulae.

Published in:

International Journal of Quantum Chemistry, 2003, v. 93, n. 2, p. 112, doi. 10.1002/qua.10540

By:

Kryachko, Eugene S.;
Wilson, Stephen

Publication type:

Article

Numerical methods for multicenter integrals for numerically defined basis functions applied in molecular calculations.

Published in:

International Journal of Quantum Chemistry, 2003, v. 93, n. 2, p. 72, doi. 10.1002/qua.10538

By:

Talman, James D.

Publication type:

Article

Computational quantum chemistry in terms of multicenter Slater-type orbitals: Entirely numerical procedure for the accurate evaluation of the basic integrals.

Published in:

International Journal of Quantum Chemistry, 2003, v. 93, n. 2, p. 59, doi. 10.1002/qua.10537

By:

Guidotti, C.;
Salvetti, O.;
Durante, N.;
Lamanna, U. T.;
Arrighini, G. P.

Publication type:

Article

Attaining optimal controls for manipulating quantum systems.

Published in:

International Journal of Quantum Chemistry, 2003, v. 93, n. 2, p. 50, doi. 10.1002/qua.10536

By:

Zhu, Wusheng;
Rabitz, Herschel

Publication type:

Article