Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 10

Results: 8

Intensity-carrying modes important for vibrational polarizabilities and hyperpolarizabilities of molecules: Derivation from the algebraic properties of formulas and applications.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 10, p. 997, doi. 10.1002/jcc.10097

By:

Torii, Hajime

Publication type:

Article

Can we understand the different coordinations and structures of closed-shell metal cation-water clusters?

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 10, p. 1013, doi. 10.1002/jcc.10063

By:

Derepas, A.-L.;
Soudan, J.-M.;
Brenner, V.;
Dognon, J.-P.;
Millié, Ph.

Publication type:

Article

Ab initio study on the photochemical behavior of styrene.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 10, p. 950, doi. 10.1002/jcc.10078

By:

Amatatsu, Yoshiaki

Publication type:

Article

Parameterization of OPLS-AA force field for the conformational analysis of macrocyclic polyketides.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 10, p. 977, doi. 10.1002/jcc.10051

By:

Kahn, Kalju;
Bruice, Thomas C.

Publication type:

Article

Exact Gaussian expansions of Slater-type atomic orbitals.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 10, p. 1007, doi. 10.1002/jcc.10090

By:

Gomes, André Severo Pereira;
Custodio, Rogério

Publication type:

Article

Use of exchange maximization to generate starting vectors for self-consistent field calculations on metal cluster/adsorbate systems.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 10, p. 943, doi. 10.1002/jcc.10094

By:

Buenker, R. J.;
Whitten, J. L.;
Izgorodina, E. I.;
Liebermann, H.-P.;
Kokh, D. B.

Publication type:

Article

Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C<sub>3</sub>H<sub>7</sub>X where X = F, Cl, and Br.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 10, p. 966, doi. 10.1002/jcc.10047

By:

Helal, Mustafa R.;
Yousef, Yaser A.;
Afaneh, Akef T.

Publication type:

Article

Intruder state avoidance multireference Møller-Plesset perturbation theory.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 10, p. 957, doi. 10.1002/jcc.10098

By:

Witek, Henryk A.;
Choe, Yoong-Kee;
Finley, James P.;
Hirao, Kimihiko

Publication type:

Article