Works matching IS 01928651 AND DT 1998 AND VI 19 AND IP 6

Results: 8

Natural resonance theory: I. General formalism.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 6, p. 593, doi. 10.1002/(SICI)1096-987X(19980430)19:6<593::AID-JCC3>3.0.CO;2-M

By:

Glendening, E. D.;
Weinhold, F.

Publication type:

Article

Full configuration interaction algorithm on a massively parallel architecture: Direct-list implementation.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 6, p. 658, doi. 10.1002/(SICI)1096-987X(19980430)19:6<658::AID-JCC7>3.0.CO;2-Q

By:

Rossi, Elda;
Bendazzoli, Gian Luigi;
Evangelisti, Stefano

Publication type:

Article

Quantum chemical studies on structures and spectra of 2,5-distyrylpyrazine (DSP) laser dye.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 6, p. 585, doi. 10.1002/(SICI)1096-987X(19980430)19:6<585::AID-JCC2>3.0.CO;2-N

By:

El-Nahas, Ahmed M.;
Hammam, Essam;
Ebeid, El-Zeiny M.

Publication type:

Article

Stochastic molecular optimization using generalized simulated annealing.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 6, p. 647, doi. 10.1002/(SICI)1096-987X(19980430)19:6<647::AID-JCC6>3.0.CO;2-R

By:

Moret, M. A.;
Pascutti, P. G.;
Bisch, P. M.;
Mundim, K. C.

Publication type:

Article

Comparative study of BSSE correction methods at DFT and MP2 levels of theory.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 6, p. 575, doi. 10.1002/(SICI)1096-987X(19980430)19:6<575::AID-JCC1>3.0.CO;2-O

By:

Paizs, Béla;
Suhai, Sándor

Publication type:

Article

Natural resonance theory: III. Chemical applications.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 6, p. 628, doi. 10.1002/(SICI)1096-987X(19980430)19:6<628::AID-JCC5>3.0.CO;2-T

By:

Glendening, E. D.;
Badenhoop, J. K.;
Weinhold, F.

Publication type:

Article

Natural resonance theory: II. Natural bond order and valency.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 6, p. 610, doi. 10.1002/(SICI)1096-987X(19980430)19:6<610::AID-JCC4>3.0.CO;2-U

By:

Glendening, E. D.;
Weinhold, F.

Publication type:

Article

Interactions between chlorinated dioxins and a positively charged molecular probe: New molecular interaction potential.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 6, p. 673, doi. 10.1002/(SICI)1096-987X(19980430)19:6<673::AID-JCC8>3.0.CO;2-O

By:

Rabinowitz, James R.;
Little, Stephen B.;
Gifford, Eric M.

Publication type:

Article