Works matching IS 01928651 AND DT 1996 AND VI 17 AND IP 1

Results: 11

Performance analysis of the double-iterated Kalman filter for molecular structure estimation.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 1, p. 74, doi. 10.1002/(SICI)1096-987X(19960115)17:1<74::AID-JCC7>3.0.CO;2-Y

By:

Delfini, D.;
Nicolini, C.;
Carrara, E. A.

Publication type:

Article

A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 1, p. 19, doi. 10.1002/(SICI)1096-987X(19960115)17:1<19::AID-JCC2>3.0.CO;2-3

By:

Tuñón, I.;
Martins-Costa, M. T. C.;
Millot, C.;
Ruiz-López, M. F.;
Rivail, J. L.

Publication type:

Article

Analytical first derivatives of molecular surfaces with respect to nuclear coordinates.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 1, p. 57, doi. 10.1002/(SICI)1096-987X(19960115)17:1<57::AID-JCC6>3.0.CO;2-#

By:

Cossi, Maurizio;
Mennucci, Benedetta;
Cammi, Roberto

Publication type:

Article

Toward high-performance computational chemistry: II. A scalable self-consistent field program.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 1, p. 124, doi. 10.1002/(SICI)1096-987X(19960115)17:1<124::AID-JCC10>3.0.CO;2-N

By:

Harrison, Robert J.;
Guest, Martyn F.;
Kendall, Rick A.;
Bernholdt, David E.;
Wong, Adrian T.;
Stave, Mark;
Anchell, James L.;
Hess, Anthony C.;
Littlefield, Rik J.;
Fann, George L.;
Nieplocha, Jaroslaw;
Thomas, Greg S.;
Elwood, David;
Tilson, Jeffrey L.;
Shepard, Ron L.;
Wagner, Albert F.;
Foster, Ian T.;
Lusk, Ewing;
Stevens, Rick

Publication type:

Article

Potential derived charges using a geodesic point selection scheme.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 1, p. 1, doi. 10.1002/(SICI)1096-987X(19960115)17:1<1::AID-JCC1>3.0.CO;2-V

By:

Spackman, Mark A.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1996, v. 17, n. 1, p. fmi, doi. 10.1002/jcc.540170101
Publication type:: Article

Using redundant internal coordinates to optimize equilibrium geometries and transition states.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 1, p. 49, doi. 10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0

By:

Peng, Chunyang;
Ayala, Philippe Y.;
Schlegel, H. Bernhard;
Frisch, Michael J.

Publication type:

Article

Toward high-performance computational chemistry: I. Scalable Fock matrix construction algorithms.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 1, p. 109, doi. 10.1002/(SICI)1096-987X(19960115)17:1<109::AID-JCC9>3.0.CO;2-V

By:

Foster, Ian T.;
Tilson, Jeffrey L.;
Wagner, Albert F.;
Shepard, Ron L.;
Harrison, Robert J.;
Kendall, Rick A.;
Littlefield, Rik J.

Publication type:

Article

Relative stability of the 3A2, 1A2, and 1A1 states of phenylnitrene: A difference-dedicated configuration interaction calculation.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 1, p. 42, doi. 10.1002/(SICI)1096-987X(19960115)17:1<42::AID-JCC4>3.0.CO;2-0

By:

Castell, O.;
García, V. M.;
Bo, C.;
Caballol, R.

Publication type:

Article

Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 1, p. 87, doi. 10.1002/(SICI)1096-987X(19960115)17:1<87::AID-JCC8>3.0.CO;2-X

By:

Bakowies, Dirk;
Thiel, Walter

Publication type:

Article

Superacidity of neutral Brönsted acids in gas phase.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 1, p. 30, doi. 10.1002/(SICI)1096-987X(19960115)17:1<30::AID-JCC3>3.0.CO;2-1

By:

Burk, Peeter;
Koppel, Ilmar A.;
Koppel, Ivar;
Yagupolskii, Lev M.;
Taft, Robert W.

Publication type:

Article