Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 13

Results: 10

Relation of the force constant of a bond to the electric field at a nucleus.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 13, p. 1664, doi. 10.1002/(SICI)1096-987X(199710)18:13<1664::AID-JCC8>3.0.CO;2-P

By:

McDowell, Sean A. C.

Publication type:

Article

Numerical solution of the Poisson-Boltzmann equation using tetrahedral finite-element meshes.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 13, p. 1591, doi. 10.1002/(SICI)1096-987X(199710)18:13<1591::AID-JCC3>3.0.CO;2-M

By:

Cortis, Christian M.;
Friesner, Richard A.

Publication type:

Article

Potential of mean force calculation of solute molecules in water by a modified solvent-accessible surface method.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 13, p. 1656, doi. 10.1002/(SICI)1096-987X(199710)18:13<1656::AID-JCC7>3.0.CO;2-Q

By:

Fukunishi, Yoshifumi;
Suzuki, Makoto

Publication type:

Article

An automatic three-dimensional finite element mesh generation system for the Poisson-Boltzmann equation.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 13, p. 1570, doi. 10.1002/(SICI)1096-987X(199710)18:13<1570::AID-JCC2>3.0.CO;2-O

By:

Cortis, Christian M.;
Friesner, Richard A.

Publication type:

Article

Conformational analysis of model compounds of vitamin D by theoretical calculations.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 13, p. 1647, doi. 10.1002/(SICI)1096-987X(199710)18:13<1647::AID-JCC6>3.0.CO;2-R

By:

Martínez-Núñez, Emilio;
Vázquez, Saulo A.;
Mosquera, Ricardo A.

Publication type:

Article

A universal Gaussian basis set for atoms cerium through lawrencium generated with the generator coordinate Hartree-Fock method.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 13, p. 1565, doi. 10.1002/(SICI)1096-987X(199710)18:13<1565::AID-JCC1>3.0.CO;2-P

By:

Jorge, F. E.;
De Castro, E. V. R.;
Da Silva, A. B. F.

Publication type:

Article

Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: II. Electrostatic potentials inside the molecular van der Waals envelope.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 13, p. 1682, doi. 10.1002/(SICI)1096-987X(199710)18:13<1682::AID-JCC10>3.0.CO;2-K

By:

Marynick, Dennis S.

Publication type:

Article

Advancing beyond the atom-centered model in additive and nonadditive molecular mechanics.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 13, p. 1632, doi. 10.1002/(SICI)1096-987X(199710)18:13<1632::AID-JCC5>3.0.CO;2-S

By:

Dixon, Richard W.;
Kollman, Peter A.

Publication type:

Article

MCSCF study of singlet oxygen addition to ethenol-a model of photooxidation reactions of unsaturated and aromatic compounds bearing hydroxy groups.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 13, p. 1668, doi. 10.1002/(SICI)1096-987X(199710)18:13<1668::AID-JCC9>3.0.CO;2-P

By:

Liwo, Adam;
Dyl, Dariusz;
Jeziorek, Danuta;
Nowacka, Małgorzata;
Ossowski, Tadeusz;
Woźnicki, Wiesław

Publication type:

Article

A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 13, p. 1609, doi. 10.1002/(SICI)1096-987X(199710)18:13<1609::AID-JCC4>3.0.CO;2-V

By:

Nguyen, D. T.;
Scheiner, A. C.;
Andzelm, J. W.;
Sirois, S.;
Salahub, D. R.;
Hagler, A. T.

Publication type:

Article