Works matching IS 01928651 AND DT 1998 AND VI 19 AND IP 8

Results: 15

Influence of calculation level and effect of methylation on axial/equatorial equilibria in piperidines.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 961, doi. 10.1002/(SICI)1096-987X(199806)19:8<961::AID-JCC14>3.0.CO;2-A

By:

Carballeira, Luis;
Pérez-Juste, Ignacio

Publication type:

Article

Adapted Gaussian basis sets for atoms Cs to Lr based on the generator coordinate Hartree-Fock method.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 858, doi. 10.1002/(SICI)1096-987X(199806)19:8<858::AID-JCC5>3.0.CO;2-O

By:

Jorge, F. E.;
Librelon, P. R.;
Neto, A. Canal

Publication type:

Article

Computational study of methane activation by mercury(II) complexes.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 902, doi. 10.1002/(SICI)1096-987X(199806)19:8<902::AID-JCC9>3.0.CO;2-T

By:

Cundari, Thomas R.;
Yoshikawa, Akihiko

Publication type:

Article

An investigation of the quantum chemical description of the ethylenic double bond in reactions: II. Insertion of ethylene into a titanium-carbon bond.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 947, doi. 10.1002/(SICI)1096-987X(199806)19:8<947::AID-JCC13>3.0.CO;2-4

By:

Jensen, Vidar R.;
Børve, Knut J.

Publication type:

Article

H ··· H model potential for exchange-repulsion energy of methane dimer.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 847, doi. 10.1002/(SICI)1096-987X(199806)19:8<847::AID-JCC4>3.0.CO;2-P

By:

Fraschini, Elena;
Stone, Anthony J.

Publication type:

Article

Multi-multigrid solution of modified Poisson-Boltzmann equation for arbitrarily shaped molecules.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 893, doi. 10.1002/(SICI)1096-987X(199806)19:8<893::AID-JCC8>3.0.CO;2-K

By:

Tomac, Sebastian;
Gräslund, Astrid

Publication type:

Article

Consistent valence force-field parameterization of bond lengths and angles with quantum chemical ab initio methods applied to some heterocyclic dopamine D<sub>3</sub>-receptor agonists.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 935, doi. 10.1002/(SICI)1096-987X(199806)19:8<935::AID-JCC12>3.0.CO;2-6

By:

Gaedt, Katrin;
Höltje, Hans-Dieter

Publication type:

Article

Correction of cavity-induced errors in polarization charges of continuum solvation models.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 833, doi. 10.1002/(SICI)1096-987X(199806)19:8<833::AID-JCC3>3.0.CO;2-Q

By:

Cossi, Maurizio;
Mennucci, Benedetta;
Pitarch, Jesus;
Tomasi, Jacopo

Publication type:

Article

Photoelectron spectra, penning ionization electron spectra, and character of canonical molecular orbitals.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 882, doi. 10.1002/(SICI)1096-987X(199806)19:8<882::AID-JCC7>3.0.CO;2-L

By:

Chen, Erh-Hao;
Chang, Tse-Chiang

Publication type:

Article

Rapid algorithm for computing the electron repulsion integral over higher order Gaussian-type orbitals: Accompanying coordinate expansion method.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 923, doi. 10.1002/(SICI)1096-987X(199806)19:8<923::AID-JCC11>3.0.CO;2-8

By:

Ishida, Kazuhiro

Publication type:

Article

Molecular dynamics and free energy perturbation study of hydride-ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 977, doi. 10.1002/(SICI)1096-987X(199806)19:8<977::AID-JCC15>3.0.CO;2-4

By:

Cummins, Peter L.;
Gready, Jill E.

Publication type:

Article

Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 866, doi. 10.1002/(SICI)1096-987X(199806)19:8<866::AID-JCC6>3.0.CO;2-N

By:

Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

Rearrangement of azirine intermediates to nitriles: Theoretical study of cleavage of 3,4-dihydro-1a H-azirine[2,3- c]pyrrol-2-one to cyanoketene-formaldimine complex.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 912, doi. 10.1002/(SICI)1096-987X(199806)19:8<912::AID-JCC10>3.0.CO;2-9

By:

Calvo-Losada, Saturnino;
Quirante, José Joaquín;
Suárez, Dimas;
Sordo, Tomás Luis

Publication type:

Article

Energetics of mechanism of OH-propene reaction at low pressures in inert atmosphere.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 811, doi. 10.1002/(SICI)1096-987X(199806)19:8<811::AID-JCC1>3.0.CO;2-S

By:

Alvarez-Idaboy, J. Raúl;
Díaz-Acosta, Irina;
Vivier-Bunge, Annik

Publication type:

Article

van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 820, doi. 10.1002/(SICI)1096-987X(199806)19:8<820::AID-JCC2>3.0.CO;2-R

By:

Varnek, Alexandre;
Helissen, Severine;
Wipff, Georges;
Collet, André

Publication type:

Article