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.
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- 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
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Adapted Gaussian basis sets for atoms Cs to Lr based on the generator coordinate Hartree-Fock method.
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- 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
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Photoelectron spectra, penning ionization electron spectra, and character of canonical molecular orbitals.
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- 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
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Computational study of methane activation by mercury(II) complexes.
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- 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
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H ··· H model potential for exchange-repulsion energy of methane dimer.
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- 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
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Multi-multigrid solution of modified Poisson-Boltzmann equation for arbitrarily shaped molecules.
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- 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
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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.
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- 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
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Correction of cavity-induced errors in polarization charges of continuum solvation models.
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- 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
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An investigation of the quantum chemical description of the ethylenic double bond in reactions: II. Insertion of ethylene into a titanium-carbon bond.
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- 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
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Rapid algorithm for computing the electron repulsion integral over higher order Gaussian-type orbitals: Accompanying coordinate expansion method.
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- 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
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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.
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- 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
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Molecular dynamics and free energy perturbation study of hydride-ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model.
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- 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
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Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations.
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- 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
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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.
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- 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
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Energetics of mechanism of OH-propene reaction at low pressures in inert atmosphere.
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- 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
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