Works matching IS 01928651 AND DT 1998 AND VI 19 AND IP 2
Results: 18
Molecular dynamics simulations of sorption of organic compounds at the clay mineral/aqueous solution interface.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 144, doi. 10.1002/(SICI)1096-987X(19980130)19:2<144::AID-JCC7>3.0.CO;2-U
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Approach to regiochemistry using local softness in 1,3-dipolar cycloadditions.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 195, doi. 10.1002/(SICI)1096-987X(19980130)19:2<195::AID-JCC12>3.0.CO;2-H
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Recent advances in the structural determination of endohedral metallofullerenes.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 232, doi. 10.1002/(SICI)1096-987X(19980130)19:2<232::AID-JCC16>3.0.CO;2-J
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A portrait of the chemist: The Lou Allinger story.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. vii, doi. 10.1002/(SICI)1096-987X(19980130)19:2<VII::AID-JCC2>3.0.CO;2-G
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Organometallic chemistry of fullerenes: η<sup>2</sup>- and η<sup>5</sup>-(π)complexes.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 139, doi. 10.1002/(SICI)1096-987X(19980130)19:2<139::AID-JCC6>3.0.CO;2-V
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Bowl-shaped hydrocarbons related to C<sub>60</sub>.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 189, doi. 10.1002/(SICI)1096-987X(19980130)19:2<189::AID-JCC11>3.0.CO;2-D
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Thermal isomerizations of vinylcyclopropanes to cyclopentenes.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 222, doi. 10.1002/(SICI)1096-987X(19980130)19:2<222::AID-JCC15>3.0.CO;2-J
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Editor's preface.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. v, doi. 10.1002/(SICI)1096-987X(19980130)19:2<V::AID-JCC1>3.0.CO;2-Y
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Effect of nonproximate atomic substitution on excited state intramolecular proton transfer.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 129, doi. 10.1002/(SICI)1096-987X(19980130)19:2<129::AID-JCC5>3.0.CO;2-W
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Symmetry groups for unit cells in solids.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 168, doi. 10.1002/(SICI)1096-987X(19980130)19:2<168::AID-JCC9>3.0.CO;2-S
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C<sub>3</sub>(SINGLE BOND) M<sub>α</sub> Bond contribution to polarizability tensor and <sup>3</sup> J(C<sub>1</sub> M<sub>α</sub>) NMR coupling constant in 1- X-3- M-bicyclo[1.1.1]pentanes.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 181, doi. 10.1002/(SICI)1096-987X(19980130)19:2<181::AID-JCC10>3.0.CO;2-L
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Evaluation of reactivity for nitroxide radical trapping by correlation analysis using steric substituent parameter (Ω<sub> S</sub>).
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 215, doi. 10.1002/(SICI)1096-987X(19980130)19:2<215::AID-JCC14>3.0.CO;2-G
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Protonation enthalpies in fluorosulfonic acid using ab initio self-consistent reaction field theory.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 250, doi. 10.1002/(SICI)1096-987X(19980130)19:2<250::AID-JCC18>3.0.CO;2-L
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Molecular structures and conformations: Experiment and theory.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 123, doi. 10.1002/(SICI)1096-987X(19980130)19:2<123::AID-JCC4>3.0.CO;2-W
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Evaluation of density functional theory in the bond rupture of octane.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 154, doi. 10.1002/(SICI)1096-987X(19980130)19:2<154::AID-JCC8>3.0.CO;2-T
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Structure and stability of B<sup>+</sup><sub>13</sub> clusters.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 203, doi. 10.1002/(SICI)1096-987X(19980130)19:2<203::AID-JCC13>3.0.CO;2-I
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Theoretical investigation of unimolecular decomposition channels of furan4.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 240, doi. 10.1002/(SICI)1096-987X(19980130)19:2<240::AID-JCC17>3.0.CO;2-L
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Theoretical investigations of NMR chemical shifts and reactivities of oxovanadium(v) compounds.
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- Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 113, doi. 10.1002/(SICI)1096-987X(19980130)19:2<113::AID-JCC3>3.0.CO;2-X
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