Works matching IS 01928651 AND DT 1998 AND VI 19 AND IP 12
Results: 8
Low-barrier hydrogen bonds: Ab initio and DFT investigation.
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- Journal of Computational Chemistry, 1998, v. 19, n. 12, p. 1345, doi. 10.1002/(SICI)1096-987X(199809)19:12<1345::AID-JCC3>3.0.CO;2-I
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Molecular mechanics and ab initio calculations on cyclopentadienyl cations.
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- Journal of Computational Chemistry, 1998, v. 19, n. 12, p. 1402, doi. 10.1002/(SICI)1096-987X(199809)19:12<1402::AID-JCC7>3.0.CO;2-M
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Averaged electron densities for averaged conformations.
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- Journal of Computational Chemistry, 1998, v. 19, n. 12, p. 1337, doi. 10.1002/(SICI)1096-987X(199809)19:12<1337::AID-JCC2>3.0.CO;2-J
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Molecular mechanics studies of acyl halides: II. Vibrational spectra.
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- Journal of Computational Chemistry, 1998, v. 19, n. 12, p. 1387, doi. 10.1002/(SICI)1096-987X(199809)19:12<1387::AID-JCC6>3.0.CO;2-E
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Theoretical study of structure of alkali metal cyanates and isocyanates and their related ion pair S<sub>N</sub>2 reactions.
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- Journal of Computational Chemistry, 1998, v. 19, n. 12, p. 1325, doi. 10.1002/(SICI)1096-987X(199809)19:12<1325::AID-JCC1>3.0.CO;2-K
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Molecular mechanics studies of acyl halides: I. Molecular structures and conformational analysis.
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- Journal of Computational Chemistry, 1998, v. 19, n. 12, p. 1370, doi. 10.1002/(SICI)1096-987X(199809)19:12<1370::AID-JCC5>3.0.CO;2-F
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Computational study on nature of transition structure for oxygen transfer from dioxirane and carbonyloxide.
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- Journal of Computational Chemistry, 1998, v. 19, n. 12, p. 1353, doi. 10.1002/(SICI)1096-987X(199809)19:12<1353::AID-JCC4>3.0.CO;2-H
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Heats of formation of organic molecules calculated by density functional theory: II. Alkanes.
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- Journal of Computational Chemistry, 1998, v. 19, n. 12, p. 1421, doi. 10.1002/(SICI)1096-987X(199809)19:12<1421::AID-JCC8>3.0.CO;2-K
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