Works matching IS 01928651 AND DT 1998 AND VI 19 AND IP 12

Results: 8

Averaged electron densities for averaged conformations.

Published in:

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

By:

Mezey, Paul G.

Publication type:

Article

Molecular mechanics studies of acyl halides: II. Vibrational spectra.

Published in:

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

By:

Shim, Joong-Youn;
Bowen, J. Phillip

Publication type:

Article

Low-barrier hydrogen bonds: Ab initio and DFT investigation.

Published in:

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

By:

Kumar, Ganesh A.;
Pan, Yongping;
Smallwood, C. Jay;
McAllister, Michael A.

Publication type:

Article

Molecular mechanics and ab initio calculations on cyclopentadienyl cations.

Published in:

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

By:

Reindl, Bernd;
Von R. Schleyer, Paul

Publication type:

Article

Theoretical study of structure of alkali metal cyanates and isocyanates and their related ion pair S<sub>N</sub>2 reactions.

Published in:

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

By:

Leung, Simon Shun-Wang;
Streitwieser, Andrew

Publication type:

Article

Molecular mechanics studies of acyl halides: I. Molecular structures and conformational analysis.

Published in:

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

By:

Shim, Joong-Youn;
Bowen, J. Phillip

Publication type:

Article

Computational study on nature of transition structure for oxygen transfer from dioxirane and carbonyloxide.

Published in:

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

By:

Baboul, Anwar G.;
Schlegel, H. Bernhard;
Glukhovtsev, Mikhail N.;
Bach, Robert D.

Publication type:

Article

Heats of formation of organic molecules calculated by density functional theory: II. Alkanes.

Published in:

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

By:

Labanowski, Jan;
Schmitz, Lawrence;
Chen, Kuo-Hsiang;
Allinger, Norman L.

Publication type:

Article