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.

Published in:

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

By:

Teppen, Brian J.;
Yu, Ching-Hsing;
Miller, David M.;
Schäfer, Lothar

Publication type:

Article

Approach to regiochemistry using local softness in 1,3-dipolar cycloadditions.

Published in:

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

By:

Chandra, Asit K.;
Tho Nguyen, Minh

Publication type:

Article

Editor's preface.

Published in:

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

By:

von R. Schleyer, Paul

Publication type:

Article

Effect of nonproximate atomic substitution on excited state intramolecular proton transfer.

Published in:

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

By:

Čuma, Martin;
Thompson, Clifton;
Scheiner, Steve

Publication type:

Article

Symmetry groups for unit cells in solids.

Published in:

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

By:

Stewart, James J. P.

Publication type:

Article

C3(SINGLE BOND) Mα Bond contribution to polarizability tensor and 3 J(C1 Mα) NMR coupling constant in 1- X-3- M-bicyclo[1.1.1]pentanes.

Published in:

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

By:

Giribet, C. G.;
de Azúa, M. C. Ruiz;
Gómez, S. B.;
Botek, E. L.;
Contreras, R. H.;
Adcock, W.;
Della, E. W.;
Krstic, A. R.;
Lochert, I. J.

Publication type:

Article

Recent advances in the structural determination of endohedral metallofullerenes.

Published in:

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

By:

Nagase, Shigeru;
Kobayashi, Kaoru;
Akasaka, Takeshi

Publication type:

Article

A portrait of the chemist: The Lou Allinger story.

Published in:

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

By:

Bowen, J. Philip

Publication type:

Article

Organometallic chemistry of fullerenes: η2- and η5-(π)complexes.

Published in:

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

By:

Haddon, R. C.

Publication type:

Article

Thermal isomerizations of vinylcyclopropanes to cyclopentenes.

Published in:

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

By:

Baldwin, John E.

Publication type:

Article

Bowl-shaped hydrocarbons related to C60.

Published in:

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

By:

Schulman, Jerome M.;
Disch, Raymond L.

Publication type:

Article

Theoretical investigation of unimolecular decomposition channels of furan4.

Published in:

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

By:

Liu, Ruifeng;
Zhou, Xuefeng;
Zhai, Lei

Publication type:

Article

Protonation enthalpies in fluorosulfonic acid using ab initio self-consistent reaction field theory.

Published in:

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

By:

Harris, Nathan J.;
Ohwada, Tomohiko;
Lammertsma, Koop

Publication type:

Article

Molecular structures and conformations: Experiment and theory.

Published in:

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

By:

Oberhammer, Heinz

Publication type:

Article

Evaluation of density functional theory in the bond rupture of octane.

Published in:

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

By:

Goldstein, E.;
Haught, M.;
Tang, Y.

Publication type:

Article

Structure and stability of B+13 clusters.

Published in:

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

By:

Gu, Feng Long;
Yang, Xiaomei;
Tang, Au-Chin;
Jiao, Haijun;
von R. Schleyer, Paul

Publication type:

Article

Evaluation of reactivity for nitroxide radical trapping by correlation analysis using steric substituent parameter (Ω S).

Published in:

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

By:

Iwao, Keiji;
Sakakibara, Kazuhisa;
Hirota, Minoru

Publication type:

Article

Theoretical investigations of NMR chemical shifts and reactivities of oxovanadium(v) compounds.

Published in:

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

By:

Bühl, Michael;
Hamprecht, Fred A.

Publication type:

Article

Works matching IS 01928651 AND DT 1998 AND VI 19 AND IP 2

Molecular dynamics simulations of sorption of organic compounds at the clay mineral/aqueous solution interface.

Approach to regiochemistry using local softness in 1,3-dipolar cycloadditions.

Editor's preface.

Effect of nonproximate atomic substitution on excited state intramolecular proton transfer.

Symmetry groups for unit cells in solids.

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.

Recent advances in the structural determination of endohedral metallofullerenes.

A portrait of the chemist: The Lou Allinger story.

Organometallic chemistry of fullerenes: η<sup>2</sup>- and η<sup>5</sup>-(π)complexes.

Thermal isomerizations of vinylcyclopropanes to cyclopentenes.

Bowl-shaped hydrocarbons related to C<sub>60</sub>.

Theoretical investigation of unimolecular decomposition channels of furan4.

Protonation enthalpies in fluorosulfonic acid using ab initio self-consistent reaction field theory.

Molecular structures and conformations: Experiment and theory.

Evaluation of density functional theory in the bond rupture of octane.

Structure and stability of B<sup>+</sup><sub>13</sub> clusters.

Evaluation of reactivity for nitroxide radical trapping by correlation analysis using steric substituent parameter (Ω<sub> S</sub>).

Theoretical investigations of NMR chemical shifts and reactivities of oxovanadium(v) compounds.