Works matching IS 00207608 AND DT 1999 AND VI 74 AND IP 6

Results: 15

A theory of special points in two-dimensional solid-state calculations.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 601, doi. 10.1002/(SICI)1097-461X(1999)74:6<601::AID-QUA1>3.0.CO;2-1

By:

Hall, G. G.;
Rees, D.

Publication type:

Article

Corrections to the Born-Oppenheimer approximation as applied to a system made up of hydrogen and antihydrogen.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 645, doi. 10.1002/(SICI)1097-461X(1999)74:6<645::AID-QUA5>3.0.CO;2-A

By:

Armour, E. A. G.;
Zeman, V.

Publication type:

Article

Dipole moment surfaces and spectroscopic calculations.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 681, doi. 10.1002/(SICI)1097-461X(1999)74:6<681::AID-QUA9>3.0.CO;2-6

By:

Sutcliffe, Brian T.

Publication type:

Article

Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 709, doi. 10.1002/(SICI)1097-461X(1999)74:6<709::AID-QUA11>3.0.CO;2-A

By:

Akhmatskaya, Elena V.;
Cooper, Matthew D.;
Burton, Neil A.;
Masters, Andrew J.;
Hillier, Ian H.

Publication type:

Article

Kinetic stability of C78 fullerene isomers as revealed by the bond resonance energy method.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 753, doi. 10.1002/(SICI)1097-461X(1999)74:6<753::AID-QUA15>3.0.CO;2-Q

By:

Aihara, Jun-Ichi;
Sakurai, Atsushi

Publication type:

Article

Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. V.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 633, doi. 10.1002/(SICI)1097-461X(1999)74:6<633::AID-QUA4>3.0.CO;2-K

By:

Arimoto, Shigeru;
Fukui, Kenichi;
Zizler, Peter;
Taylor, Keith F.;
Mezey, Paul G.

Publication type:

Article

Application of the regional density functional theory: The chemical potential inequality in the HeH+ System.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 669, doi. 10.1002/(SICI)1097-461X(1999)74:6<669::AID-QUA8>3.0.CO;2-O

By:

Tachibana, Akitomo;
Nakamura, Koichi;
Sakata, Ken;
Morisaki, Takatoshi

Publication type:

Article

Broken-symmetry orbitals for the quasidiabatic electronic states of polymers.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 745, doi. 10.1002/(SICI)1097-461X(1999)74:6<745::AID-QUA14>3.0.CO;2-U

By:

Nobutoki, Hideharu

Publication type:

Article

On the Hall rule in the theory of benzenoid hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 627, doi. 10.1002/(SICI)1097-461X(1999)74:6<627::AID-QUA3>3.0.CO;2-C

By:

Gutman, Ivan

Publication type:

Article

CSF-based multireference coupled-pair approximation. IV. Revision of coupling term and application to Rydberg-valence avoided crossing in lowest two 1Σ+ excited states of FH molecule and lowest two 3Π g states of F2 molecule

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 661, doi. 10.1002/(SICI)1097-461X(1999)74:6<661::AID-QUA7>3.0.CO;2-E

By:

Tanaka, Kiyoshi;
Ghosh, Tapas K.;
Sakai, Takeo

Publication type:

Article

Quantum theory in organic chemistry: Electronic structure and chemical reactivity of (π-allyl)palladium complexes.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 735, doi. 10.1002/(SICI)1097-461X(1999)74:6<735::AID-QUA13>3.0.CO;2-#

By:

Fujimoto, Hiroshi;
Suzuki, Tomohiro

Publication type:

Article

D-wave condensate and essential phenomenological description of some properties of high Tc cuprate superconductors.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 617, doi. 10.1002/(SICI)1097-461X(1999)74:6<617::AID-QUA2>3.0.CO;2-G

By:

Dunne, Lawrence J.;
Brändas, Erkki J.;
Murrell, John N.

Publication type:

Article

Characteristics of numerical realization via stochastic partial differential equation: An application to density matrix calculation.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 653, doi. 10.1002/(SICI)1097-461X(1999)74:6<653::AID-QUA6>3.0.CO;2-C

By:

Saito, Yoshihiro;
Nagaoka, Masataka

Publication type:

Article

Analysis of π-electronic structures of small alternant hydrocarbons to infinitely large polymeric strips: The aufbau principle and end-group effects.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 721, doi. 10.1002/(SICI)1097-461X(1999)74:6<721::AID-QUA12>3.0.CO;2-9

By:

Dias, Jerry Ray

Publication type:

Article

Ab initio through space/bond interaction analysis on the stereoelectronic effect by modifying the exponents of the basis set.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 6, p. 761, doi. 10.1002/(SICI)1097-461X(1999)74:6<761::AID-QUA16>3.0.CO;2-M

By:

Imamura, Akira;
Sugiyama, Hiroyuki;
Orimoto, Yuuichi;
Aoki, Yuriko

Publication type:

Article

Works matching IS 00207608 AND DT 1999 AND VI 74 AND IP 6

A theory of special points in two-dimensional solid-state calculations.

Corrections to the Born-Oppenheimer approximation as applied to a system made up of hydrogen and antihydrogen.

Dipole moment surfaces and spectroscopic calculations.

Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential.

Kinetic stability of C<sub>78</sub> fullerene isomers as revealed by the bond resonance energy method.

Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. V.

Application of the regional density functional theory: The chemical potential inequality in the HeH<sup>+</sup> System.

Broken-symmetry orbitals for the quasidiabatic electronic states of polymers.

On the Hall rule in the theory of benzenoid hydrocarbons.

CSF-based multireference coupled-pair approximation. IV. Revision of coupling term and application to Rydberg-valence avoided crossing in lowest two <sup>1</sup>Σ<sup>+</sup> excited states of FH molecule and lowest two <sup>3</sup>Π<sub> g</sub> states of F<sub>2</sub> molecule

Quantum theory in organic chemistry: Electronic structure and chemical reactivity of (π-allyl)palladium complexes.

D-wave condensate and essential phenomenological description of some properties of high T<sub>c</sub> cuprate superconductors.

Characteristics of numerical realization via stochastic partial differential equation: An application to density matrix calculation.

Analysis of π-electronic structures of small alternant hydrocarbons to infinitely large polymeric strips: The aufbau principle and end-group effects.

Ab initio through space/bond interaction analysis on the stereoelectronic effect by modifying the exponents of the basis set.