Works matching IS 00207608 AND DT 1998 AND VI 66 AND IP 1

Results: 11

Comparative theoretical study of transition structures, barrier heights, and reaction energies for the intramolecular tautomerization in acetaldehyde/vinyl alcohol and acetaldimine/vinylamine systems.

Published in:

International Journal of Quantum Chemistry, 1998, v. 66, n. 1, p. 9, doi. 10.1002/(SICI)1097-461X(1998)66:1<9::AID-QUA2>3.0.CO;2-Z

By:

Andrés, J.;
Domingo, L. R.;
Picher, M. T.;
Safont, V. S.

Publication type:

Article

Ab initio Hartree-Fock crystal orbital studies on charge-transfer complexes: Different crystal modifications of the same compounds.

Published in:

International Journal of Quantum Chemistry, 1998, v. 66, n. 1, p. 69, doi. 10.1002/(SICI)1097-461X(1998)66:1<69::AID-QUA6>3.0.CO;2-Y

By:

Starikov, E. B.

Publication type:

Article

The effects of pseudomagnetic fields in molecular spectra and scattering.

Published in:

International Journal of Quantum Chemistry, 1998, v. 66, n. 1, p. 111, doi. 10.1002/(SICI)1097-461X(1998)66:1<111::AID-QUA11>3.0.CO;2-C

By:

Kendrick, Brian

Publication type:

Article

Construction and applications of symmetrized valence bond wave functions.

Published in:

International Journal of Quantum Chemistry, 1998, v. 66, n. 1, p. 1, doi. 10.1002/(SICI)1097-461X(1998)66:1<1::AID-QUA1>3.0.CO;2-Z

By:

Cao, Zexing;
Wu, Wei;
Zhang, Qianer

Publication type:

Article

A comparative three-dimensional Hartree-Fock crystal orbital study of double-stack organic charge-transfer (semi)conductors: TTF-TCNQ, TTF-DCNQI, and TTF-2,5-Me2-DCNQI.

Published in:

International Journal of Quantum Chemistry, 1998, v. 66, n. 1, p. 47, doi. 10.1002/(SICI)1097-461X(1998)66:1<47::AID-QUA5>3.0.CO;2-#

By:

Starikov, E. B.

Publication type:

Article

The conscious mind: In search of a fundamental theory.

Published in:

International Journal of Quantum Chemistry, 1998, v. 66, n. 1, p. 107, doi. 10.1002/(SICI)1097-461X(1998)66:1<107::AID-QUA9>3.0.CO;2-Z

By:

Gregory, Frederick

Publication type:

Article

The physics of atoms and quanta: Introduction to experiments and theory; Molecular physics and elements of quantum chemistry: Introduction to experiments and theory.

Published in:

International Journal of Quantum Chemistry, 1998, v. 66, n. 1, p. 109, doi. 10.1002/(SICI)1097-461X(1998)66:1<109::AID-QUA10>3.0.CO;2-4

By:

Brändas, Erkki J.

Publication type:

Article

Calculation of magnetic properties of HF, H2O, NH3, and CH4 molecules using a longitudinal gauge for the vector potential.

Published in:

International Journal of Quantum Chemistry, 1998, v. 66, n. 1, p. 31, doi. 10.1002/(SICI)1097-461X(1998)66:1<31::AID-QUA4>3.0.CO;2-0

By:

Ferraro, M. B.;
Caputo, M. C.;
Béccar Varela, M. P.;
Lazzeretti, P.

Publication type:

Article

Polyhedral shapes of functional group distributions in biomolecules and related similarity measures.

Published in:

International Journal of Quantum Chemistry, 1998, v. 66, n. 1, p. 99, doi. 10.1002/(SICI)1097-461X(1998)66:1<99::AID-QUA8>3.0.CO;2-V

By:

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

Publication type:

Article

Upper- and lower-bound Hylleraas-CI calculations for the nonrelativistic Po states of the 4He isotope.

Published in:

International Journal of Quantum Chemistry, 1998, v. 66, n. 1, p. 25, doi. 10.1002/(SICI)1097-461X(1998)66:1<25::AID-QUA3>3.0.CO;2-1

By:

Hilger, Ralf;
Merckens, Hans-Peter;
Lüchow, Arne;
Kleindienst, Heinz

Publication type:

Article

Kramers' unrestricted Hartree-Fock and second-order Møller-Plesset perturbation methods using relativistic effective core potentials with spin-orbit operators: Test calculations for HI and CH3I.

Published in:

International Journal of Quantum Chemistry, 1998, v. 66, n. 1, p. 91, doi. 10.1002/(SICI)1097-461X(1998)66:1<91::AID-QUA7>3.0.CO;2-V

By:

Kim, Yong Suk;
Lee, Sang Yeon;
Oh, Won Seok;
Park, Bo Hyun;
Han, Young Kyu;
Park, Su Jin;
Lee, Yoon Sup

Publication type:

Article

Works matching IS 00207608 AND DT 1998 AND VI 66 AND IP 1

Comparative theoretical study of transition structures, barrier heights, and reaction energies for the intramolecular tautomerization in acetaldehyde/vinyl alcohol and acetaldimine/vinylamine systems.

Ab initio Hartree-Fock crystal orbital studies on charge-transfer complexes: Different crystal modifications of the same compounds.

The effects of pseudomagnetic fields in molecular spectra and scattering.

Construction and applications of symmetrized valence bond wave functions.

A comparative three-dimensional Hartree-Fock crystal orbital study of double-stack organic charge-transfer (semi)conductors: TTF-TCNQ, TTF-DCNQI, and TTF-2,5-Me<sub>2</sub>-DCNQI.

The conscious mind: In search of a fundamental theory.

The physics of atoms and quanta: Introduction to experiments and theory; Molecular physics and elements of quantum chemistry: Introduction to experiments and theory.

Calculation of magnetic properties of HF, H<sub>2</sub>O, NH<sub>3</sub>, and CH<sub>4</sub> molecules using a longitudinal gauge for the vector potential.

Polyhedral shapes of functional group distributions in biomolecules and related similarity measures.

Upper- and lower-bound Hylleraas-CI calculations for the nonrelativistic P<sup>o</sup> states of the <sup>4</sup>He isotope.

Kramers' unrestricted Hartree-Fock and second-order Møller-Plesset perturbation methods using relativistic effective core potentials with spin-orbit operators: Test calculations for HI and CH<sub>3</sub>I.