Works matching IS 00207608 AND DT 2004 AND VI 96 AND IP 3

Results: 13

HartreeFock calculations of electronic structure of (110)-surface of rutile TiO2: Comparison of single (2D) and periodic (3D) slab models.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 282, doi. 10.1002/qua.10764

By:

Evarestov, R. A.;
Bandura, A. V.

Publication type:

Article

Structure of the nitrosomethane molecule (CH3NO) in the ground electronic state: Testing of ab initio methods for the description of potential energy surface.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 193, doi. 10.1002/qua.10683

By:

Dolgov, Eugeniy K.;
Bataev, Vadim A.;
Godunov, Igor A.

Publication type:

Article

Mixed quantumclassic intramolecular dynamics at light transformation by molecules.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 226, doi. 10.1002/qua.10650

By:

Morozov, V. A.;
Dubina, Y. M.;
Shorygin, P. P.

Publication type:

Article

Molecular dynamics of strained retinal in various electronic states.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 219, doi. 10.1002/qua.10649

By:

Egorova, K. B.;
Shaitan, K. V.;
Ermilov, A. Y.

Publication type:

Article

Determination of the parameters of multidimension vibration Hamiltonian of CH3NH2 from quantum chemical data.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 210, doi. 10.1002/qua.10648

By:

Irgibaeva, I. S.

Publication type:

Article

Quantum chemistry application to H-bonded ferroelectrics via mean field theory involving proton correlation.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 247, doi. 10.1002/qua.10638

By:

Dolin, S. P.;
Levin, A. A.;
Mikhailova, T. Yu.;
Solin, M. V.;
Strokach, N. S.;
Kirillova, N. I.

Publication type:

Article

Modifications to the electronic structure of carbon nanotubes with symmetric and random vacancies.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 239, doi. 10.1002/qua.10629

By:

Belavin, V. V.;
Bulusheva, L. G.;
Okotrub, A. V.

Publication type:

Article

Multireference many-body perturbation theory calculations on negative ions with small electron detachment energies.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 202, doi. 10.1002/qua.10626

By:

Izmailov, Arthur;
Zaitsevskii, Andréi

Publication type:

Article

Intermolecular forces and random fields: Mutual renormalizations in classical statistical mechanics.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 234, doi. 10.1002/qua.10617

By:

Zakharov, A. Yu.

Publication type:

Article

Chemical bond modeling with the energy-driven orbital localization.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 263, doi. 10.1002/qua.10609

By:

Abarenkov, I. V.;
Antonova, I. M.

Publication type:

Article

Bound states of multipoles.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 185, doi. 10.1002/qua.10570

By:

Pupyshev, Vladimir I.;
Ermilov, Alexandr Y.

Publication type:

Article

Solvent effect on intramolecular hydrogen bonds in pushpull conjugated molecules.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 273, doi. 10.1002/qua.10569

By:

Bouchy, Alain;
Rinaldi, Daniel;
Rivail, Jean‐Louis

Publication type:

Article

Adiabatic potential analysis for some carbon-containing molecules.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 3, p. 255, doi. 10.1002/qua.10546

By:

Abarenkov, I. V.;
Smelkov, K. V.

Publication type:

Article

Works matching IS 00207608 AND DT 2004 AND VI 96 AND IP 3

HartreeFock calculations of electronic structure of (110)-surface of rutile TiO<sub>2</sub>: Comparison of single (2D) and periodic (3D) slab models.

Structure of the nitrosomethane molecule (CH<sub>3</sub>NO) in the ground electronic state: Testing of ab initio methods for the description of potential energy surface.

Mixed quantumclassic intramolecular dynamics at light transformation by molecules.

Molecular dynamics of strained retinal in various electronic states.

Determination of the parameters of multidimension vibration Hamiltonian of CH<sub>3</sub>NH<sub>2</sub> from quantum chemical data.

Quantum chemistry application to H-bonded ferroelectrics via mean field theory involving proton correlation.

Modifications to the electronic structure of carbon nanotubes with symmetric and random vacancies.

Multireference many-body perturbation theory calculations on negative ions with small electron detachment energies.

Intermolecular forces and random fields: Mutual renormalizations in classical statistical mechanics.

Chemical bond modeling with the energy-driven orbital localization.

Bound states of multipoles.

Solvent effect on intramolecular hydrogen bonds in pushpull conjugated molecules.

Adiabatic potential analysis for some carbon-containing molecules.