Works matching IS 00207608 AND DT 2003 AND VI 95 AND IP 2

Results: 19

Shear viscosity calculated by perturbation theory and molecular dynamics for dense fluids.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 79, doi. 10.1002/qua.10762

By:

Da Costa Silva, Fabrício;
Coelho, Luiz A. F.;
Tavares, Frederico W.;
Cardoso, Márcio J. E. M.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 63, doi. 10.1002/qua.10695
Publication type:: Article

Preface: XI Brazilian Symposium on Theoretical Chemistry, 1821 November 2001, Hotel Glória, Caxambu, Minas Gerais, Brazil.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 61, doi. 10.1002/qua.10694

By:

Smeyers, Yves G.;
De Almeida, Wagner B.

Publication type:

Article

Investigation of the quality of standard sulfur basis sets for molecules using a new generator coordinate method approach: Application to 2,2'-bithiophene.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 194, doi. 10.1002/qua.10672

By:

Duani, Helena;
Duarte, Hélio A.;
De Almeida, Wagner B.

Publication type:

Article

Highly accurate Gaussian basis sets for the atoms from H through Xe.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 190, doi. 10.1002/qua.10671

By:

Librelon, P. R.;
Jorge, F. E.

Publication type:

Article

Gaussian basis sets for low-lying excited states of the atoms from He to Kr.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 184, doi. 10.1002/qua.10670

By:

Neto, A. Canal;
Rodrigues, B. L.;
Jorge, F. E.;
De Castro, E. V. R.

Publication type:

Article

Density functional theory test study on the CO ···· He dimer.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 177, doi. 10.1002/qua.10669

By:

Salazar, Mary C.;
Paz, José L.;
Hernández, Antonio J.;
Manzanares, Carlos;
Ludeña, Eduardo V.

Publication type:

Article

Interaction of M—Sn (M=Ru, Rh, Pd) dimers with CH2 and CF2: A density functional study.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 164, doi. 10.1002/qua.10668

By:

Xavier, Eder Severino;
Duarte, Hélio Anderson

Publication type:

Article

Quasiclassical trajectory calculations of isotopic reactions Na + XF → NaF + X (X = D, T and Mμ) on two different potential energy surfaces.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 159, doi. 10.1002/qua.10667

By:

Vilela, Alessandra F. A.;
Gargano, Ricardo;
Mundim, Kleber C.;
Soares Neto, J. J.

Publication type:

Article

Dynamics of polarons and bipolarons with interchain coupling in conjugated polymers.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 153, doi. 10.1002/qua.10666

By:

Da Silva Pinheiro, Cleber;
E Silva, Geraldo Magela

Publication type:

Article

Quantum and classical study of vibrational states of H+2 and H+3 molecules.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 149, doi. 10.1002/qua.10665

By:

Silva, Washington B.;
Corrêa, Eberth de A.;
Acioli, Paulo H.;
Gargano, Ricardo

Publication type:

Article

Gaussian basis sets for polyatomic molecules containing first- and second-row atoms.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 144, doi. 10.1002/qua.10664

By:

Pires, José M.;
Jorge, F. E.

Publication type:

Article

Theoretical modeling of alkynes.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 137, doi. 10.1002/qua.10663

By:

Rosseto, Renato;
Vargas, Maria Domingues;
Del Nero, Jordan

Publication type:

Article

Theoretical study on the stereochemistry of intramolecular hetero DielsAlder cycloaddition reactions of azoalkenes.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 133, doi. 10.1002/qua.10662

By:

Alves, C. N.;
Romero, O. A. S.;
Da Silva, A. B. F.

Publication type:

Article

An AM1 study on the electron-donating and electron-accepting character of biomolecules.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 126, doi. 10.1002/qua.10661

By:

Honório, K. M.;
Da Silva, A. B. F.

Publication type:

Article

Determination of main structural compositions of nanoalloy clusters of CuxAuy (x + y ≤ 30) using a genetic algorithm approach.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 112, doi. 10.1002/qua.10660

By:

Lordeiro, R. A.;
Guimarães, F. F.;
Belchior, J. C.;
Johnston, R. L.

Publication type:

Article

Numerically generated DVR and generator coordinate approximation for calculating rotational energies of H+3 and H2O.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 103, doi. 10.1002/qua.10659

By:

Liu, Chao‐Ping;
Soares Neto, J. J.

Publication type:

Article

Inversion of simulated positron annihilation lifetime spectra by moving boundary subspaces.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 97, doi. 10.1002/qua.10658

By:

Viterbo, V. C.;
Neves, J. L.;
Braga, J. P.;
Monteiro, R. P. G.;
De Magalhães, W. F.

Publication type:

Article

Finite-cluster approximation for deep-level impurities in silicon carbide.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 2, p. 88, doi. 10.1002/qua.10657

By:

Souza, Sarai S.;
Matos, Maria

Publication type:

Article

Works matching IS 00207608 AND DT 2003 AND VI 95 AND IP 2

Shear viscosity calculated by perturbation theory and molecular dynamics for dense fluids.

List of participants.

Preface: XI Brazilian Symposium on Theoretical Chemistry, 1821 November 2001, Hotel Glória, Caxambu, Minas Gerais, Brazil.

Investigation of the quality of standard sulfur basis sets for molecules using a new generator coordinate method approach: Application to 2,2'-bithiophene.

Highly accurate Gaussian basis sets for the atoms from H through Xe.

Gaussian basis sets for low-lying excited states of the atoms from He to Kr.

Density functional theory test study on the CO ···· He dimer.

Interaction of M—Sn (M=Ru, Rh, Pd) dimers with CH<sub>2</sub> and CF<sub>2</sub>: A density functional study.

Quasiclassical trajectory calculations of isotopic reactions Na + XF → NaF + X (X = D, T and M<sub>μ</sub>) on two different potential energy surfaces.

Dynamics of polarons and bipolarons with interchain coupling in conjugated polymers.

Quantum and classical study of vibrational states of H<sup>+</sup><sub>2</sub> and H<sup>+</sup><sub>3</sub> molecules.

Gaussian basis sets for polyatomic molecules containing first- and second-row atoms.

Theoretical modeling of alkynes.

Theoretical study on the stereochemistry of intramolecular hetero DielsAlder cycloaddition reactions of azoalkenes.

An AM1 study on the electron-donating and electron-accepting character of biomolecules.

Determination of main structural compositions of nanoalloy clusters of Cu<sub>x</sub>Au<sub>y</sub> (x + y ≤ 30) using a genetic algorithm approach.

Numerically generated DVR and generator coordinate approximation for calculating rotational energies of H<sup>+</sup><sub>3</sub> and H<sub>2</sub>O.

Inversion of simulated positron annihilation lifetime spectra by moving boundary subspaces.

Finite-cluster approximation for deep-level impurities in silicon carbide.