Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 13

Results: 33

Preface: Proceedings of the XIII Brazilian Symposium of Theoretical Chemistry.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2551, doi. 10.1002/qua.21142

By:

Canuto, Sylvio;
Arnóbio Da Gama, Alfredo

Publication type:

Article

Theoretical study of cooperative effects in the homo- and heteromeric hydrogen bond chains (HCN)n&bond;HF with n = 1, 2, and 3.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2714, doi. 10.1002/qua.21132

By:

Araújo, Regiane C. M. U.;
Soares, Verneck M.;
Oliveira, Boaz G.;
Lopes, Kelson C.;
Ventura, Elizete;
Do Monte, Silmar A.;
Santana, Otávio L.;
Carvalho, Antônio B.;
Ramos, Mozart N.

Publication type:

Article

Theoretical conformational study of poly(trans-1, 2-di(2-thienyl) ethylene): Effects on the electronic structure and optical properties.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2723, doi. 10.1002/qua.21131

By:

Marçal, Nei;
Laks, Bernardo;
Santos, Ricardo Paupitz Barbosa Dos

Publication type:

Article

Application of the equivalent-core calculation to the Cl in core level on condensed SiCl4.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2747, doi. 10.1002/qua.21101

By:

Mota, G. V. S.;
Costa, F. L. P.

Publication type:

Article

Electronic structure study of the reaction C2H<STACK>4+</STACK> → C2H<STACK>2+</STACK> + H2.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2763, doi. 10.1002/qua.21093

By:

Costa, Fabio

Publication type:

Article

Solvent effects on the relative stability of radicals derived from artemisinin: DFT study using the PCM/COSMO approach.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2804, doi. 10.1002/qua.21089

By:

De Araujo, M. T.;
De M. Carneiro, J. W.;
Taranto, A. G.

Publication type:

Article

Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2811, doi. 10.1002/qua.21084

By:

Rusu, Victor H.;
Ramos, Mozart N.;
Da Silva, João Bosco P.

Publication type:

Article

Conformational and vibrational study of di-n-butyl and di-sec-butylphosphonates by MM/QM method.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2633, doi. 10.1002/qua.21081

By:

Carauta, Alexandre N. M.;
De M. Carneiro, José Walkimar;
Soto, Claudio A. Téllez

Publication type:

Article

GSA algorithm applied to electronic structure II: UHF-GSA method.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2700, doi. 10.1002/qua.21080

By:

Dias De Andrade, Micael;
Nascimento, Marco;
Mundim, Kleber;
Malbouisson, Luiz

Publication type:

Article

Quark–boson molecular orbital calculations.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2578, doi. 10.1002/qua.21078

By:

Pavão, Antonio C.;
Ferreira, Joacy V.

Publication type:

Article

Theoretical and experimental study of aparisthman: A natural product with anti-ulcer activity.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2706, doi. 10.1002/qua.21031

By:

Brasil, D. S. B.;
Moreira, R. Y. O.;
Müller, A. H.;
Alves, C. N.

Publication type:

Article

Adapted relativistic prolapse-free Gaussian basis sets for closed shell atoms up to nobelium and to be used with the uniform sphere nucleus model.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2790, doi. 10.1002/qua.21076

By:

De Macedo, Luiz Guilherme M.;
Haiduke, Roberto L. A.;
Comar, Moacyr;
Da Silva, Albérico B. F.

Publication type:

Article

DFT calculation of core-electron binding energies of pyrimidine and purine bases.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2581, doi. 10.1002/qua.20993

By:

Takahata, Yuji;
Okamoto, Andre K.;
Chong, Delano P.

Publication type:

Article

One-electron properties using a CI method based on multiple Hartree–Fock solutions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2772, doi. 10.1002/qua.21035

By:

Malbouisson, L. A. C.;
Martins, M. G. R.;
Makiuchi, N.

Publication type:

Article

MRCI study of the photoelectron spectrum of GeC and GeSi and their GeC+ and GeSi+ ions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2677, doi. 10.1002/qua.21069

By:

Ueno, Leonardo T.;
Marim, L. R.;
Dal Pino Jr., A.;
Machado, Francisco B. C.

Publication type:

Article

Excitation of the a1Πg and B3Πg electronic states of the nitrogen molecule by electron impact.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2664, doi. 10.1002/qua.20996

By:

Da Costa, R. F.;
Lima, M. A. P.

Publication type:

Article

Molecular dynamics simulations of a set of isoniazid derivatives bound to InhA, the enoyl-acp reductase from M. tuberculosis.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2689, doi. 10.1002/qua.21055

By:

Pasqualoto, Kerly F. M.;
Ferreira, Márcia M. C.;
Santos‐Filho, Osvaldo A.;
Hopfinger, Anton J.

Publication type:

Article

Macromolecular properties from light-scattering experimental data using linear inverse problem theory.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2731, doi. 10.1002/qua.21036

By:

Virtuoso, Luciano S.;
Sebastião, Rita C. O.;
Braga, João P.;
Da Silva, Luis H. M.

Publication type:

Article

Comparative analysis of ArnCl2 (2 ≤ n ≤ 30) clusters taking into account molecular relaxation effects.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2752, doi. 10.1002/qua.20995

By:

Ferreira, G. G.;
Borges, E.;
Braga, J. P.;
Belchior, J. C.

Publication type:

Article

Calculation of proton affinity using the CR-CCSD[T]/ECP method.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2658, doi. 10.1002/qua.21028

By:

Morgon, Nelson H.

Publication type:

Article

Fitting potential energy surface of reactive systems via genetic algorithm.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2650, doi. 10.1002/qua.21019

By:

Ferreira Da Cunha, Wiliam;
Roncaratti, Luiz Fernando;
Gargano, Ricardo;
E Silva, Geraldo Magela

Publication type:

Article

New approach using the relativistic Hamilton–Jacobi equation to evaluate the correct energy levels for the hydrogen atom.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2779, doi. 10.1002/qua.21004

By:

Nascimento, D. L.;
Fonseca, A. L. A.

Publication type:

Article

Determination of electronic energy levels for the heteromolecular ions HeH2+, LiH3+, and BeH4+ from the Hamilton–Jacobi equation.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2587, doi. 10.1002/qua.21015

By:

Campos, J. A.;
Nascimento, D. L.;
Cavalcante, D. T.;
Fonseca, A. L. A.;
Nunes, A. O. C.

Publication type:

Article

Polaron stability under collision with different defects in conjugated polymers.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2603, doi. 10.1002/qua.21012

By:

Lima, Matheus Paes;
e Silva, Geraldo Magela

Publication type:

Article

Investigation of the Nile Red spectra by semi-empirical calculations and spectrophotometric measurements.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2624, doi. 10.1002/qua.21008

By:

Dias, Lauro C.;
Custodio, Rogério;
Pessine, Francisco B. T.

Publication type:

Article

Coriolis coupling on the rotational and vibrational energy transfer in H2O+ Ar collisions: Classical trajectories simulation.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2643, doi. 10.1002/qua.21010

By:

Borges, E.;
Ferreira, G. G.;
Braga, J. P.;
Belchior, J. C.

Publication type:

Article

Density functional theory study of metabolic derivatives of the oxidation of paracetamol.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2617, doi. 10.1002/qua.20992

By:

Alves, C. N.;
Borges, R. S.;
Da Silva, A. B. F.

Publication type:

Article

Equation-of-motion coupled-cluster study of Jahn–Teller effect in X2E CF3O• and CF3S•.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2609, doi. 10.1002/qua.20986

By:

Marenich, Aleksandr V.;
Boggs, James E.

Publication type:

Article

Effects of impurities on polaron dynamics in conjugated polymers: Effective potentials.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2597, doi. 10.1002/qua.20960

By:

Lima, Matheus Paes;
E Silva, Geraldo Magela

Publication type:

Article

First principles study of 1,2-dichlorobenzene adsorption on metallic carbon nanotubes.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2558, doi. 10.1002/qua.20962

By:

Fagan, Solange B.;
Girão, E. C.;
Filho, J. Mendes;
Filho, A. G. Souza

Publication type:

Article

Theoretical electronic spectra of 2-aminopurine in vapor and in water.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2564, doi. 10.1002/qua.20967

By:

Borin, Antonio Carlos;
Serrano‐Andrés, Luis;
Ludwig, Valdemir;
Coutinho, Kaline;
Canuto, Sylvio

Publication type:

Article

Photoionization of C2F4 in the VUV region.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2552, doi. 10.1002/qua.20954

By:

Dos Santos, A. S.;
Brescansin, L. M.;
Lee, M.‐T.;
Machado, L. E.

Publication type:

Article

One-electron approach to describe charge and orbital order in Mn2OBO3.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2737, doi. 10.1002/qua.21032

By:

Matos, M.;
Oliveira, R. B.

Publication type:

Article

Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 13

Preface: Proceedings of the XIII Brazilian Symposium of Theoretical Chemistry.

Theoretical study of cooperative effects in the homo- and heteromeric hydrogen bond chains (HCN)<sub>n</sub>&bond;HF with n = 1, 2, and 3.

Theoretical conformational study of poly(trans-1, 2-di(2-thienyl) ethylene): Effects on the electronic structure and optical properties.

Application of the equivalent-core calculation to the Cl in core level on condensed SiCl<sub>4</sub>.

Electronic structure study of the reaction C<sub>2</sub>H<STACK><sub>4</sub><sup>+</sup></STACK> → C<sub>2</sub>H<STACK><sub>2</sub><sup>+</sup></STACK> + H<sub>2</sub>.

Solvent effects on the relative stability of radicals derived from artemisinin: DFT study using the PCM/COSMO approach.

Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study.

Conformational and vibrational study of di-n-butyl and di-sec-butylphosphonates by MM/QM method.

GSA algorithm applied to electronic structure II: UHF-GSA method.

Quark–boson molecular orbital calculations.

Theoretical and experimental study of aparisthman: A natural product with anti-ulcer activity.

Adapted relativistic prolapse-free Gaussian basis sets for closed shell atoms up to nobelium and to be used with the uniform sphere nucleus model.

DFT calculation of core-electron binding energies of pyrimidine and purine bases.

One-electron properties using a CI method based on multiple Hartree–Fock solutions.

MRCI study of the photoelectron spectrum of GeC and GeSi and their GeC<sup>+</sup> and GeSi<sup>+</sup> ions.

Excitation of the a<sup>1</sup>Π<sub>g</sub> and B<sup>3</sup>Π<sub>g</sub> electronic states of the nitrogen molecule by electron impact.

Molecular dynamics simulations of a set of isoniazid derivatives bound to InhA, the enoyl-acp reductase from M. tuberculosis.

Macromolecular properties from light-scattering experimental data using linear inverse problem theory.

Comparative analysis of Ar<sub>n</sub>Cl<sub>2</sub> (2 ≤ n ≤ 30) clusters taking into account molecular relaxation effects.

Calculation of proton affinity using the CR-CCSD[T]/ECP method.

Fitting potential energy surface of reactive systems via genetic algorithm.

New approach using the relativistic Hamilton–Jacobi equation to evaluate the correct energy levels for the hydrogen atom.

Determination of electronic energy levels for the heteromolecular ions HeH<sup>2+</sup>, LiH<sup>3+</sup>, and BeH<sup>4+</sup> from the Hamilton–Jacobi equation.

Polaron stability under collision with different defects in conjugated polymers.

Investigation of the Nile Red spectra by semi-empirical calculations and spectrophotometric measurements.

Coriolis coupling on the rotational and vibrational energy transfer in H<sub>2</sub>O+ Ar collisions: Classical trajectories simulation.

Density functional theory study of metabolic derivatives of the oxidation of paracetamol.

Equation-of-motion coupled-cluster study of Jahn–Teller effect in X<sup>2</sup>E CF<sub>3</sub>O<sup>•</sup> and CF<sub>3</sub>S<sup>•</sup>.

Effects of impurities on polaron dynamics in conjugated polymers: Effective potentials.

First principles study of 1,2-dichlorobenzene adsorption on metallic carbon nanotubes.

Theoretical electronic spectra of 2-aminopurine in vapor and in water.

Photoionization of C<sub>2</sub>F<sub>4</sub> in the VUV region.

One-electron approach to describe charge and orbital order in Mn<sub>2</sub>OBO<sub>3</sub>.