Works matching IS 00207608 AND DT 2005 AND VI 103 AND IP 5

Results: 35

Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 731, doi. 10.1002/qua.20527

By:

Weber, K. C.;
Honório, K. M.;
Da Silva, S. L.;
Mercadante, R.;
da Silva, A. B. F.

Publication type:

Article

Electronic and structural properties of C59Si on the monohydride Si(100) surface.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 557, doi. 10.1002/qua.20528

By:

Zanella, Ivana;
Fazzio, A.;
Da Silva, Antônio J. R.

Publication type:

Article

Carcinogenic classification of polycyclic aromatic hydrocarbons through theoretical descriptors.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 718, doi. 10.1002/qua.20529

By:

Troche, Karla S.;
Braga, Scheila F.;
Coluci, Vitor R.;
Galvão, Douglas S.

Publication type:

Article

Quantum chemical and statistical study of megazol-derived compounds with trypanocidal activity.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 738, doi. 10.1002/qua.20532

By:

Rosselli, F. P.;
Albuquerque, C. N.;
da Silva, A. B. F.

Publication type:

Article

Relative stability of radicals derived from artemisinin: A semiempirical and DFT study.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 749, doi. 10.1002/qua.20548

By:

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

Publication type:

Article

Coupled-cluster study of the equilibrium geometry and harmonic vibrational frequencies of the methyl radical.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 649, doi. 10.1002/qua.20534

By:

Roberto‐Neto, Orlando;
Chakravorty, Subhas;
Machado, Francisco B.C.

Publication type:

Article

Theoretical investigation of hydrogen bonding in lactonitrile–water complexes.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 654, doi. 10.1002/qua.20535

By:

Rivelino, Roberto;
Canuto, Sylvio

Publication type:

Article

Conformational and vibrational study of di-n-propyl and di-i-propylphosphonates by MM/QM method.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 763, doi. 10.1002/qua.20546

By:

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

Publication type:

Article

Theoretical study of kaolinite.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 550, doi. 10.1002/qua.20547

By:

Castro, Elton A. S.;
Martins, João B. L.

Publication type:

Article

Estimation of Hammett sigma constants of substituted benzenes through accurate density-functional calculation of core-electron binding energy shifts.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 509, doi. 10.1002/qua.20533

By:

Takahata, Yuji;
Chong, Delano P.

Publication type:

Article

Room temperature photoluminescence of the Li2ZnTi3O8 spinel: Experimental and theoretical study.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 580, doi. 10.1002/qua.20549

By:

Câmara, M. S. C.;
Gurgel, M. F. C.;
Lazaro, S. R.;
Boschi, T. M.;
Pizani, P. S.;
Leite, E. R.;
Beltran, A.;
Longo, E.

Publication type:

Article

Band gap engineering for poly(p-phenylene) and poly(p-phenylene vinylene) copolymers using the tight-binding approach.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 588, doi. 10.1002/qua.20551

By:

Giro, R.;
Caldas, M. J.;
Galvão, D. S.

Publication type:

Article

Preface proceedings of the XII Brazilian Symposium of Theoretical Chemistry.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 471, doi. 10.1002/qua.20552

By:

Brandas, Erkki;
Custodio, Rogério;
Canuto, Sylvio

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 472, doi. 10.1002/qua.20553
Publication type:: Article

Electronic structure analysis of two crystalline phases of Fe3O2BO3.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 562, doi. 10.1002/qua.20554

By:

Matos, Maria;
Souza, Anivaldo X.

Publication type:

Article

New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 523, doi. 10.1002/qua.20555

By:

De Macedo, L. G. M.;
Morgon, N. H.;
Haiduke, R. L. A.;
Barbosa, R. C.;
Da Silva, A. B. F.

Publication type:

Article

Theoretical investigation of optical properties in oligo(trans-1,2-di(2-thienyl) ethylene).

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 617, doi. 10.1002/qua.20556

By:

Marçal, Nei;
Laks, Bernardo

Publication type:

Article

Large first hyperpolarizabilities of substituted aniline oligomers.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 625, doi. 10.1002/qua.20557

By:

de A. Machado, A. E.;
da Gama, A. A. S.

Publication type:

Article

Quasi-classical dynamical properties and reaction rate of the Na + HF system on two different potential energy surfaces.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 695, doi. 10.1002/qua.20564

By:

Vilela, Alessandra F. A.;
Gargano, Ricardo;
Barreto, Patrícia R. P.

Publication type:

Article

Determination of ab initio absolute Raman excitation profiles using linear response theory.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 632, doi. 10.1002/qua.20565

By:

Vidal, Luciano N.;
Vazquez, Pedro A. M.

Publication type:

Article

Thermochemistry of molecules in the B/F/H/N system.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 659, doi. 10.1002/qua.20566

By:

Barreto, Patrícia R. P.;
Vilela, Alessandra F. A.;
Gargano, Ricardo

Publication type:

Article

Elastic and absorption cross sections for electron–carbon monosulfide collisions.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 703, doi. 10.1002/qua.20574

By:

Sobrinho, A. M. C.;
Lee, M.‐T.

Publication type:

Article

Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 516, doi. 10.1002/qua.20575

By:

Orestes, E.;
da Silva, A. B. F.;
Capelle, K.

Publication type:

Article

GSA algorithm applied to electronic structure: Hartree–Fock–GSA method.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 493, doi. 10.1002/qua.20580

By:

de Andrade, M. D.;
Mundim, K. C.;
Malbouisson, L. A. C.

Publication type:

Article

Theoretical study of the reactions BF3 + BX, where X = H or N.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 685, doi. 10.1002/qua.20581

By:

Barreto, Patrícia R. P.;
Vilela, Alessandra F. A.;
Gargano, Ricardo

Publication type:

Article

Theoretical and experimental luminescence quantum yields of coordination compounds of trivalent europium.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 572, doi. 10.1002/qua.20582

By:

Faustino, Wagner M.;
Junior, Severino A.;
Thompson, Larry C.;
De Sá, Gilberto F.;
Malta, Oscar L.;
Simas, Alfredo M.

Publication type:

Article

Structural phases of coupled polyacetylene chains with impurities.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 597, doi. 10.1002/qua.20583

By:

Guimarães, Paulo Henrique Alves;
Silva, Geraldo Magela E

Publication type:

Article

Quantum-controlled NOT gate made of coupled polyacetylene chains.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 543, doi. 10.1002/qua.20586

By:

Vales Guimarães, Paulo Henrique;
E Silva, Geraldo Magela

Publication type:

Article

Relativistic Gaussian basis sets obtained with a polynomial version of the generator coordinate Dirac–Fock method: Ionization energies of some closed-shell atomic systems.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 529, doi. 10.1002/qua.20587

By:

Haiduke, R. L. A.;
de Macedo, L. G. M.;
Barbosa, R. C.;
Morgon, N. H.;
da Silva, A. B. F.

Publication type:

Article

Using an interval branch-and-bound algorithm in the Hartree–Fock method.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 500, doi. 10.1002/qua.20588

By:

Lavor, Carlile C.;
Cardozo, Thiago Messias;
Chaer Nascimento, Marco Antonio

Publication type:

Article

The vibrational structure of the OH radical in solid argon: A transfer-matrix path-integral approach.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 610, doi. 10.1002/qua.20589

By:

Costa Cabral, B. J.

Publication type:

Article

Linking model Hamiltonians to ab initio and semiempirical methods in descriptions of impurities in conjugated polymers.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 537, doi. 10.1002/qua.20590

By:

Vilela, Alessandra F. Albernaz;
Gargano, Ricardo;
Silva, Geraldo Magela E

Publication type:

Article

Determination of the helium atom ground state through the Hamilton–Jacobi equation.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 505, doi. 10.1002/qua.20591

By:

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

Publication type:

Article

Dynamic interaction between polarons and torsional vibrations in conjugated polymers.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 604, doi. 10.1002/qua.20592

By:

de Brito, Alexandre Naves;
e Silva, Geraldo Magela

Publication type:

Article

Full configuration interaction pseudopotential determination of the ground-state potential energy curves of Li2 and LiH.

Published in:

International Journal of Quantum Chemistry, 2005, v. 103, n. 5, p. 711, doi. 10.1002/qua.20593

By:

Maniero, Angelo M.;
Acioli, Paulo H.

Publication type:

Article

Works matching IS 00207608 AND DT 2005 AND VI 103 AND IP 5

Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds.

Electronic and structural properties of C<sub>59</sub>Si on the monohydride Si(100) surface.

Carcinogenic classification of polycyclic aromatic hydrocarbons through theoretical descriptors.

Quantum chemical and statistical study of megazol-derived compounds with trypanocidal activity.

Relative stability of radicals derived from artemisinin: A semiempirical and DFT study.

Coupled-cluster study of the equilibrium geometry and harmonic vibrational frequencies of the methyl radical.

Theoretical investigation of hydrogen bonding in lactonitrile–water complexes.

Conformational and vibrational study of di-n-propyl and di-i-propylphosphonates by MM/QM method.

Theoretical study of kaolinite.

Estimation of Hammett sigma constants of substituted benzenes through accurate density-functional calculation of core-electron binding energy shifts.

Room temperature photoluminescence of the Li<sub>2</sub>ZnTi<sub>3</sub>O<sub>8</sub> spinel: Experimental and theoretical study.

Band gap engineering for poly(p-phenylene) and poly(p-phenylene vinylene) copolymers using the tight-binding approach.

Preface proceedings of the XII Brazilian Symposium of Theoretical Chemistry.

List of participants.

Electronic structure analysis of two crystalline phases of Fe<sub>3</sub>O<sub>2</sub>BO<sub>3</sub>.

New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method.

Theoretical investigation of optical properties in oligo(trans-1,2-di(2-thienyl) ethylene).

Large first hyperpolarizabilities of substituted aniline oligomers.

Quasi-classical dynamical properties and reaction rate of the Na + HF system on two different potential energy surfaces.

Determination of ab initio absolute Raman excitation profiles using linear response theory.

Thermochemistry of molecules in the B/F/H/N system.

Elastic and absorption cross sections for electron–carbon monosulfide collisions.

Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential.

GSA algorithm applied to electronic structure: Hartree–Fock–GSA method.

Theoretical study of the reactions BF<sub>3</sub> + BX, where X = H or N.

Theoretical and experimental luminescence quantum yields of coordination compounds of trivalent europium.

Structural phases of coupled polyacetylene chains with impurities.

Quantum-controlled NOT gate made of coupled polyacetylene chains.

Relativistic Gaussian basis sets obtained with a polynomial version of the generator coordinate Dirac–Fock method: Ionization energies of some closed-shell atomic systems.

Using an interval branch-and-bound algorithm in the Hartree–Fock method.

The vibrational structure of the OH radical in solid argon: A transfer-matrix path-integral approach.

Linking model Hamiltonians to ab initio and semiempirical methods in descriptions of impurities in conjugated polymers.

Determination of the helium atom ground state through the Hamilton–Jacobi equation.

Dynamic interaction between polarons and torsional vibrations in conjugated polymers.

Full configuration interaction pseudopotential determination of the ground-state potential energy curves of Li<sub>2</sub> and LiH.