Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 13

Results: 40

Quantum Monte Carlo and genetic algorithm study of the potential energy surface of the H<STACK>+5</STACK> molecule.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2318, doi. 10.1002/qua.21599

By:

e Silva, Geraldo M.;
Gargano, Ricardo;
da Silva, Washington B.;
Roncaratti, Luiz F.;
Acioli, Paulo H.

Publication type:

Article

Inductive and resonance effects based on core-electron binding energy shift.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2326, doi. 10.1002/qua.21605

By:

Takahata, Yuji

Publication type:

Article

A comparative study on low-energy elastic electron-NHx (x = 1,2,3) collisions.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2312, doi. 10.1002/qua.21607

By:

Brescansin, L. M.;
Lee, M.‐T.;
Machado, L. E.

Publication type:

Article

Inner-shell photoabsorption spectroscopy of push–pull nitroanilines—Theoretical and experimental studies at N 1s region.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2340, doi. 10.1002/qua.21618

By:

Guerra, Antonio C. O.;
Ferreira, Glaucio B.;
Machado, Sérgio P.;
Turci, Cássia C.

Publication type:

Article

Quantum reactive study of a potential energy surface obtained via genetic algorithm.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2306, doi. 10.1002/qua.21619

By:

Salviano, Lucas R.;
Silva, Geraldo M. E;
Martins, João B. L.;
Gargano, Ricardo

Publication type:

Article

Structures and energies of ArnH2O (n = 1–26) clusters using a nonrigid potential surface: A molecular dynamics simulation.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2523, doi. 10.1002/qua.21631

By:

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

Publication type:

Article

Application of CCSD(T)/(ECP + GCM) for studying gas-phase electron and proton affinities.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2454, doi. 10.1002/qua.21632

By:

Morgon, Nelson H.

Publication type:

Article

Insertion and carbonylation reactions of styrene promoted by [HRh(CO)x- (PMe3)3-x] (x = 1, 2) compounds: A theoretical investigation.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2358, doi. 10.1002/qua.21637

By:

Dias, Roberta P.;
Rocha, Willian R.

Publication type:

Article

Chain length effects on nonlinear excitation transitions in trans-polyacetylene.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2507, doi. 10.1002/qua.21649

By:

de Oliveira Neto, Pedro Henrique;
da Cunha, Wiliam Ferreira;
Gargano, Ricardo;
e Silva, Geraldo Magela

Publication type:

Article

Combined 13C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2408, doi. 10.1002/qua.21699

By:

de Lazaro, Sergio;
Campos, Francinete Ramos;
Rodrigues‐Fo, Edson;
Barison, Andersson;
Daolio, Cristina;
Ferreira, Antonio G.;
Polo, Victor;
Longo, Elson;
Andrés, Juan

Publication type:

Article

Dynamics of photoexcitations with interchain coupling in conjugated polymers.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2442, doi. 10.1002/qua.21650

By:

de Oliveira Neto, Pedro Henrique;
da Cunha, Wiliam Ferreira;
Gargano, Ricardo;
e Silva, Geraldo Magela

Publication type:

Article

Potential energy function from differential cross-section data: An inverse quantum scattering theory approach.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2623, doi. 10.1002/qua.21701

By:

Lemes, N. H. T.;
Borges, E.;
Sousa, R. V.;
Braga, J. P.

Publication type:

Article

DFT study for the reactions of H atoms with CH3OH and C2H5OH.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2476, doi. 10.1002/qua.21657

By:

Carvalho, Edson F. V.;
Barauna, Alessandra N.;
Machado, Francisco B. C.;
Roberto‐Neto, Orlando

Publication type:

Article

Atomic basis sets optimization using the generalized simulated annealing approach: New basis sets for the first row elements.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2486, doi. 10.1002/qua.21666

By:

De Andrade, M. D.;
Nascimento, M. A. C.;
Mundim, K. C.;
Sobrinho, A. M. C.;
Malbouisson, L. A. C.

Publication type:

Article

Study of the structure-activity relationship for theoretical molecular descriptors using density functional theory and chemometric methods in cannabinoid metabolites.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2530, doi. 10.1002/qua.21696

By:

e Silva, Tânia B.;
Pereira, Mariano A.;
Malta, Valéria S.;
Bento, Edson S.;
San‐Miguel, Miguel A.;
Ziolli, Roberta L.;
Martins, João B. L.;
Sih, Andre;
Taft, Carlton A.

Publication type:

Article

Molecular modeling of the inhibition of enzyme PLA2 from snake venom by dipyrone and 1-phenyl-3-methyl-5-pyrazolone.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2576, doi. 10.1002/qua.21656

By:

Da Silva, S. L.;
Comar, M.;
Oliveira, K. M. T.;
Chaar, J. S.;
Bezerra, E. R. M.;
Calgarotto, A. K.;
Baldasso, P. A.;
Veber, C. L.;
Villar, J. A. F. P.;
Oliveira, A. R. M.;
Marangoni, S.

Publication type:

Article

Time-dependent DFT-PCM investigation of the photophysics of ESIPT-exhibiting benzazole dyes.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2334, doi. 10.1002/qua.21700

By:

Iglesias, Rodrigo Sebastian;
Campo, Leandra Franciscato;
Rodembusch, Fabiano Severo;
Stefani, Valter

Publication type:

Article

Effects of wave function modifications on calculated H—C and C&tbond;C stretching frequencies.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2374, doi. 10.1002/qua.21658

By:

Lopes, Kelson C.;
Fragoso, Wallace D.;
Ramos, Mozart N.;
Pereira, Arquimedes M.;
Araújo, Regiane C. M. U.

Publication type:

Article

Koopmans' approximation applied in atoms and diatomic molecules using the diffusion quantum Monte Carlo method.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2459, doi. 10.1002/qua.21667

By:

Delfino Angelotti, Wagner Fernando;
Streit, Lívia;
Luiz Da Fonseca, André;
Custodio, Rogério

Publication type:

Article

Conformations and charge distributions of diazocyclopropanes.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2615, doi. 10.1002/qua.21671

By:

Borges, Itamar

Publication type:

Article

Molecular one-electron properties using the multireference Hartree–Fock CI method.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2595, doi. 10.1002/qua.21672

By:

Sobrinho, A. M. C.;
Nascimento, M. A. C.;
de Andrade, M. D.;
Malbouisson, L. A. C.

Publication type:

Article

Crystal structure and theoretical study of IR and 1H and 13C NMR spectra of cordatin, a natural product with antiulcerogenic activity.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2564, doi. 10.1002/qua.21673

By:

Brasil, Davi S. B.;
Alves, Cláudio N.;
Guilhon, Giselle M. S. P.;
Muller, Adolfo H.;
de S. Secco, Ricardo;
Peris, Gabriel;
Llusar, Rosa

Publication type:

Article

Solvation of 5-fluorouracil in supercritical CO2.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2557, doi. 10.1002/qua.21676

By:

Furlan, Ana C.;
Skaf, Munir S.

Publication type:

Article

Computational study of the solvation of protoporphyrin IX and its Fe2+ complex.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2603, doi. 10.1002/qua.21695

By:

Guizado, Teobaldo Cuya;
da Rocha Pita, Samuel;
Wanderley Louro, Sonia R.;
Geraldo Pascutti, Pedro

Publication type:

Article

Empirical analysis of the Lieb–Oxford bound in ions and molecules.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2428, doi. 10.1002/qua.21677

By:

Odashima, Mariana M.;
Capelle, K.

Publication type:

Article

Molecular properties calculations using the q-integral method.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2540, doi. 10.1002/qua.21706

By:

de Oliveira, Heibbe C. B.;
Esteves, Cristiano S.;
Gargano, Ricardo;
Chaer Do Nascimento, Marco A.;
Malbouisson, Luiz A. C.;
Mundim, Kleber C.

Publication type:

Article

DFT/PCM investigation of the Mn(II) chemical speciation in aqueous solution.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2467, doi. 10.1002/qua.21707

By:

de Abreu, Heitor Avelino;
Guimarães, Luciana;
Duarte, Hélio Anderson

Publication type:

Article

Studies of molecular docking between fibroblast growth factor and heparin using generalized simulated annealing.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2608, doi. 10.1002/qua.21731

By:

da Rocha Pita, Samuel Silva;
Fernandes, Tácio Vinício Amorim;
Caffarena, Ernesto Raul;
Pascutti, Pedro Geraldo

Publication type:

Article

Theoretical evidence of the Ni(III) participation in the chlorophenol oxidation on tetrasulphonated nickel phthalocyanine.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2586, doi. 10.1002/qua.21732

By:

Cárdenas‐Jirón, Gloria I.;
Berríos, Cristhian

Publication type:

Article

Electronic structure of CuXy (X = B, C, N, O, F; y = 0, +1, -1).

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2512, doi. 10.1002/qua.21733

By:

Ferrão, Luiz Fernando A.;
Roberto‐Neto, Orlando;
Machado, Francisco B. C.

Publication type:

Article

Rovibrational energies and spectroscopic constants of the H<STACK>2+</STACK> system in the electronic states 1Sσ, 7iσ, 5fπ, 5gπ, 6iπ, and 6iφ.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2398, doi. 10.1002/qua.21735

By:

Kiametis, Alessandra S.;
Vieira, Fábio M.;
Fonseca, A. L. A.;
e Silva, Geraldo M.;
Gargano, Ricardo

Publication type:

Article

Convergence of the generalized simulated annealing method with independent parameters for the acceptance probability, visitation distribution, and temperature functions.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2392, doi. 10.1002/qua.21736

By:

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

Publication type:

Article

Distribution of neutral prilocaine in a phospholipid bilayer: Insights from molecular dynamics simulations.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2386, doi. 10.1002/qua.21767

By:

Pickholz, Mónica;
Fernandes Fraceto, Leonardo;
de Paula, Eneida

Publication type:

Article

Searching the global minimum of a peptide/bilayer potential energy surface by fast heating and cooling cycles of simulated annealing.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2403, doi. 10.1002/qua.21775

By:

Fuzo, C. A.;
Castro, J. R. M.;
Degrève, L.

Publication type:

Article

Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2433, doi. 10.1002/qua.21784

By:

Morbec, J. M.;
Capelle, K.

Publication type:

Article

Temperature effects on polaron stability in polyacetylene.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2448, doi. 10.1002/qua.21798

By:

da Cunha, Wiliam Ferreira;
de Oliveira Neto, Pedro Henrique;
Gargano, Ricardo;
Magela e Silva, Geraldo

Publication type:

Article

Torsional profile of 2,2,2-trifluoroethanol: A theoretical analysis with basis set extrapolation.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2550, doi. 10.1002/qua.21804

By:

de Amorim, Mauro B.

Publication type:

Article

The electronic and optical properties of oligo(trans-1,2-di(2-thienyl)-1,3-butadiene): A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2499, doi. 10.1002/qua.21816

By:

Marçal, Nei;
Laks, Bernardo

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2305, doi. 10.1002/qua.21831

By:

Canuto, Sylvio;
Bielchowsky, Carlos E.

Publication type:

Article

Electrostatic properties of small molecules by means of atomic multipoles from the quantum theory of atoms in molecules.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2417, doi. 10.1002/qua.21766

By:

Rodrigues, Eduardo F. F.;
de Sá, Eduardo L.;
Haiduke, Roberto L. A.

Publication type:

Article