Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 3

Results: 28

Theoretical study of nonlinear optical properties of oxocarbon derivatives.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 489, doi. 10.1002/qua.22088

By:

Junqueira, G. M. A.;
Faria, M. S.;
Da Silva, A. M.;
Dos Santos, H. F.

Publication type:

Article

Range and strength of intermolecular forces for van der Waals complexes of the type H2Xn-Rg, with X = O, S and n = 1,2.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 777, doi. 10.1002/qua.22127

By:

Barreto, Patrícia R. P.;
Palazzetti, F.;
Grossi, G.;
Lombardi, A.;
Maciel, G. S.;
Vilela, A. F. A.

Publication type:

Article

Influence of oxygen vibrational excitation on HS + O2 reactive collisions.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 549, doi. 10.1002/qua.22135

By:

Garrido, Juan de Dios;
Nascimento, Marco Antonio Chaer;
Ballester, Maikel Yusat

Publication type:

Article

Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 624, doi. 10.1002/qua.22180

By:

Improta, Roberto;
Lami, Alessandro;
Barone, Vincenzo;
Santoro, Fabrizio

Publication type:

Article

Whittaker–Hill equation, Ince polynomials, and molecular torsional modes.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 716, doi. 10.1002/qua.22255

By:

Roncaratti, Luiz F.;
Aquilanti, Vincenzo

Publication type:

Article

Can molecular quantum descriptors predict the butene selectivity in nickel(II) catalyzed ethylene dimerization? A QSPR study.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 540, doi. 10.1002/qua.22037

By:

Tognetti, Vincent;
Fayet, Guillaume;
Adamo, Carlo

Publication type:

Article

Electronic spectrum of 2-pyridone+: Ab initio and time-dependent density functional calculations.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 498, doi. 10.1002/qua.22038

By:

Hammoutène, D.;
Hochlaf, M.;
Ciofini, I.;
Adamo, C.

Publication type:

Article

Cluster nature of the solvent features of single-wall carbon nanohorns.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 563, doi. 10.1002/qua.22054

By:

Torrens, Francisco;
Castellano, Gloria

Publication type:

Article

Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 513, doi. 10.1002/qua.22072

By:

Dumont, Élise;
Loos, Pierre‐François;
Laurent, Adèle D.;
Assfeld, Xavier

Publication type:

Article

Explicit solvation effects on the conventional resonance model for protonated imine, carbonyl, and thiocarbonyl compounds.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 571, doi. 10.1002/qua.22095

By:

Braïda, Benoît;
Hiberty, Philippe C.

Publication type:

Article

Computational study of the molecular mechanisms of caffeine action: Caffeine complexes with adenosine receptors.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 681, doi. 10.1002/qua.22106

By:

Poltev, V. I.;
Rodríguez, E.;
Grokhlina, T. I.;
Deriabina, A.;
Gonzalez, E.

Publication type:

Article

Time-independent and time-dependent methods for the calculation of the vibrational spectra: H2CN as example.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 578, doi. 10.1002/qua.22107

By:

Carbonniere, Philippe;
Pouchan, Claude

Publication type:

Article

Exact computation and asymptotic approximations of 6j symbols: Illustration of their semiclassical limits.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 731, doi. 10.1002/qua.22117

By:

Ragni, Mirco;
Bitencourt, Ana Carla Peixoto;
Da S. Ferreira, Cristiane;
Aquilanti, Vincenzo;
Anderson, Roger W.;
Littlejohn, Robert G.

Publication type:

Article

Nuclear quantum effects on the He2H+ complex with the nuclear molecular orbital approach.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 689, doi. 10.1002/qua.22118

By:

González, Sergio A.;
Reyes, Andrés

Publication type:

Article

CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 558, doi. 10.1002/qua.22119

By:

Barone, Giampaolo;
Duca, Dario;
Ferrante, Francesco;
La Manna, Gianfranco

Publication type:

Article

A theoretical study of the rotational structure of the ε(0,0) band of NO.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 505, doi. 10.1002/qua.22121

By:

Velasco, A. M.;
Lavín, C.;
Martin, I.;
Vega, M. V.;
Pitarch‐Ruiz, J.;
Sánchez‐Marín, J.

Publication type:

Article

Three approximations to the nonlocal and energy-dependent correlation potential in electron propagator theory.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 706, doi. 10.1002/qua.22131

By:

Flores‐Moreno, R.;
Melin, J.;
Dolgounitcheva, O.;
Zakrzewski, V. G.;
Ortiz, J. V.

Publication type:

Article

Benchmark calculations for molecules in the gas phase: State-of-the-art coupled-cluster computations.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 637, doi. 10.1002/qua.22132

By:

Puzzarini, Cristina;
Barone, Vincenzo

Publication type:

Article

NMR spin–spin coupling constants and hyperconjugative interactions.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 532, doi. 10.1002/qua.22136

By:

Contreras, R. H.;
Suardíaz, R.;
Pérez, C.;
Crespo‐Otero, R.;
San Fabián, J.;
de la Vega, J. M. García

Publication type:

Article

On the nature of copper–hydrogen bonding: AIM and NBO analysis of CuHn (1 ≤ n ≤ 6) complexes.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 524, doi. 10.1002/qua.22164

By:

Uribe, Emilbus A.;
Daza, Martha C.;
Villaveces, José L.;
Delgado, Silvia A.

Publication type:

Article

Selectivity in radical alkylation of substituted pyrroles.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 697, doi. 10.1002/qua.22178

By:

Iuga, Cristina;
Uribe, Simón Olguín;
Miranda, Luis D.;
Vivier‐Bunge, Annik

Publication type:

Article

Methodologies to analyze surface bonding properties using parametric and density functional methods.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 743, doi. 10.1002/qua.22183

By:

Ruette, Fernando;
Sánchez, Morella;
Castellano, Olga;
Soscún, Humberto

Publication type:

Article

Is Cu involved in prion oligopeptide stability? Experiments and numerical simulations.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 656, doi. 10.1002/qua.22184

By:

Minicozzi, V.;
Morante, S.

Publication type:

Article

Dependence of the wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 765, doi. 10.1002/qua.22207

By:

Alagona, Giuliano;
Ghio, Caterina

Publication type:

Article

An improvement of quantum parametric methods by using SGSA parameterization technique and new elementary parametric functionals.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 755, doi. 10.1002/qua.22247

By:

Sánchez, M.;
Oldenhof, M.;
Freitez, J. A.;
Mundim, K. C.;
Ruette, F.

Publication type:

Article

A computational study of the carboxylic acid of phloroglucinol in vacuo and in water solution.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 595, doi. 10.1002/qua.22262

By:

Mammino, Liliana;
Kabanda, Mwadham M.

Publication type:

Article

Multiple minima hypersurfaces studies of aluminosilicate hydration.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 586, doi. 10.1002/qua.22292

By:

Pérez‐Badell, Yoana;
Montero, Luis A.

Publication type:

Article

Preface: Papers collected on the occasion of the 34th Congress of Chemists of Latin Expression (XXXIV CHITEL).

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 487, doi. 10.1002/qua.22370

By:

Russo, Nino;
Aquilanti, Vincenzo

Publication type:

Article

Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 3

Theoretical study of nonlinear optical properties of oxocarbon derivatives.

Range and strength of intermolecular forces for van der Waals complexes of the type H<sub>2</sub>X<sub>n</sub>-Rg, with X = O, S and n = 1,2.

Influence of oxygen vibrational excitation on HS + O<sub>2</sub> reactive collisions.

Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution.

Whittaker–Hill equation, Ince polynomials, and molecular torsional modes.

Can molecular quantum descriptors predict the butene selectivity in nickel(II) catalyzed ethylene dimerization? A QSPR study.

Electronic spectrum of 2-pyridone<sup>+</sup>: Ab initio and time-dependent density functional calculations.

Cluster nature of the solvent features of single-wall carbon nanohorns.

Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds.

Explicit solvation effects on the conventional resonance model for protonated imine, carbonyl, and thiocarbonyl compounds.

Computational study of the molecular mechanisms of caffeine action: Caffeine complexes with adenosine receptors.

Time-independent and time-dependent methods for the calculation of the vibrational spectra: H<sub>2</sub>CN as example.

Exact computation and asymptotic approximations of 6j symbols: Illustration of their semiclassical limits.

Nuclear quantum effects on the He<sub>2</sub>H<sup>+</sup> complex with the nuclear molecular orbital approach.

CASSCF/CASPT2 analysis of the fragmentation of H<sub>2</sub> on a Pd<sub>4</sub> cluster.

A theoretical study of the rotational structure of the ε(0,0) band of NO.

Three approximations to the nonlocal and energy-dependent correlation potential in electron propagator theory.

Benchmark calculations for molecules in the gas phase: State-of-the-art coupled-cluster computations.

NMR spin–spin coupling constants and hyperconjugative interactions.

On the nature of copper–hydrogen bonding: AIM and NBO analysis of CuH<sub>n</sub> (1 ≤ n ≤ 6) complexes.

Selectivity in radical alkylation of substituted pyrroles.

Methodologies to analyze surface bonding properties using parametric and density functional methods.

Is Cu involved in prion oligopeptide stability? Experiments and numerical simulations.

Dependence of the wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide.

An improvement of quantum parametric methods by using SGSA parameterization technique and new elementary parametric functionals.

A computational study of the carboxylic acid of phloroglucinol in vacuo and in water solution.

Multiple minima hypersurfaces studies of aluminosilicate hydration.

Preface: Papers collected on the occasion of the 34th Congress of Chemists of Latin Expression (XXXIV CHITEL).