Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 21

Results: 17

On the •OH and •OOH scavenging activity of 3-methyl-1-pyridin-2-yl-5-pyrazolone: Comparisons with its parent compound, edaravone.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3441, doi. 10.1002/qua.24046

By:

Pérez‐González, Adriana;
Galano, Annia

Publication type:

Article

Nonharmonic vibrational effects in HgClOH: An MP2 Born-Oppenheimer molecular dynamics study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3484, doi. 10.1002/qua.24123

By:

Ramírez‐Solís, Alejandro;
Maron, Laurent

Publication type:

Article

Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3461, doi. 10.1002/qua.24082

By:

Carmona‐Espíndola, Javier;
Flores‐Moreno, Roberto;
Köster, Andreas M.

Publication type:

Article

Influence of the methylation degree on the rate constants of the •OH addition to alkenes and its temperature dependence.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3479, doi. 10.1002/qua.24109

By:

Castañeda‐Arriaga, Romina;
Alvarez‐Idaboy, J. Raul

Publication type:

Article

Mechanisms and rate constants in the atmospheric oxidation of saturated esters by hydroxyl radicals: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3508, doi. 10.1002/qua.24149

By:

Cordova‐Gomez, Moises;
Iuga, Cristina;
Alvarez‐Idaboy, Juan Raúl

Publication type:

Article

The potential energy surface of CO2 from an algebraic approach.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3498, doi. 10.1002/qua.24141

By:

Sánchez‐Castellanos, M.;
Lemus, R.;
Carvajal, M.;
Pérez‐Bernal, F.

Publication type:

Article

Inside Cover, Volume 112, Issue 21.

Published in:: International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. iii, doi. 10.1002/qua.24331
Publication type:: Article

Special Issue: Mexican Theoretical Physical Chemistry Meetings.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3439, doi. 10.1002/qua.24324

By:

Álvarez‐Idaboy, J. Raúl;
Galván, Marcelo;
Vela, Alberto;
Zicovich‐Wilson, Claudio M.

Publication type:

Article

Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3543, doi. 10.1002/qua.24184

By:

Zicovich‐Wilson, Claudio M.;
Erba, Alessandro

Publication type:

Article

Tropospheric degradation of ethylene glycol monovinyl and divinyl ethers: A mechanistic and kinetic study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3525, doi. 10.1002/qua.24159

By:

de la Luz, Alexander Pérez;
Iuga, Cristina;
Alvarez‐Idaboy, Juan Raúl;
Ortíz, Elba;
Vivier‐Bunge, Annik

Publication type:

Article

Cover Image, Volume 112, Issue 21.

Published in:: International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. i, doi. 10.1002/qua.24330
Publication type:: Article

The electronic spectrum of AgBr2: Ab initio benchmark calculations on the 2Πu and 2Σu+ charge transfer states including spin-orbit effects.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3535, doi. 10.1002/qua.24183

By:

Ramírez‐Solís, A.

Publication type:

Article

Free radical scavenging activity of caffeine's metabolites.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3472, doi. 10.1002/qua.24084

By:

León‐Carmona, Jorge Rafael;
Galano, Annia

Publication type:

Article

First principles calculations of p Ka values of amines in aqueous solution: Application to neurotransmitters.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3449, doi. 10.1002/qua.24048

By:

Rebollar‐Zepeda, Aida Mariana;
Galano, Annia

Publication type:

Article

Is the donor-acceptor electronegativity a good indicator for the surface enhanced Raman scattering (SERS)?

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3516, doi. 10.1002/qua.24153

By:

Tenorio, Francisco J.;
Sato‐Berrú, Roberto;
Saniger, José M.;
Martínez, Ana

Publication type:

Article

Electrostatic potential effects of β-cyclodextrin on optical properties of the 4-dimethyl-aminobenzonitrile.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3552, doi. 10.1002/qua.24186

By:

Nieto‐Malagón, Guillermo;
Hernández‐Pérez, Julio M.;
Vargas, Rubicelia;
Garza, Jorge

Publication type:

Article

Hydrogen-hydrogen interaction in the LaNiInH4/3 hydride.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3490, doi. 10.1002/qua.24139

By:

Orgaz, Emilio;
Aburto, Andrea

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 21

On the <sup>•</sup>OH and <sup>•</sup>OOH scavenging activity of 3-methyl-1-pyridin-2-yl-5-pyrazolone: Comparisons with its parent compound, edaravone.

Nonharmonic vibrational effects in HgClOH: An MP2 Born-Oppenheimer molecular dynamics study.

Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory.

Influence of the methylation degree on the rate constants of the <sup>•</sup>OH addition to alkenes and its temperature dependence.

Mechanisms and rate constants in the atmospheric oxidation of saturated esters by hydroxyl radicals: A theoretical study.

The potential energy surface of CO<sub>2</sub> from an algebraic approach.

Inside Cover, Volume 112, Issue 21.

Special Issue: Mexican Theoretical Physical Chemistry Meetings.

Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems.

Tropospheric degradation of ethylene glycol monovinyl and divinyl ethers: A mechanistic and kinetic study.

Cover Image, Volume 112, Issue 21.

The electronic spectrum of AgBr<sub>2</sub>: Ab initio benchmark calculations on the <sup>2</sup>Π<sub>u</sub> and <sup>2</sup>Σ<sub>u</sub><sup>+</sup> charge transfer states including spin-orbit effects.

Free radical scavenging activity of caffeine's metabolites.

First principles calculations of p K<sub>a</sub> values of amines in aqueous solution: Application to neurotransmitters.

Is the donor-acceptor electronegativity a good indicator for the surface enhanced Raman scattering (SERS)?

Electrostatic potential effects of β-cyclodextrin on optical properties of the 4-dimethyl-aminobenzonitrile.

Hydrogen-hydrogen interaction in the LaNiInH<sub>4/3</sub> hydride.