Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 13

Results: 27

The rotation-vibration spectrum for Scarf II potential.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2347, doi. 10.1002/qua.22533

By:

Qiang, Wen‐Chao;
Dong, Shi‐Hai

Publication type:

Article

Efficiency of nested Markov chain Monte Carlo for polarizable potentials and perturbed Hamiltonians.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2342, doi. 10.1002/qua.22527

By:

Calvo, Florent

Publication type:

Article

Dynamical derivation of Eyring equation and the second-order kinetic law.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2355, doi. 10.1002/qua.22545

By:

Bonnet, L.;
Rayez, J.‐C.

Publication type:

Article

The localized electrons detector as an ab initio representation of molecular structures.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2418, doi. 10.1002/qua.22662

By:

Bohórquez, Hugo J.;
Matta, Chérif F.;
Boyd, Russell J.

Publication type:

Article

Theoretical studies of reactivity and selectivity in some organic reactions.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2360, doi. 10.1002/qua.22560

By:

Meneses, Lorena;
Araya, Andrea;
Pilaquinga, Fernanda;
Espín, Michelle;
Carrillo, Pamela;
Sánchez, Freddy

Publication type:

Article

Continuum, discrete, and explicit solvation models for describing the low-lying absorption spectrum of the pterin acid in aqueous environment.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2371, doi. 10.1002/qua.22591

By:

Jaramillo, Paula;
Coutinho, Kaline;
Canuto, Sylvio

Publication type:

Article

A theoretical study of the sulfenate–sulfoxide rearrangement. Effect of the hydrogen bond complexation.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2391, doi. 10.1002/qua.22594

By:

Zborowski, Krzysztof K.;
Alkorta, Ibon;
Elguero, José

Publication type:

Article

An analysis of the dynamic σ polarization in the V state of ethene.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2436, doi. 10.1002/qua.22597

By:

Angeli, Celestino

Publication type:

Article

Chemical surface passivation of 3C-SiC nanocrystals: A first-principle study.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2455, doi. 10.1002/qua.22647

By:

Trejo, A.;
Calvino, M.;
Cruz‐Irisson, M.

Publication type:

Article

Molecular frame photoelectron angular distributions for H2 ionization by single and trains of attosecond XUV laser pulses.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2462, doi. 10.1002/qua.22586

By:

Sanz‐Vicario, J. L.;
Pérez‐Torres, J. F.;
Morales, F.;
Plésiat, E.;
Martín, F.

Publication type:

Article

The influence of electron donor and electron acceptor groups on the electronic structure of the anti-inflammatory tripeptide Cys-Asn-Ser.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2398, doi. 10.1002/qua.22673

By:

Soriano‐correa, Catalina;
Barrientos‐salcedo, Carolina;
Raya, Angélica;
Póo, Consuelo Rubio;
Esquivel, Rodolfo O.

Publication type:

Article

DFT study of ferroelectric properties of the copolymers.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2411, doi. 10.1002/qua.22674

By:

Ortiz, E.;
Cuán, A.;
Badillo, C.;
Cortés‐Romero, C.M.;
Wang, Q.;
Noreña, L.

Publication type:

Article

A theoretical study of the CH2N isomers: Molecular structure and energetics.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2483, doi. 10.1002/qua.22675

By:

Puzzarini, Cristina

Publication type:

Article

Adducts of acylphloroglucinols with explicit water molecules: Similarities and differences across a sufficiently representative number of structures.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2378, doi. 10.1002/qua.22704

By:

Mammino, Liliana;
Kabanda, Mwadham M.

Publication type:

Article

Hydrogen storage inside a toroidal carbon nanostructure C120: Density functional theory computer simulation.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2495, doi. 10.1002/qua.22711

By:

Cruz‐Torres, A.;
Castillo‐Alvarado, F. DE L.;
Ortíz‐López, J.;
Arellano, J. S.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2332, doi. 10.1002/qua.22824
Publication type:: Article

Quantum-chemical-aided design of copolymers with tailored bandgaps and effective masses: The role of composition.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2522, doi. 10.1002/qua.22714

By:

Gil‐bernal, Hernan;
Zambrano, Martha L.;
Arce, Julio C.

Publication type:

Article

Mini-bandstructure tailoring in π-conjugated periodic block copolymers using the envelope crystalline-orbital method.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2532, doi. 10.1002/qua.22715

By:

Mujica‐Martínez, C. A.;
Arce, J. C.

Publication type:

Article

Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rhn, Rh<STACK>n+</STACK>, and Rh<STACK>n-</STACK>].

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2541, doi. 10.1002/qua.22803

By:

Mora, M. A.;
Mora‐Ramírez, M. A.;
Rubio‐Arroyo, Manuel F.

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2331, doi. 10.1002/qua.22823

By:

Reyes, Andrés;
Sanz‐Vicario, José Luis

Publication type:

Article

Theoretical study of the CO catalytic oxidation on Au/SAPO-11 zeolite.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2573, doi. 10.1002/qua.22718

By:

Griffe, Beulah;
Sierraalta, Anibal;
Brito, Joaquín L.

Publication type:

Article

Theoretical study of morphine and heroin: Conformational study in gas phase and aqueous solution and electron distribution analysis.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2472, doi. 10.1002/qua.22851

By:

Rincón, David A.;
Cordeiro, M. Natália D. S.;
Mosquera, Ricardo A.

Publication type:

Article

Modeling formation of molecules in the interstellar medium by radical reactions with polycyclic aromatic hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2560, doi. 10.1002/qua.22716

By:

Bentarcurt, Yenner;
Ruette, Fernando;
Sánchez, Morella

Publication type:

Article

Efficient evaluation of the accuracy of molecular quantum dynamics on an approximate analytical or interpolated ab initio potential energy surface.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2426, doi. 10.1002/qua.22730

By:

Zimmermann, Tomáš;
Ruppen, Julien;
Li, Baiqing;
Vaníček, Jiří

Publication type:

Article

DFT study of polymorphism of the DNA double helix at the level of dinucleoside monophosphates.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2548, doi. 10.1002/qua.22748

By:

Poltev, Valeri I.;
Anisimov, Victor M.;
Danilov, Victor I.;
van Mourik, Tanja;
Deriabina, Alexandra;
González, Eduardo;
Padua, Maria;
Garcia, Dolores;
Rivas, Francisco;
Polteva, Nina

Publication type:

Article

Free energy landscapes in THF for the Wittig reaction of acetaldehyde and triphenylphosphonium ylide.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2509, doi. 10.1002/qua.22752

By:

Alagona, Giuliano;
Ghio, Caterina

Publication type:

Article

Hydrogen surface passivation of Si and Ge nanowires: A semiempirical approach.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2448, doi. 10.1002/qua.22753

By:

Miranda, A.;
Serrano, F. A.;
Vázquez‐Medina, R.;
Cruz‐Irisson, M.

Publication type:

Article

Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 13

The rotation-vibration spectrum for Scarf II potential.

Efficiency of nested Markov chain Monte Carlo for polarizable potentials and perturbed Hamiltonians.

Dynamical derivation of Eyring equation and the second-order kinetic law.

The localized electrons detector as an ab initio representation of molecular structures.

Theoretical studies of reactivity and selectivity in some organic reactions.

Continuum, discrete, and explicit solvation models for describing the low-lying absorption spectrum of the pterin acid in aqueous environment.

A theoretical study of the sulfenate–sulfoxide rearrangement. Effect of the hydrogen bond complexation.

An analysis of the dynamic σ polarization in the V state of ethene.

Chemical surface passivation of 3C-SiC nanocrystals: A first-principle study.

Molecular frame photoelectron angular distributions for H<sub>2</sub> ionization by single and trains of attosecond XUV laser pulses.

The influence of electron donor and electron acceptor groups on the electronic structure of the anti-inflammatory tripeptide Cys-Asn-Ser.

DFT study of ferroelectric properties of the copolymers.

A theoretical study of the CH<sub>2</sub>N isomers: Molecular structure and energetics.

Adducts of acylphloroglucinols with explicit water molecules: Similarities and differences across a sufficiently representative number of structures.

Hydrogen storage inside a toroidal carbon nanostructure C<sub>120</sub>: Density functional theory computer simulation.

List of participants.

Quantum-chemical-aided design of copolymers with tailored bandgaps and effective masses: The role of composition.

Mini-bandstructure tailoring in π-conjugated periodic block copolymers using the envelope crystalline-orbital method.

Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rh<sub>n</sub>, Rh<STACK><sub>n</sub><sup>+</sup></STACK>, and Rh<STACK><sub>n</sub><sup>-</sup></STACK>].

Preface.

Theoretical study of the CO catalytic oxidation on Au/SAPO-11 zeolite.

Theoretical study of morphine and heroin: Conformational study in gas phase and aqueous solution and electron distribution analysis.

Modeling formation of molecules in the interstellar medium by radical reactions with polycyclic aromatic hydrocarbons.

Efficient evaluation of the accuracy of molecular quantum dynamics on an approximate analytical or interpolated ab initio potential energy surface.

DFT study of polymorphism of the DNA double helix at the level of dinucleoside monophosphates.

Free energy landscapes in THF for the Wittig reaction of acetaldehyde and triphenylphosphonium ylide.

Hydrogen surface passivation of Si and Ge nanowires: A semiempirical approach.