Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 10

Results: 29

Foreword.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1617, doi. 10.1002/qua.21708

By:

Montero, Luis A.;
Pérez, Carlos

Publication type:

Article

“The 33rd Congress of Latin Expression Quantum Chemists”.

Published in:: International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1622, doi. 10.1002/qua.21709
Publication type:: Article

History of the Congress of Latin Expression Theoretical Chemists.

Published in:: International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1621, doi. 10.1002/qua.21710
Publication type:: Article

Ab initio and DFT calculations of benzaldoxime elimination kinetics in the gas phase.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1735, doi. 10.1002/qua.21715

By:

Mora, Jose R.;
Cordova, Tania;
Chuchani, Gabriel

Publication type:

Article

Adiabatic decoupling of the reaction coordinate.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1629, doi. 10.1002/qua.21563

By:

Lorquet, J. C.

Publication type:

Article

Quantitative structure-antibacterial activity relationship modeling using a combination of piecewise linear regression-discriminant analysis (I): Quantum chemical, topographic, and topological descriptors.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1856, doi. 10.1002/qua.21702

By:

Molina, Enrique;
Estrada, Ernesto;
Nodarse, Delvin;
Torres, Luis A.;
González, Humberto;
Uriarte, Eugenio

Publication type:

Article

A new insight on the quantum quantitative structure-properties relationships.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1721, doi. 10.1002/qua.21703

By:

Carbó‐Dorca, Ramon;
Van Damme, Sofie

Publication type:

Article

Structural studies of the water tetramer.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1653, doi. 10.1002/qua.21615

By:

Pérez, Jhon F.;
Hadad, C. Z.;
Restrepo, Albeiro

Publication type:

Article

Molecular dynamics simulations and hyperspherical mode analysis of NO in Kr crystals with the use of ab initio potential energy surfaces for the Kr-NO complex.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1821, doi. 10.1002/qua.21620

By:

Castro Palacio, Juan Carlos;
Rubayo‐Soneira, Jesús;
Lombardi, Andrea;
Aquilanti, Vincenzo

Publication type:

Article

On the possible removal of nitrogen monoxide and carbon monoxide on copper ion-exchanged montmorillonite: A DFT study.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1802, doi. 10.1002/qua.21640

By:

Briones‐Jurado, Claudia;
Agacino‐Valdés, Esther

Publication type:

Article

Simulating trends in reaction path geometry as a function of external fields. A generalized electronic diabatic model for two-dimensional energy surfaces.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1810, doi. 10.1002/qua.21645

By:

Arteca, Gustavo A.;
Rank, Jean Pierre;
Tapia, Orlando

Publication type:

Article

Quantum mechanical model for Maya Blue.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1664, doi. 10.1002/qua.21646

By:

Fuentes, María E.;
Peña, Brisa;
Contreras, César;
Montero, Ana L.;
Chianelli, Russell;
Alvarado, Manuel;
Olivas, Ramón;
Rodríguez, Luz M.;
Camacho, Héctor;
Montero‐Cabrera, Luis A.

Publication type:

Article

Improvements of parametric quantum methods with new elementary parametric functionals.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1831, doi. 10.1002/qua.21669

By:

Ruette, Fernando;
Marcantognini, Stefania A. M.;
V. Karasiev, Valentin;
Sánchez, Morella

Publication type:

Article

Theoretical study of O2 adsorption and CO2 formation in bimetallic dimer clusters Au-M.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1796, doi. 10.1002/qua.21678

By:

Pacheco‐Ortín, Sandy Maria;
Agacino‐Valdés, Esther;
de la Mora, Pablo

Publication type:

Article

Theoretical study of olefin oxidation process on a dioxo-μ-oxo Mo catalyst.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1674, doi. 10.1002/qua.21595

By:

Griffe, Beulah;
Agrifoglio, Giuseppe;
Ruette, Fernando;
Brito, Joaquín L.

Publication type:

Article

Influence of isomorphous substitution on NO and N2O thermochemistry on Au/ZSM-5 catalyst.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1696, doi. 10.1002/qua.21581

By:

Sierraalta, Anibal;
Alejos, Paola;
Ehrmann, Elena

Publication type:

Article

A density functional study of CoCn (n = 1–8) clusters: Structures and stabilities.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1684, doi. 10.1002/qua.21582

By:

Redondo, Pilar;
Barrientos, Carmen;
Largo, Antonio

Publication type:

Article

Theoretical investigation of isotope effects: The any-particle molecular orbital code.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1742, doi. 10.1002/qua.21584

By:

González, Sergio A.;
Aguirre, Néstor F.;
Reyes, Andrés

Publication type:

Article

A computational study of the interactions of the caespitate molecule with water.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1772, doi. 10.1002/qua.21594

By:

Mammino, Liliana;
Kabanda, Mwadham M.

Publication type:

Article

Transition probabilities found for M + CH4 reactions (M = zinc, copper).

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1645, doi. 10.1002/qua.21596

By:

Pacheco‐Sánchez, Juan Horacio;
Novaro, Octavio

Publication type:

Article

Exploring the reactivity of mixed ω-functionalized undecanethiol self-assembled monolayers—A DFT study.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1792, doi. 10.1002/qua.21600

By:

Tielens, Frederik;
Humblot, Vincent;
Pradier, Claire‐Marie

Publication type:

Article

Keto-enol tautomerism in linear and cyclic β-diketones: A DFT study in vacuo and in solution.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1840, doi. 10.1002/qua.21613

By:

Alagona, Giuliano;
Ghio, Caterina

Publication type:

Article

From atomic and molecular orbitals to chemical orbitals.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1758, doi. 10.1002/qua.21614

By:

Clementi, Enrico;
Corongiu, Giorgina

Publication type:

Article

Natural orbital functional description of van der Waals interactions: A case study of the effect of the basis set for the helium dimer.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1660, doi. 10.1002/qua.21572

By:

Piris, Mario;
Lopez, Xabier;
Ugalde, Jesus M.

Publication type:

Article

Water flow through nanopore.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1623, doi. 10.1002/qua.21575

By:

Di Leo, Julio Marañón;
Marañón, Julio

Publication type:

Article

A molecular dynamics simulation of air adsorption in single-walled carbon nanotube bundles.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1714, doi. 10.1002/qua.21590

By:

Cervellera, Víctor Rojas;
Albertí, Margarita;
Huarte‐larrañaga, Fermín

Publication type:

Article

Theoretical study of the HS (v′,j′ = 1) + O2(v″ = 0, j″ = 1) reaction.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1705, doi. 10.1002/qua.21591

By:

Ballester, M. Y.;
Guerrero, Y. O.;
Garrido, J. D.

Publication type:

Article

Exactly solvable quantum potentials with special functions solutions.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1750, doi. 10.1002/qua.21611

By:

Peña, J. J.;
Ovando, G.;
Morales, J.;
García‐Ravelo, J.;
García, J.

Publication type:

Article

Effects of methods and basis set on ab initio calculations of electronic transport through hydrogenated Pt nanocontacts.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1637, doi. 10.1002/qua.21636

By:

García, Y.;
San‐fabián, E.;
Louis, E.;
Vergés, J. A.

Publication type:

Article

Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 10

Foreword.

“The 33rd Congress of Latin Expression Quantum Chemists”.

History of the Congress of Latin Expression Theoretical Chemists.

Ab initio and DFT calculations of benzaldoxime elimination kinetics in the gas phase.

Adiabatic decoupling of the reaction coordinate.

Quantitative structure-antibacterial activity relationship modeling using a combination of piecewise linear regression-discriminant analysis (I): Quantum chemical, topographic, and topological descriptors.

A new insight on the quantum quantitative structure-properties relationships.

Structural studies of the water tetramer.

Molecular dynamics simulations and hyperspherical mode analysis of NO in Kr crystals with the use of ab initio potential energy surfaces for the Kr-NO complex.

On the possible removal of nitrogen monoxide and carbon monoxide on copper ion-exchanged montmorillonite: A DFT study.

Simulating trends in reaction path geometry as a function of external fields. A generalized electronic diabatic model for two-dimensional energy surfaces.

Quantum mechanical model for Maya Blue.

Improvements of parametric quantum methods with new elementary parametric functionals.

Theoretical study of O<sub>2</sub> adsorption and CO<sub>2</sub> formation in bimetallic dimer clusters Au-M.

Theoretical study of olefin oxidation process on a dioxo-μ-oxo Mo catalyst.

Influence of isomorphous substitution on NO and N<sub>2</sub>O thermochemistry on Au/ZSM-5 catalyst.

A density functional study of CoC<sub>n</sub> (n = 1–8) clusters: Structures and stabilities.

Theoretical investigation of isotope effects: The any-particle molecular orbital code.

A computational study of the interactions of the caespitate molecule with water.

Transition probabilities found for M + CH<sub>4</sub> reactions (M = zinc, copper).

Exploring the reactivity of mixed ω-functionalized undecanethiol self-assembled monolayers—A DFT study.

Keto-enol tautomerism in linear and cyclic β-diketones: A DFT study in vacuo and in solution.

From atomic and molecular orbitals to chemical orbitals.

Natural orbital functional description of van der Waals interactions: A case study of the effect of the basis set for the helium dimer.

Water flow through nanopore.

A molecular dynamics simulation of air adsorption in single-walled carbon nanotube bundles.

Theoretical study of the HS (v′,j′ = 1) + O<sub>2</sub>(v″ = 0, j″ = 1) reaction.

Exactly solvable quantum potentials with special functions solutions.

Effects of methods and basis set on ab initio calculations of electronic transport through hydrogenated Pt nanocontacts.