Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 22

Results: 17

Soft-Soft interactions in the protein-protein recognition process: The K+ channel-charybdotoxin case.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3618, doi. 10.1002/qua.24278

By:

Aparicio, Felipe;
González‐Rivas, Nelly;
Ireta, Joel;
Rojo, Arturo;
Escobar, Laura I.;
Cedillo, Andrés;
Galván, Marcelo

Publication type:

Article

Inside Cover, Volume 112, Issue 22.

Published in:: International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. iii, doi. 10.1002/qua.24343
Publication type:: Article

Comparison of molecular graphs of Li n, Na n and Cu n ( n = 2-5) clusters obtained from the density and the molecular electrostatic potential.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3624, doi. 10.1002/qua.24288

By:

Calaminici, Patrizia;
Domínguez‐Soria, Victor Daniel;
Köster, Andreas M.

Publication type:

Article

Concurrent phenomena at the transition region of selected elementary chemical reactions: An information-theoretical complexity analysis.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3578, doi. 10.1002/qua.24219

By:

Esquivel, Rodolfo O.;
Molina‐Espíritu, Moyocoyani;
Dehesa, Jesús S.;
Angulo, Juan Carlos;
Antolín, Juan

Publication type:

Article

The molecular structure of AgBr2 and AgBr2+. A benchmark CASSCF, CASPT2, and averaged coupled pair functional study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3559, doi. 10.1002/qua.24167

By:

Ramírez‐Solís, A.

Publication type:

Article

Cover Image, Volume 112, Issue 22.

Published in:: International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. i, doi. 10.1002/qua.24342
Publication type:: Article

Stability and bonding in the borane-H2 complexes.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3564, doi. 10.1002/qua.24188

By:

Méndez, Mariano;
Cedillo, Andrés

Publication type:

Article

Theoretical study of the agostic bond in Me2Al( tBu2pz)2Li(THF).

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3630, doi. 10.1002/qua.24294

By:

Hô, Minhhuy;
Hernández‐Lamoneda, Ramón

Publication type:

Article

Density-functional-theory study of α-cyclodextrin inclusion complexes.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3587, doi. 10.1002/qua.24225

By:

Santillán‐Vargas, Hilda;
Ramírez, José‐Zeferino;
Garza, Jorge;
Vargas, Rubicelia

Publication type:

Article

A theoretical study of the confinement of methane in water clusters.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3655, doi. 10.1002/qua.24315

By:

Bravo‐Pérez, Graciela;
Saint‐Martin, Humberto

Publication type:

Article

UV-Visible properties of oxicams in solution: A TD-DFT and experimental study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3637, doi. 10.1002/qua.24298

By:

Franco‐Pérez, Marco;
Reyes‐García, Luis I.;
Moya‐Hernández, Rosario;
Gómez‐Balderas, Rodolfo

Publication type:

Article

Hydrogen site occupation and electronic structure in the La2Ni2In intermetallic and hydrides.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3606, doi. 10.1002/qua.24243

By:

Aburto, Andrea;
Orgaz, Emilio

Publication type:

Article

Reaction mechanism of hydrogenation and direct desulfurization routes of dibenzothiophene-like compounds: A density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3599, doi. 10.1002/qua.24242

By:

Valencia, Diego;
Peña, Laura;
García‐Cruz, Isidoro

Publication type:

Article

Microsolvation effects on the stability of polyalanine in extended and polyproline II conformation.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3612, doi. 10.1002/qua.24246

By:

Ireta, Joel

Publication type:

Article

Relationship between local reactivity indices and the hammett constant for isatoic anhydride and its derivatives.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3570, doi. 10.1002/qua.24195

By:

Durand‐Niconoff, José S.;
Cruz‐Kuri, Luis;
Cruz‐Sánchez, Jesús S.;
Matus, Myrna H.;
Ramos‐Morales, Fernando R.

Publication type:

Article

Density functional theory study of Au n ( n = 1-5) clusters supported on montmorillonite.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3646, doi. 10.1002/qua.24308

By:

Briones‐Jurado, Claudia;
de la Mora, Pablo;
Agacino‐Valdés, Esther

Publication type:

Article

The reduced density gradient in atoms.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3594, doi. 10.1002/qua.24241

By:

del Campo, Jorge M.;
Gázquez, José L.;
Alvarez‐Mendez, Rodrigo J.;
Vela, Alberto

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 22

Soft-Soft interactions in the protein-protein recognition process: The K<sup>+</sup> channel-charybdotoxin case.

Inside Cover, Volume 112, Issue 22.

Comparison of molecular graphs of Li<sub> n</sub>, Na<sub> n</sub> and Cu<sub> n</sub> ( n = 2-5) clusters obtained from the density and the molecular electrostatic potential.

Concurrent phenomena at the transition region of selected elementary chemical reactions: An information-theoretical complexity analysis.

The molecular structure of AgBr<sub>2</sub> and AgBr<sub>2</sub><sup>+</sup>. A benchmark CASSCF, CASPT2, and averaged coupled pair functional study.

Cover Image, Volume 112, Issue 22.

Stability and bonding in the borane-H<sub>2</sub> complexes.

Theoretical study of the agostic bond in Me<sub>2</sub>Al( tBu<sub>2</sub>pz)<sub>2</sub>Li(THF).

Density-functional-theory study of α-cyclodextrin inclusion complexes.

A theoretical study of the confinement of methane in water clusters.

UV-Visible properties of oxicams in solution: A TD-DFT and experimental study.

Hydrogen site occupation and electronic structure in the La<sub>2</sub>Ni<sub>2</sub>In intermetallic and hydrides.

Reaction mechanism of hydrogenation and direct desulfurization routes of dibenzothiophene-like compounds: A density functional theory study.

Microsolvation effects on the stability of polyalanine in extended and polyproline II conformation.

Relationship between local reactivity indices and the hammett constant for isatoic anhydride and its derivatives.

Density functional theory study of Au <sub>n</sub> ( n = 1-5) clusters supported on montmorillonite.

The reduced density gradient in atoms.