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You searched on: Author: carlos gonzalez

Displaying records 41 to 46.
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41. Comparative Ab initio Treatment (Hartree-Fock, Density-Functional Theory, MP2 and Quadratic Configuration Interactions) of the Cycloaddition of Phosphorus Ylides with Formaldehyde
Published: Date unknown
Authors: A A Restrepo-Cossio, Carlos A Gonzalez, F Mari
Abstract: In this study we describe the results of the application of several ab initio methods to the reactions of four unstabilized ylides (H[d3]P=CH[d2], H[d2]MeP=CH[d2], HMe[d2]P=CH[d2] and Me[d3]P=CH[d2]) with formaldehyde to form their respective oxaphos ...

42. Crystal Asymmetry Induces Single-Atom Chain Formation in Gold Nanowires
Published: Date unknown
Authors: Francesca M Tavazza, A Hasmy, Lyle E Levine, Anne M. Chaka, Luis Cipriano Rincon, M Marquez, Carlos A Gonzalez
Abstract: We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires along the [110] crystal orientation. We determined that the chain fo ...

43. Electronic Structure Effects on the Formation and the Stability of Suspended Transition Metal Monatomic Chains
Published: Date unknown
Authors: A Hasmy, Luis Cipriano Rincon, R M Hernandez, V Mujica, M Marquez, Carlos A Gonzalez
Abstract: In spite of the intense research activities devoted to the study of the achieved thinner wire (a suspended linear monatomic chain (1-19)), the high stability and the linear structure that this chain exhibits still remain a mysterious(11; 12). Moreove ...

44. Electronic Structure Rearrangements as a Source of Negative Differential Resistance in Molecules
Published: Date unknown
Authors: Y Simon-Manso, Carlos A Gonzalez, V Mujica, Y Aray, M Ratner
Abstract: A qualitative explanation for the experimentally observed negative differential resistance (NDR) in current-voltage characteristics of molecule-metal tunneling junctions is provided. The model is based in DFT calculations of the electronic structure ...

45. Systematic Study of Cancellation of Errors in the Benzene Dimer Interaction Energy
Published: Date unknown
Authors: Ines Gonzalez, Stephen L. Garrison, M Marquez, Carlos A Gonzalez, E C Lim
Abstract: We present a broadly applicable method or diagnostic for the appropriateness of the counterpoise correction and illustrate its value via calculations on the benzene dimer. The results also explain the fortuitous cancellation of errors that led to goo ...

46. Theoretical Evidence for C-F Bond Activation by a Fluoro-calix[4]Pyrrole-tert-Amine Macrocycle
Published: Date unknown
Authors: Fredrik Haeffner, M Marquez, Carlos A Gonzalez
Abstract: Density Functional Theory as well as highly correlated ab initio molecular orbital theory was used to explore the possibility of activating C-F bonds in fluoroalkanes by organic macrocyles. The results indicate that the reaction between fluoro-calix[ ...

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