Publicaciones 2011-2020

@article{RN303,
title = {Surface on Surface. Survey of the Monolayer Gold-Graphene Interaction from Au-12 and Pah Via Relativistic Dft Calculations},
author = { A. Munoz-Castro and T. Gomez and D.M. Carey and S. Miranda-Rojas and F. Mendizabal and J.H. Zagal and R. Arratia-Perez},
url = {/brokenurl#<Go to ISI>://WOS:000373862700049},
doi = {10.1021/acs.jpcc.5b12580},
issn = {1932-7447},
year = {2016},
date = {2016-01-01},
journal = {Journal of Physical Chemistry C},
volume = {120},
number = {13},
pages = {7358-7364},
abstract = {Gold-graphene interaction at the interface is evaluated through different polyaromatic hydrocarbons (PAH), accounted by C6H6, C24H12, C54H16, and C96H18, focusing into different energetic terms related to the overall interaction. Our results characterize the neutral gold-PAH interaction nature with 45% of dispersion character, 35% of electrostatic, and 20% of covalent character, suggesting that moderate van der Waals character is mostly involved in the interaction, which increases according to the size of the respective PAH. The resulting surface charge distribution in the graphene model is a relevant parameter to take into account, since the ability of the surface charge to be reorganized over the polycyclic structure in both contact and surrounding regions is important in order to evaluate interactions and different interacting conformations. Our results suggest that for a Au-12 contact surface of radius 4.13 angstrom, the covalent, electrostatic and dispersion character of the interaction are effectively accounted in a graphene surface of about 6.18 angstrom, as given by circumcoronene, depicting a critical size where the overall interaction character can be accounted.},
keywords = {ab-initio, approximation, chemistry clusters, density-functional generalized gradient hydrogen-bonds, interaction, monolayers, noncovalent phthalocyanines, pseudopotentials, self-assembled theory},
pubstate = {published},
tppubtype = {article}
}

@article{RN82,
title = {Theoretical Study on Electronic Spectra and Interaction in [Au-3]-L-[Au-3] (L = C6f6,Ag+) Complexes},
author = { F. Mendizabal and R. Salazar},
url = {/brokenurl#<Go to ISI>://WOS:000318274700006},
doi = {10.1007/s00894-012-1570-5},
issn = {1610-2940},
year = {2013},
date = {2013-01-01},
journal = {Journal of Molecular Modeling},
volume = {19},
number = {5},
pages = {1973-1979},
abstract = {The electronic structure and spectroscopic properties of [Au-3(mu-C(OEt) = NC6H4CH3)(3)](n)-(C6F6)(m) and [Au-3(mu-C-2,N-3-bzim)(3)](n)-(Ag+)(m) were studied at the B3LYP, PBE and TPSS levels. The interaction between the [Au-3] cluster and L (C6F6, Ag+) was analyzed. Grimme's dispersion correction is used for those functionals. Weak pi-interactions (Au-C6F6) were found to be the main contribution short-range stability in the models; while in the models with Ag+, an ionic interaction is obtained. The absorption spectra of these models at the PBE level agree with the experimental spectra.},
keywords = {approximation, attraction, chemistry, dimers electronic energies, interaction, mercury, photophysics, secondary spectra},
pubstate = {published},
tppubtype = {article}
}

@article{RN80,
title = {Structural Elucidation of Supramolecular Alpha-Cyclodextrin Dimer/Aliphatic Monofunctional Molecules Complexes},
author = { L. Barrientos-Poblete and E. Lang and G. Zapata-Torres and C. Celis-Barros and C. Orellana and P. Jara and N. Yutronic},
url = {/brokenurl#<Go to ISI>://WOS:000318274700022},
doi = {10.1007/s00894-012-1675-x},
issn = {1610-2940},
year = {2013},
date = {2013-01-01},
journal = {Journal of Molecular Modeling},
volume = {19},
number = {5},
pages = {2119-2126},
abstract = {The structural elucidation of 2 alpha-cyclodextrin/1-octanethiol, 2 alpha-cyclodextrin/1-octylamine and 2 alpha-cyclodextrin/1-nonanoic acid inclusion complexes by nuclear magnetic resonance (NMR) spectroscopy and molecular modeling has been achieved. The detailed spatial configurations are proposed for the three inclusion complexes based on 2D NMR method. ROESY experiments confirm the inclusion of guest molecules inside the alpha-cyclodextrin (alpha-CD) cavity. On the other hand, the host-guest ratio observed was 2:1 for three complexes. The detailed spatial configuration proposed based on 2D NMR methods were further interpreted using molecular modeling studies. The theoretical calculations are in good agreement with the experimental data.},
keywords = {complexes, constants elucidation, host-guest inclusion-compounds, interaction, structural supramolecular},
pubstate = {published},
tppubtype = {article}
}