Papers by Roberto Flores-Moreno
ACS Omega, 2018
Density functional theory calculations based on magnetic and energetic stability criteria were pe... more Density functional theory calculations based on magnetic and energetic stability criteria were performed to study a series of yttriumdoped lithium neutral clusters. A relativistic approximation was employed to properly describe the energy and multiplicity of the given clusters' fundamental states. The interaction of the 4d-Y atomic orbitals with the sp-Li states had an important role in the magnetic and energetic behavior of the selected systems. The spin density was concentrated over the yttrium atom regardless of the size of the cluster. Li 7 Y is a new stable superatom due to its enhanced magnetic properties.
Journal of Molecular Liquids
Journal of Chemical Theory and Computation
International Journal of Quantum Chemistry
Computational and Theoretical Chemistry
International Journal of Quantum Chemistry
New Journal of Chemistry
The active electron transfer (ET) sites on the graphene surface can be controlled by hexagonal bo... more The active electron transfer (ET) sites on the graphene surface can be controlled by hexagonal boron nitride (h-BN) doping.
New Journal of Chemistry
We have improved the sensitivity of a carbon paste electrode from lysine for the sensitive detect... more We have improved the sensitivity of a carbon paste electrode from lysine for the sensitive detection of dopamine.
Journal of Molecular Modeling, 2017
We propose a scheme to estimate hydrogen isotope effects on molecular polarizabilities. This appr... more We propose a scheme to estimate hydrogen isotope effects on molecular polarizabilities. This approach combines the any-particle molecular orbital method, in which both electrons and H/D nuclei are described as quantum waves, with the auxiliary density perturbation theory, to calculate analytically the polarizability tensor. We assess the performance of method by calculating the polarizability isotope effect for 20 molecules. A good correlation between theoretical and experimental data is found. Further analysis of the results reveals that the change in the polarizability of a X-H bond upon deuteration decreases as the electronegativity of X increases. Our investigation also reveals that the molecular polarizability isotope effect presents an additive character. Therefore, it can be computed by counting the number of deuterated bonds in the molecule.
New J. Chem., 2016
Tautomerization of acetamiprid gives alternatives to search new pathways for its degradation in w... more Tautomerization of acetamiprid gives alternatives to search new pathways for its degradation in water.
The Journal of Physical Chemistry A, 2016
Here analytical Fukui functions based on density functional theory are applied to investigate the... more Here analytical Fukui functions based on density functional theory are applied to investigate the redox reactivity of pristine and defected graphene lattices. A carbon H-terminated graphene structure (with 96 carbon atoms) and a graphene defected surface with Stone-Wales rearrangement and double vacancy defects are used as models. Pristine sp(2)-hybridized, hexagonal arranged carbon atoms exhibit a symmetric reactivity. In contrast, common carbon atoms at reconstructed polygons in Stone-Wales and double vacancy graphene display large reactivity variations. The improved reactivity and the regioselectivity at defected graphene is correlated to structural changes that caused carbon-carbon bond length variations at defected zones.
The European Physical Journal E, 2016
Motivated by the prevailing approach to diffusion coupling phenomena which considers point-like d... more Motivated by the prevailing approach to diffusion coupling phenomena which considers point-like diffusing sources, we derived an analogous expression for the concentration rate of change of diffusively coupled extended containers. The proposed equation, together with expressions based on solutions to the diffusion equation, is intended to be applied to the numerical solution of systems exclusively composed of ordinary differential equations, however is able to account for effects due the finite size of the coupled sources.
The recently developed approach to auxiliary density perturbation theory (J. Chem. Phys. 2008, 12... more The recently developed approach to auxiliary density perturbation theory (J. Chem. Phys. 2008, 128, 134105) for the purpose of calculating molecular properties is here extended to include open-shell systems. Both unrestricted and restricted formalisms are considered. A linear equation system, twice as large as the auxiliary function set is obtained in both cases. For the first time, the formulation for auxiliary density perturbation theory for restricted open-shell formalism is derived.
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Papers by Roberto Flores-Moreno