DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
- E. D. Gómez, S. Amaya-Roncancio, L. Avalle, D. Linares, M. C. Giménez
- Chemistry, Materials Science
- 31 October 2017
DFT Study of Hydrogen-Assisted Dissociation of CO by HCO, COH, and HCOH Formation on Fe(100)
- S. Amaya-Roncancio, D. Linares, H. A. Duarte, K. Sapag
- Chemistry
- 17 May 2016
DFT calculations using the GGA-PBE exchange correlation functional were used to investigate the effect of the hydrogen in the assisted CO dissociation on the Fe(100) surface. The formation mechanisms…
DFT study of hydrogen adsorption on Ni/graphene
- S. Amaya-Roncancio, A. A. G. Blanco, D. Linares, K. Sapag
- Chemistry, PhysicsApplications of Surface Science
- 1 July 2018
Influence of coadsorbed H in CO dissociation and CHn formation on Fe(1 0 0): A DFT study
- S. Amaya-Roncancio, D. Linares, K. Sapag, M. I. Rojas
- Chemistry
- 15 August 2015
Determination of the critical exponents for the isotropic-nematic phase transition in a system of long rods on two-dimensional lattices: Universality of the transition
- D. Matoz-Fernandez, D. Linares, A. Ramirez-Pastor
- Physics
- 2 August 2007
Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior and universality for the isotropic-nematic phase transition in a system of long straight…
Phase diagram of self-assembled rigid rods on two-dimensional lattices: theory and Monte Carlo simulations.
- L. López, D. Linares, A. Ramirez-Pastor, S. Cannas
- PhysicsJournal of Chemical Physics
- 12 October 2010
While the RSRG approach supports the continuous nature of the transition, the MF solution predicts a first-order transition line and a tricritical point, at variance with the simulation results.
Critical behavior of long straight rigid rods on two-dimensional lattices: theory and Monte Carlo simulations.
- D. Matoz-Fernandez, D. Linares, A. Ramirez-Pastor
- PhysicsJournal of Chemical Physics
- 22 April 2008
The critical behavior of long straight rigid rods of length k (k-mers) on square and triangular lattices at intermediate density has been studied. A nematic phase, characterized by a big domain of…
Critical behavior of long linear k-mers on honeycomb lattices
- D. Matoz-Fernandez, D. Linares, A. Ramirez-Pastor
- Physics
- 15 November 2008
Direct versus hydrogen-assisted dissociation of CO on iron surfaces: Kinetic Monte Carlo and microkinetic modeling
- S. Amaya-Roncancio, J. J. Arroyo‐Gómez, D. Linares, K. Sapag
- Chemistry
- 5 February 2020
Monte Carlo Theory Analysis of Thermal Programmed Desorption of Chiral Propylene Oxide from Pd(111) Surfaces
- V. Bustos, D. Linares, G. Zgrablich
- Chemistry, Physics
- 3 February 2009
Thermal programmed desorption spectra for chiral propylene oxide molecules adsorbed on Pd(111) are analyzed through dynamic Monte Carlo simulation and density functional theory calculations of the…
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