List of works - Alberto Roldán

A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe₃O₄.

scientific article published on 30 May 2014

A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4

scientific article published on 01 May 2013

A kinetic model of water adsorption, clustering and dissociation on the Fe3S4{001} surface.

scientific article published on 26 April 2017

Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): A dispersion-corrected DFT study.

scientific article published in September 2015

Adsorption of methylamine on mackinawite (FES) surfaces: a density functional theory study

scientific article published on 01 September 2013

Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions

scientific article

Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study

scientific article published on 14 May 2019

Density functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped Cu(111) surfaces

scientific article

First-principles study of the inversion thermodynamics and electronic structure ofFeM2X4(thio)spinels (M=Cr, Mn, Co, Ni;X=O, S)

scholarly article in Physical Review B, vol. 91 no. 19, May 2015

Mechanistic study of hydrazine decomposition on Ir(111)

scientific article published on 01 February 2020

Multichannel Detection and Differentiation of Explosives with a Quantum Dot Array

scientific article published on 18 November 2015

O2 adsorption and dissociation on neutral, positively and negatively charged Aun (n = 5–79) clusters

scientific article published on 08 July 2010

Periodic modeling of zeolite Ti-LTA.

scientific article published in August 2017

Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS).

scientific article published in January 2018

Role of defects in carbon materials during metal-free formic acid dehydrogenation

scientific article published on 11 November 2020

The influence of support materials on the structural and electronic properties of gold nanoparticles - a DFT study

scientific article published on 29 August 2019

The surface chemistry of NO(x) on mackinawite (FeS) surfaces: a DFT-D2 study.

scientific article published in August 2014

List of works by Alberto Roldán