Roldan A - Search Results

1

Stability and mobility of supported Ni_n (n = 1-10) clusters on ZrO₂(111) and YSZ(111) surfaces: a density functional theory study.

Cadi-Essadek A, Roldan A, de Leeuw NH. Cadi-Essadek A, et al. Among authors: roldan a. Faraday Discuss. 2018 Sep 3;208(0):87-104. doi: 10.1039/c7fd00217c. Faraday Discuss. 2018. PMID: 29808216 Free article.

2

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

Roldan A, Santos-Carballal D, de Leeuw NH. Roldan A, et al. J Chem Phys. 2013 May 28;138(20):204712. doi: 10.1063/1.4807614. J Chem Phys. 2013. PMID: 23742505

3

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

Dzade NY, Roldan A, de Leeuw NH. Dzade NY, et al. Among authors: roldan a. J Chem Phys. 2013 Sep 28;139(12):124708. doi: 10.1063/1.4822040. J Chem Phys. 2013. PMID: 24089796

4

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

Santos-Carballal D, Roldan A, Grau-Crespo R, de Leeuw NH. Santos-Carballal D, et al. Among authors: roldan a. Phys Chem Chem Phys. 2014 Oct 21;16(39):21082-97. doi: 10.1039/c4cp00529e. Epub 2014 May 30. Phys Chem Chem Phys. 2014. PMID: 24874778

5

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

Dzade NY, Roldan A, de Leeuw NH. Dzade NY, et al. Among authors: roldan a. Phys Chem Chem Phys. 2014 Aug 7;16(29):15444-56. doi: 10.1039/c4cp01138d. Phys Chem Chem Phys. 2014. PMID: 24947554

6

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

Roldan A, Hollingsworth N, Roffey A, Islam HU, Goodall JB, Catlow CR, Darr JA, Bras W, Sankar G, Holt KB, Hogarth G, de Leeuw NH. Roldan A, et al. Chem Commun (Camb). 2015 May 1;51(35):7501-4. doi: 10.1039/c5cc02078f. Chem Commun (Camb). 2015. PMID: 25835242

7

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

Tafreshi SS, Roldan A, de Leeuw NH. Tafreshi SS, et al. Among authors: roldan a. Phys Chem Chem Phys. 2015 Sep 7;17(33):21533-46. doi: 10.1039/c5cp03204k. Epub 2015 Jul 29. Phys Chem Chem Phys. 2015. PMID: 26219750 Free article.

8

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

Dzade NY, Roldan A, de Leeuw NH. Dzade NY, et al. Among authors: roldan a. J Chem Phys. 2015 Sep 7;143(9):094703. doi: 10.1063/1.4929470. J Chem Phys. 2015. PMID: 26342379 Free article.

9

Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways.

Roldan A, de Leeuw NH. Roldan A, et al. Faraday Discuss. 2016 Jul 4;188:161-80. doi: 10.1039/c5fd00186b. Faraday Discuss. 2016. PMID: 27108755

10

DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS).

Dzade NY, Roldan A, de Leeuw NH. Dzade NY, et al. Among authors: roldan a. J Chem Phys. 2016 May 7;144(17):174704. doi: 10.1063/1.4947588. J Chem Phys. 2016. PMID: 27155644 Free article.

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