ORCA
Online Research @ Cardiff
Browse by Current Cardiff authors
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Number of items: 19.
Ungerer, Marietjie, Santos Carballal, David, Cadi, Abdelaziz, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H.
2019.
Interaction of H2O with the platinum Pt (001), (011), and (111) surfaces: a density functional theory study with long-range dispersion corrections.
Journal of Physical Chemistry C
123
(45)
, pp. 27465-27476.
10.1021/acs.jpcc.9b06136
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Postica, Vasile, Vahl, Alexander, Santos Carballal, David, Dankwort, Torben, Kienle, Lorenz, Hoppe, Mathias, Essadek-Cadi, Abdelaziz, De Leeuw, Nora H., Terasa, Maik-Ivo, Adelung, Rainer, Faupel, Franz and Lupan, Oleg
2019.
Tuning ZnO sensors reactivity towards volatile organic compounds via Ag doping and nanoparticle functionalisation.
ACS Applied Materials & Interfaces
11
(34)
, pp. 31452-31466.
10.1021/acsami.9b07275
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Gambu, Thobani G., Terranova, Umberto, Santos Carballal, David, Petersen, Melissa A., Jones, Glenn, van Steen, Eric and de Leeuw, Nora H.
2019.
Thermal properties and segregation behavior of Pt Nanowires modified with Au, Ag, and Pd Atoms: a classical molecular dynamics study.
Journal of Physical Chemistry C
123
(33)
, pp. 20522-20531.
10.1021/acs.jpcc.9b02730
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Botha, Louise M., Santos-Carballal, David, Terranova, Umberto, Quesne, Matthew G., Ungerer, Marietjie J., van Sittert, Cornelia G. C. E. and De Leeuw, Nora H.
2019.
Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy.
RSC Advances
9
(30)
, pp. 16948-16954.
10.1039/C9RA02320H
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| Postica, Vasile, Vahl, Alexander, Strobel, Julian, Santos Carballal, David, Lupan, Oleg, Cadi-Essadek, Abdelaziz, de Leeuw, Nora H., Schütt, Fabian, Polonskyi, Oleksandr, Strunskus, Thomas, Baum, Martina, Kienle, Lorenz, Adelung, Rainer and Faupel, Franz 2018. Tuning doping and surface functionalization of columnar oxide films for volatile organic compound sensing: experiments and theory. Journal of Materials Chemistry A 6 (46) , pp. 23669-23682. 10.1039/C8TA08985J |
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| Santos Carballal, David, Posada-Pérez, Sergio, Terranova, Umberto, Roldan Martinez, Alberto, Illas, Francesc and De Leeuw, Nora 2018. CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study. Physical Chemistry Chemical Physics 20 (31) , pp. 20439-20446. 10.1039/C8CP03430C |
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| Zakaria, Siti N. A., Hollingsworth, Nathan, Islam, Husn, Roffey, Anna, Santos Carballal, David, Roldan Martinez, Alberto, Bras, Wim, Sankar, Gopinathan, Hogarth, Graeme, Holt, Katherine B. and de Leeuw, Nora 2018. Insight into nature of iron sulfide surfaces during the electrochemical hydrogen evolution and CO2 reduction reactions. ACS Applied Materials and Interfaces 10 (38) , pp. 32078-32085. 10.1021/acsami.8b08612 |
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| Santos Carballal, David, Ngoepe, Phuti E. and De Leeuw, Nora H. 2018. Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn2O4 spinel. Physical Review B 97 (8) , 085126. 10.1103/PhysRevB.97.085126 |
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| Santos-Carballal, David, Roldan Martinez, Alberto, Dzade, Nelson Y. and De Leeuw, Nora H. 2018. Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 376 (2110) , 20170065. 10.1098/rsta.2017.0065 |
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| Reguera, Leslie, López, Noeldris L., Rodríguez-Hernández, Joelis, González, Marlene, Hernandez-Tamargo, Carlos E., Santos Carballal, David, De Leeuw, Nora and Reguera, Edilso 2017. Synthesis, crystal structures, and properties of Zeolite-Like T3 (H3 O)2 [M(CN)6 ]2 ·u H2 O (T = Co, Zn; M = Ru, Os). European Journal of Inorganic Chemistry 2017 (23) , pp. 2980-2989. 10.1002/ejic.201700278 |
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| Santos Carballal, David, Du, Zhimei, King, Helen E. and de Leeuw, Nora 2016. A computational study of the interaction of organic surfactants with goethite α-FeO(OH) surfaces. RSC Advances 6 (94) , pp. 91893-91903. 10.1039/C6RA12377E |
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| Shields, Ashley E., Santos Carballal, David and de Leeuw, Nora 2016. A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide. Journal of Nuclear Materials 473 , pp. 99-111. 10.1016/j.jnucmat.2016.02.009 |
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| Santos Carballal, David, Roldan Martinez, Alberto and de Leeuw, Nora 2016. Early oxidation processes on the Greigite Fe₃S₄(001) surface by water: A density functional theory study. The Journal of Physical Chemistry C 120 (16) , pp. 8616-8629. 10.1021/acs.jpcc.6b00216 |
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| Santos Carballal, David, Roldan Martinez, Alberto, Grau-Crespo, Ricardo and de Leeuw, Nora H. 2015. First-principles study of the inversion thermodynamics and electronic structure of FeM2X4 (thio)spinels (M = Cr, Mn, Co, Ni; X = O, S). Physical Review B 91 (19) , 195106-. 10.1103/PhysRevB.91.195106 |
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| Santos Carballal, David, Roldan Martinez, Alberto, Grau-Crespo, Ricardo and de Leeuw, Nora H. 2014. A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4. Physical Chemistry Chemical Physics 16 (39) , pp. 21082-21097. 10.1039/C4CP00529E |
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| Santos Carballal, David, Suardíaz, Reynier, Crespo-Otero, Rachel, González, Leandro and Pérez, Carlos S. 2013. Conformational and NMR study of some furan derivatives by DFT methods. Journal of Molecular Modeling 19 (10) , pp. 4591-4601. 10.1007/s00894-013-1964-z |
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| Roldan, A., Santos Carballal, David and de Leeuw, Nora H. 2013. A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4. Journal of Chemical Physics 138 (20) , 204712. 10.1063/1.4807614 |
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| Santos Carballal, David, Suardiaz, Reynier, Montero, Luis A. and Pérez, Carlos 2008. DFT analysis of rotational barriers, 1H and 13C NMR chemical shifts in neutral and protonated furfurylidenanilines. Journal of Molecular Structure THEOCHEM 852 (1-3) , pp. 78-82. 10.1016/j.theochem.2007.12.014 |
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