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Number of items: 24.

Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and van Sittert, Cornelia 2021. Competitive adsorption of H2O and SO2 on catalytic platinum surfaces: a density functional theory study. South African Journal of Chemistry 74 (1) , pp. 57-68. 10.17159/0379-4350/2020/v74a00
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Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Roldan, Alberto and De Leeuw, Nora Henriette ORCID: https://orcid.org/0000-0002-8271-0545 2021. CO2 reduction to acetic acid on the greigite Fe3S4{111} surface. Faraday Discussions 229 , pp. 35-49. 10.1039/C9FD00141G
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Vahl, Alexander, Lupan, Oleg, Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Postica, Vasile, Hansen, Sandra, Cavers, Heather, Wolff, Niklas, Terasa, Maik-Ivo, Hoppe, Mathias, Cadi-Essadek, Abdelaziz, Dankwort, Torben, Kienle, Lorenz, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Adelung, Rainer and Faupel, Franz 2020. Surface functionalization of ZnO:Ag columnar thin films with AgAu and AgPt bimetallic alloy nanoparticles as an efficient pathway for highly sensitive gas discrimination and early hazard detection in batteries. Journal of Materials Chemistry A 8 (32) , pp. 16246-16264. 10.1039/D0TA03224G
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Faulkner, Christopher, Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Plant, David F. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Atomistic molecular dynamics simulations of propofol and fentanyl in phosphatidylcholine lipid bilayers. ACS Omega 5 (24) , pp. 14340-14353. 10.1021/acsomega.0c00813
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Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Cadi-Essadek, Abdelaziz, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Interaction of SO2 with the platinum (001), (011), and (111) surfaces: a DFT study. Catalysts 10 (5) , 558. 10.3390/catal10050558
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Ramogayana, Brian, Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Aparicio, Pablo A. ORCID: https://orcid.org/0000-0003-3719-7241, Quesne, Matthew G., Maenetja, Khomotso P., Ngoepe, Phuti E. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 1 spinel (0.000 < x < 0.375): a DFT+U-D3 study. Physical Chemistry Chemical Physics 22 (12) , Phys. Chem. Chem. Phys., 2020,22, 6763-6771. 10.1039/C9CP05658K
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Ungerer, Marietjie ORCID: https://orcid.org/0000-0002-9073-1186, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Cadi, Abdelaziz, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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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Farkas, Barbara, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Cadi Essadek, Abdelaziz and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. A DFT+U study of the oxidation of cobalt nanoparticles: Implications for biomedical applications. Materialia 7 , p. 100381. 10.1016/j.mtla.2019.100381
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Postica, Vasile, Vahl, Alexander, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Dankwort, Torben, Kienle, Lorenz, Hoppe, Mathias, Essadek-Cadi, Abdelaziz, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, 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 and Interfaces 11 (34) , pp. 31452-31466. 10.1021/acsami.9b07275
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Gambu, Thobani G., Terranova, Umberto, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Petersen, Melissa A., Jones, Glenn, van Steen, Eric and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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) , -. 10.1021/acs.jpcc.9b02730
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Postica, Vasile, Vahl, Alexander, Strobel, Julian, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Lupan, Oleg, Cadi-Essadek, Abdelaziz, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, 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 ORCID: https://orcid.org/0000-0002-3199-9588, Posada-Pérez, Sergio, Terranova, Umberto, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Illas, Francesc and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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 ORCID: https://orcid.org/0000-0002-3199-9588, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Bras, Wim, Sankar, Gopinathan, Hogarth, Graeme, Holt, Katherine B. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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 ORCID: https://orcid.org/0000-0002-3199-9588, Ngoepe, Phuti E. and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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 ORCID: https://orcid.org/0000-0002-3199-9588, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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 ORCID: https://orcid.org/0000-0002-3199-9588, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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 ORCID: https://orcid.org/0000-0002-3199-9588, Du, Zhimei, King, Helen E. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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 ORCID: https://orcid.org/0000-0002-3199-9588 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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 ORCID: https://orcid.org/0000-0002-3199-9588, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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 ORCID: https://orcid.org/0000-0002-3199-9588, Roldan, Alberto, Grau-Crespo, Ricardo and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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 ORCID: https://orcid.org/0000-0002-3199-9588, Roldan, Alberto, Grau-Crespo, Ricardo and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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 ORCID: https://orcid.org/0000-0002-3199-9588, 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

Roldan, A., Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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

Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, 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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