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Number of items: 22.

Faulkner, Christopher, Santos-Carballal, David, Plant, David F. and de Leeuw, Nora H. 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., Santos-Carballal, David, Cadi-Essadek, Abdelaziz, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H. 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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Vahl, Alexander, Lupan, Oleg, Santos-Carballal, David, Postica, Vasile, Hansen, Sandra, Cavers, Heather, Wolff, Niklas, Terasa, Maik-Ivo, Hoppe, Mathias, Cadi-Essadek, Abdelaziz, Dankwort, Torben, Kienle, Lorenz, de Leeuw, Nora H., 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 10.1039/D0TA03224G
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Ramogayana, Brian, Santos-Carballal, David, Aparicio, Pablo A., Quesne, Matthew G., Maenetja, Khomotso P., Ngoepe, Phuti E. and de Leeuw, Nora H. 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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Santos-Carballal, David, Roldan, Alberto and De Leeuw, Nora Henriette 2020. CO2 reduction to acetic acid on the greigite Fe3S4{111} surface. Faraday Discussions 10.1039/C9FD00141G
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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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Farkas, Barbara, Santos Carballal, David, Cadi Essadek, Abdelaziz and De Leeuw, Nora H. 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, 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 and 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) , -. 10.1021/acs.jpcc.9b02730
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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. 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

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

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

This list was generated on Wed Aug 5 06:19:20 2020 BST.