Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Browse by Current Cardiff authors

Up a level
Export as [feed] Atom [feed] RSS 1.0 [feed] RSS 2.0
Number of items: 18.

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
file

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 10.1021/acsami.9b07275
file

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 , -. 10.1021/acs.jpcc.9b02730
file

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
file

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
Item availability restricted.
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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 Fri Aug 23 04:46:09 2019 BST.


Maintained by Cardiff University Information Services