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David Santos-Carballal, PhD/MRes/BSc - Publications

Affiliations: 
2002-2010 Facultad de Quimica Universidad de La Habana 
 2010-2015 Department of Chemistry University College London, London, United Kingdom 
 2015-2020 School of Chemistry Cardiff University, Cardiff, Wales, United Kingdom 
 2020- School of Chemistry University of Leeds (United Kingdom) 
Area:
Computational Chemistry, Materials Science
Website:
https://eps.leeds.ac.uk/chemistry/staff/6651/dr-david-santos-carballal
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32 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Chu X, Santos-Carballal D, de Leeuw NH. Exploring the Redox Properties of the Low-Miller Index Surfaces of Copper Tungstate (CuWO): Evaluating the Impact of the Environmental Conditions on the Water Splitting and Carbon Dioxide Reduction Processes. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 127: 18944-18961. PMID 37791103 DOI: 10.1021/acs.jpcc.3c04413  0.609
2023 Lupan O, Magariu N, Santos-Carballal D, Ababii N, Offermann J, Pooker P, Hansen S, Siebert L, de Leeuw NH, Adelung R. Development of 2-in-1 Sensors for the Safety Assessment of Lithium-Ion Batteries via Early Detection of Vapors Produced by Electrolyte Solvents. Acs Applied Materials & Interfaces. 15: 27340-27356. PMID 37233739 DOI: 10.1021/acsami.3c03564  0.507
2023 Wang X, Santos-Carballal D, de Leeuw NH. Oxygen diffusion in the orthorhombic FeNbO material: a computational study. Physical Chemistry Chemical Physics : Pccp. PMID 36789958 DOI: 10.1039/d2cp04126j  0.514
2022 Santos-Carballal D, de Leeuw NH. Catalytic formation of oxalic acid on the partially oxidised greigite FeS(001) surface. Physical Chemistry Chemical Physics : Pccp. PMID 35983830 DOI: 10.1039/d2cp00333c  0.593
2022 Lupan O, Santos-Carballal D, Magariu N, Mishra AK, Ababii N, Krüger H, Wolff N, Vahl A, Bodduluri MT, Kohlmann N, Kienle L, Adelung R, de Leeuw NH, Hansen S. AlO/ZnO Heterostructure-Based Sensors for Volatile Organic Compounds in Safety Applications. Acs Applied Materials & Interfaces. PMID 35704838 DOI: 10.1021/acsami.2c03704  0.541
2021 Ramogayana B, Santos-Carballal D, Maenetja KP, de Leeuw NH, Ngoepe PE. Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α-AlO. Acs Omega. 6: 29577-29587. PMID 34778629 DOI: 10.1021/acsomega.1c03771  0.596
2021 Lupan O, Santos-Carballal D, Ababii N, Magariu N, Hansen S, Vahl A, Zimoch L, Hoppe M, Pauporté T, Galstyan V, Sontea V, Chow L, Faupel F, Adelung R, de Leeuw NH, et al. TiO/CuO/CuO Multi-Nanolayers as Sensors for H and Volatile Organic Compounds: An Experimental and Theoretical Investigation. Acs Applied Materials & Interfaces. PMID 34223766 DOI: 10.1021/acsami.1c04379  0.559
2021 Santos-Carballal D, Roldan A, de Leeuw NH. CO reduction to acetic acid on the greigite FeS{111} surface. Faraday Discussions. 229: 35-49. PMID 34075915 DOI: 10.1039/c9fd00141g  0.573
2021 Anand M, Baletto F, Bugaev A, Catlow R, Claeys M, Conway M, Davidson M, Davies P, de Leeuw N, Eremin D, Fischer N, Hargreaves J, Hutchings G, Iyer J, Jain D, ... ... Santos-Carballal D, et al. Theory: general discussion. Faraday Discussions. PMID 34008631 DOI: 10.1039/d1fd90030g  0.431
2021 Mitchell CE, Santos-Carballal D, Beale AM, Jones W, Morgan DJ, Sankar M, de Leeuw NH. The role of surface oxidation and Fe-Ni synergy in Fe-Ni-S catalysts for CO hydrogenation. Faraday Discussions. PMID 33884381 DOI: 10.1039/d0fd00137f  0.564
2020 Faulkner C, Santos-Carballal D, Plant DF, de Leeuw NH. Atomistic Molecular Dynamics Simulations of Propofol and Fentanyl in Phosphatidylcholine Lipid Bilayers. Acs Omega. 5: 14340-14353. PMID 32596571 DOI: 10.1021/acsomega.0c00813  0.481
2020 Ramogayana B, Santos-Carballal D, Aparicio PA, Quesne MG, Maenetja KP, Ngoepe PE, de Leeuw NH. Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide LiMnO spinel (0.000 < x < 0.375): a DFT+U-D3 study. Physical Chemistry Chemical Physics : Pccp. PMID 32168369 DOI: 10.1039/C9Cp05658K  0.621
2020 Ungerer MJ, Santos-Carballal D, Cadi-Essadek A, van Sittert CGCE, de Leeuw NH. Interaction of SO2 with the Platinum (001), (011), and (111) Surfaces: A DFT Study Catalysts. 10: 558. DOI: 10.3390/Catal10050558  0.462
2020 Vahl A, Lupan O, Santos-Carballal D, Postica V, Hansen S, Cavers H, Wolff N, Terasa M, Hoppe M, Cadi-Essadek A, Dankwort T, Kienle L, de Leeuw NH, Adelung R, Faupel F. 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: 16246-16264. DOI: 10.1039/D0Ta03224G  0.343
2020 Santos-Carballal D, Roldan A, Leeuw NHD. CO2 reduction to acetic acid on the greigite Fe3S4{111} surface Faraday Discussions. DOI: 10.1039/C9Fd00141G  0.462
2019 Botha LM, Santos-Carballal D, Terranova U, Quesne MG, Ungerer MJ, van Sittert CGCE, de Leeuw NH. Mixing thermodynamics and electronic structure of the Pt Ni (0 ≤ ≤ 1) bimetallic alloy. Rsc Advances. 9: 16948-16954. PMID 35519865 DOI: 10.1039/c9ra02320h  0.532
2019 Ungerer MJ, Santos-Carballal D, Cadi-Essadek A, van Sittert CGCE, de Leeuw NH. Interaction of HO with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 27465-27476. PMID 32064018 DOI: 10.1021/Acs.Jpcc.9B06136  0.634
2019 Gambu TG, Terranova U, Santos-Carballal D, Petersen MA, Jones G, van Steen E, de Leeuw NH. Thermal Properties and Segregation Behavior of Pt Nanowires Modified with Au, Ag, and Pd Atoms: A Classical Molecular Dynamics Study. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 20522-20531. PMID 32064014 DOI: 10.1021/Acs.Jpcc.9B02730  0.563
2019 Postica V, Vahl A, Santos-Carballal D, Dankwort T, Kienle L, Hoppe M, Essadek AC, de Leeuw NH, Terasa MI, Adelung R, Faupel F, Lupan O. Tuning ZnO Sensors Reactivity Towards Volatile Organic Compounds via Ag Doping and Nanoparticle Functionalisation. Acs Applied Materials & Interfaces. PMID 31333012 DOI: 10.1021/Acsami.9B07275  0.552
2019 Botha LM, Santos-Carballal D, Terranova U, Quesne MG, Ungerer MJ, van Sittert CGCE, de Leeuw NH. Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy Rsc Advances. 9: 16948-16954. DOI: 10.1039/C9Ra02320H  0.367
2019 Farkaš B, Santos-Carballal D, Cadi-Essadek A, de Leeuw NH. A DFT+U study of the oxidation of cobalt nanoparticles: Implications for biomedical applications Materialia. 7: 100381. DOI: 10.1016/J.Mtla.2019.100381  0.397
2018 Posada-Pérez S, Santos-Carballal D, Terranova U, Roldan A, Illas F, de Leeuw NH. CO interaction with violarite (FeNiS) surfaces: a dispersion-corrected DFT study. Physical Chemistry Chemical Physics : Pccp. 20: 20439-20446. PMID 30043015 DOI: 10.1039/C8Cp03430C  0.63
2018 Zakaria SNA, Hollingsworth N, Islam H, Roffey A, Santos-Carballal D, Roldan A, Bras W, Sankar G, Hogarth G, Holt KB, de Leeuw NH. Insight into Nature of Iron Sulfide Surfaces during the Electrochemical Hydrogen Evolution and CO2 Reduction Reactions. Acs Applied Materials & Interfaces. PMID 30028585 DOI: 10.1021/Acsami.8B08612  0.583
2018 Santos-Carballal D, Roldan A, Dzade NY, de Leeuw NH. Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS). Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 376. PMID 29175834 DOI: 10.1098/Rsta.2017.0065  0.622
2018 Santos-Carballal D, Ngoepe PE, de Leeuw NH. Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn2O4 spinel Physical Review B. 97. DOI: 10.1103/Physrevb.97.085126  0.429
2018 Postica V, Vahl A, Strobel J, Santos-Carballal D, Lupan O, Cadi-Essadek A, de Leeuw NH, Schütt F, Polonskyi O, Strunskus T, Baum M, Kienle L, Adelung R, Faupel F. Tuning doping and surface functionalization of columnar oxide films for volatile organic compound sensing: experiments and theory Journal of Materials Chemistry A. 6: 23669-23682. DOI: 10.1039/C8Ta08985J  0.408
2016 Santos-Carballal D, Du Z, King HE, de Leeuw NH. A computational study of the interaction of organic surfactants with goethite α-FeO(OH) surfaces Rsc Advances. 6: 91893-91903. DOI: 10.1039/C6Ra12377E  0.404
2016 Santos-Carballal D, Roldan A, de Leeuw NH. Early Oxidation Processes on the Greigite Fe3S4(001) Surface by Water: A Density Functional Theory Study The Journal of Physical Chemistry C. 120: 8616-8629. DOI: 10.1021/Acs.Jpcc.6B00216  0.458
2016 Shields AE, Santos-Carballal D, de Leeuw NH. A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide Journal of Nuclear Materials. 473: 99-111. DOI: 10.1016/J.Jnucmat.2016.02.009  0.473
2015 Santos-Carballal D, Roldan A, Grau-Crespo R, De Leeuw NH. 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 - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.195106  0.616
2014 Santos-Carballal D, Roldan A, Grau-Crespo R, de Leeuw NH. A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe₃O₄. Physical Chemistry Chemical Physics : Pccp. 16: 21082-97. PMID 24874778 DOI: 10.1039/C4Cp00529E  0.707
2013 Roldan A, Santos-Carballal D, de Leeuw NH. A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4. The Journal of Chemical Physics. 138: 204712. PMID 23742505 DOI: 10.1063/1.4807614  0.576
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