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Publications

2018
Effect of dispersion corrections on predictions of graphite and diamond properties under pressure Igor Mosyagin, Davide Gambino, Davide G Sangiovanni, Igor A Abrikosov and Nuala M Caffrey	Physical Review B, 98 174103
Adsorption of common solvent molecules on graphene and MoS from first-principles Urvesh Patil and Nuala M. Caffrey	Journal of Chemical Physics 149, 094702
Effect of mixed surface terminations on the structural and electrochemical properties of two-dimensional Ti3C2T2 and V2CT2 MXenes multilayers Nuala M. Caffrey	Nanoscale 10, 13520

2017
On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene Ivan Shtepliuk, Nuala M. Caffrey, Tihomir Iakimov, Volodymyr Khranovskyy, Igor A Abrikosov, Rositsa Yakimova	Scientific reports 7, 3934

2016
Changes in work function due to NO2 adsorption on monolayer and bilayer epitaxial graphene on SiC(0001) Nuala M Caffrey, Rickard Armiento, Rositsa Yakimova, Igor A Abrikosov	Physical Review B 94, 205411
Distance-and spin-resolved spectroscopy of iridium atoms on an iron bilayer Johannes Schöneberg, Nuala Mai Caffrey, Paolo Ferriani, Stefan Heinze, Richard Berndt	Physical Review B 94, 115418
Structural and electronic properties of Li-intercalated graphene on SiC (0001) Nuala M Caffrey, Leif I Johansson, Chao Xia, Rickard Armiento, Igor A Abrikosov, Chariya Jacobi	Physical Review B 93, 195421

2015
Charge neutrality in epitaxial graphene on 6 H-SiC (0001) via nitrogen intercalation Nuala M Caffrey, Rickard Armiento, Rositsa Yakimova, Igor A Abrikosov	Physical Review B 92, 081409
Competing forces during contact formation between a tip and a single molecule Nuala M Caffrey, Kristof Buchmann, Nadine Hauptmann, Cesar Lazo, Paolo Ferriani, Stefan Heinze, Richard Berndt	Nano letters 15, 5156
First-principles calculations of properties of orthorhombic iron carbide Fe 7 C 3 at the Earth's core conditions Zamaan Raza, Nina Shulumba, Nuala M Caffrey, Leonid Dubrovinsky, Igor A Abrikosov	Physical Review B 91, 214112

2014
Tunneling anisotropic magnetoresistance effect of single adatoms on a noncollinear magnetic surface Nuala M Caffrey, Silke Schröder, Paolo Ferriani, Stefan Heinze	Journal of Physics: Condensed Matter 26, 394010

2013
Graphene-mediated exchange coupling between a molecular spin and magnetic substrates Simone Marocchi, Paolo Ferriani, Nuala Mai Caffrey, Franca Manghi, Stefan Heinze, Valerio Bellini	Physical Review B 88, 144407
Atomic-scale inversion of spin polarization at an organic-antiferromagnetic interface Nuala M Caffrey, Paolo Ferriani, Simone Marocchi, Stefan Heinze	Physical Review B 88, 155403
Spin-filtering efficiency of ferrimagnetic spinels CoFe2O4 and NiFe2O4 Nuala M Caffrey, Daniel Fritsch, Thomas Archer, Stefano Sanvito, Claude Ederer	Physical Review B 87, 024419

2012
Coexistance of Giant Tunneling Electroresistance and Magnetoresistance in an All-Oxide Composite Magnetic Tunnel Junction Nuala M Caffrey, Thomas Archer, Ivan Rungger, Stefano Sanvito	Physical Review Letters 109, 226803
Ge‐Based Spin‐Photodiodes for Room‐Temperature Integrated Detection of Photon Helicity Christian Rinaldi, Matteo Cantoni, Daniela Petti, Andrea Sottocorno, Marco Leone, Nuala M Caffrey, Stefano Sanvito, Riccardo Bertacco	Advanced Materials 24, 3037

2011
Prediction of large bias-dependent magnetoresistance in all-oxide magnetic tunnel junctions with a ferroelectric barrier Nuala M Caffrey, Thomas Archer, Ivan Rungger, Stefano Sanvito	Physical Review B 83, 125409

2008
Electronic properties of bulk and thin film SrRuO3: search for the metal-insulator transition James M Rondinelli, Nuala M Caffrey, Stefano Sanvito, Nicola A Spaldin	Physical Review B 78, 155107