Professor Stefano Sanvito

Professor Stefano Sanvito

Professor of Condensed Matter Theory, Physics

Director of CRANN

3531896 3065http://www.tcd.ie/Physics/People/Stefano.Sanvito/

Biography

At the beginning of year 2002 I moved from University of California Santa Barbara to the Trinity College Dublin, creating the "Computational Spintronics Group" within the Physics Department. The main research focus of the group is to study theoretically spin transport at the nanscale level. The group at present comprises two postdoctoral researchers, six PhD students and several undergraduate and summer students. We established the "Computational Spintronics Lab." with nine state of the art PC workstations. The purchase of a large LinuX-based cluster is at present under tender. We maintain several collaborations locally and internationally with frequent visits to Dublin from our collaborators. In year 2003/2004 we host an equivalent of about two months visit. In the two years 2002-2004 we have published over ten publications in peer reviewed journals, two book chapters, several conference proceedings, and we have submitted an Irish patent. Recently we received fundings from Science Foundation of Ireland, Enterprise Ireland and the High Education Authority, for a total of about 1,5 Million Euro over the next five years. This ranks us as probably the largest and best funded single PI Computational Materials Science group in Ireland.

Publications and Further Research Outputs

  • Melnikov, A., Alekhin, A., Bürstel, D., (...), Sanvito, S., Bovensiepen, U., Ultrafast non-local spin dynamics in metallic bilayers by linear and non-linear magneto-optics, Springer Proceedings in Physics, International Conference on Ultrafast Magnetism, UMC 2013;, Strasbourg; France, 28 Oct -1 Nov, 159, 2015, pp34-36Conference Paper, 2015, DOI
  • Walsh, E.M. Farrell, M.P. Nolan, C. Gallagher, F. Clarke, R. McCaffrey, J.A. Kennedy, M.J. Barry, M. Kell, M.R. Gallagher, D.J., Breast cancer detection among Irish BRCA1 & BRCA2 mutation carriers: a population-based study, Irish Journal of Medical Science , 2015Journal Article, 2015, DOI , URL , TARA - Full Text
  • Naydenov, B. Rungger, I. Mantega, M. Sanvito, S. Boland, J.J., "Single-atom based coherent quantum interference device structure", Nano Letters, 15, (5), 2015, p2881 - 2886Journal Article, 2015, DOI , URL , TARA - Full Text
  • Murat, A. Rungger, I. Sanvito, S. Schwingenschlögl, U., Mechanism of H2O-Induced Conductance Changes in AuCl4-Functionalized CNTs, Journal of Physical Chemistry C, 119, (17), 2015, p9568 - 9573Journal Article, 2015, DOI , URL
  • Motta, C. El-Mellouhi, F. Kais, S. Tabet, N. Alharbi, F. Sanvito, S., Revealing the role of organic cations in hybrid halide perovskite CH3 NH3PbI3, Nature Communications, 6, 2015, p7026-Journal Article, 2015, DOI , URL , TARA - Full Text
  • Mcguiness, P. Akdogan, O. Asali, A. Bance, S. Bittner, F. Coey, J.M.D. Dempsey, N.M. Fidler, J. Givord, D. Gutfleisch, O. Katter, M. Le Roy, D. Sanvito, S. Schrefl, T. Schultz, L. Schwöbl, C. Soder-nik, M. -turm, S. Tozman, P. Üstüner, K. Venkatesan, M. Woodcock, T.G. -agar, K. Kobe, S., Replacement and Original Magnet Engineering Options (ROMEOs): A European Seventh Framework Project to Develop Advanced Permanent Magnets Without, or with Reduced Use of, Critical Raw Materials, JOM, 67, (6), 2015, p1306-1317Journal Article, 2015, DOI , URL
  • Li, Y. Tu, X. Wang, H. Sanvito, S. Hou, S., First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups, Journal of Chemical Physics, 142, (16), 2015, p164701-Journal Article, 2015, DOI , URL , TARA - Full Text
  • Narayan, A., Rungger, I., Sanvito, S., Single atom anisotropic magnetoresistance on a topological insulator surface, New Journal of Physics, 17, 2015, p033021-Journal Article, 2015
  • Knirsch K.C, Berner N.C, Nerl H.C, Cucinotta C.S, Gholamvand Z, McEvoy N, Wang Z, Abramovic I, Vecera P, Halik M, Sanvito S, Duesberg G.S, Nicolosi V, Hauke F, Hirsch A, Coleman J.N, Backes C, Basal-Plane Functionalization of Chemically Exfoliated Molybdenum Disulfide by Diazonium Salts, ACS Nano, 9, (6), 2015, p6018 - 6030Journal Article, 2015, DOI , URL , TARA - Full Text
  • Cucinotta C.S, Dolui K, Pettersson H, Ramasse Q.M, Long E, O'Brian S.E, Nicolosi V, Sanvito S, Electronic Properties and Chemical Reactivity of TiS2 Nanoflakes, Journal of Physical Chemistry C, 119, (27), 2015, p15707 - 15715Journal Article, 2015, DOI , URL
  • Wang W, Narayan A, Tang L, Dolui K, Liu Y, Yuan X, Jin Y, Wu Y, Rungger I, Sanvito S, Xiu F, Spin-Valve Effect in NiFe/MoS2/NiFe Junctions, Nano Letters, 15, (8), 2015, p5261 - 5267Journal Article, 2015, DOI , URL
  • Motta C, El-Mellouhi F, Sanvito S, Charge carrier mobility in hybrid halide perovskites, Scientific Reports, 5, 2015, p12746-Journal Article, 2015, DOI , URL , TARA - Full Text
  • Droghetti A, Rungger I, Cinchetti M, Sanvito S, Vibron-assisted spin relaxation at a metal/organic interface, Physical Review B - Condensed Matter and Materials Physics, 91, (22), 2015Journal Article, 2015, DOI , URL , TARA - Full Text
  • Electronic Transport as a Driver for Self-Interaction-Corrected Methods in, editor(s)Pertsova, A. , Advances In Atomic, Molecular, and Optical Physics, Elsevier, 2015, pp29 - 86, [Pertsova A, M. Canali C, Pederson M.R, Rungger I, Sanvito S]Book Chapter, 2015, DOI , URL , TARA - Full Text
  • Hanlon D, Backes C, Doherty E, Cucinotta C.S, Berner N.C, Boland C, Lee K, Harvey A, Lynch P, Gholamvand Z, Zhang S, Wang K, Moynihan G, Pokle A, Ramasse Q.M, McEvoy N, Blau W.J, Wang J, Abellan G, Hauke F, Hirsch A, Sanvito S, O'Regan D.D, Duesberg G.S, Nicolosi V, Coleman J.N, Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics, Nature Communications, 6, 2015, p8563Journal Article, 2015, DOI , URL
  • Jakobs S, Narayan A, StadtmÃŒller B, Droghetti A, Rungger I, Hor Y.S, Klyatskaya S, Jungkenn D, Stöckl J, Laux M, Monti O.L.A, Aeschlimann M, Cava R.J, Ruben M, Mathias S, Sanvito S, Cinchetti M, Controlling the Spin Texture of Topological Insulators by Rational Design of Organic Molecules, Nano Letters, 15, (9), 2015, p6022 - 6029Journal Article, 2015, DOI , URL
  • Souza A.M, Rungger I, Schwingenschlögl U, Sanvito S, The image charge effect and vibron-assisted processes in Coulomb blockade transport: A first principles approach, Nanoscale, 7, (45), 2015, p19231 - 19240Journal Article, 2015, DOI , URL
  • Roychoudhury, S., Motta, C., Sanvito, S., Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory, Physical Review B - Condensed Matter and Materials Physics, 93, (4), 2016, p045130-Journal Article, 2016, DOI , TARA - Full Text
  • Hanlon D, Backes C, Doherty E, Cucinotta CS, Berner NC, Boland C, Lee K, Harvey A, Lynch P, Gholamvand Z, Zhang S, Wang K, Moynihan G, Pokle A, Ramasse QM, McEvoy N, Blau WJ, Wang J, Abellan G, Hauke F, Hirsch A, Sanvito S, O'Regan DD, Duesberg GS, Nicolosi V, Coleman JN, Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics., Nature communications, 6, 2015, p8563Journal Article, 2015, DOI , TARA - Full Text
  • Cardona-Serra S, Sanvito S, Influence of the dipolar interactions on the relative stability in spin crossover systems, Journal of Computational Chemistry, 38, (4), 2017, p224 - 227Journal Article, 2017, DOI , URL
  • Montes E, Rungger I, Sanvito S, Schwingenschlögl U, Tunneling magnetoresistance in Si nanowires, New Journal of Physics, 18, (11), 2016, 113024-Journal Article, 2016, DOI , URL , TARA - Full Text
  • Ma F, Jiao Y, Gao G, Gu Y, Bilic A, Sanvito S, Du A, Substantial Band-Gap Tuning and a Strain-Controlled Semiconductor to Gapless/Band-Inverted Semimetal Transition in Rutile Lead/Stannic Dioxide, ACS Applied Materials and Interfaces, 8, (39), 2016, p25667 - 25673Journal Article, 2016, DOI , URL
  • Fumanal M, Wagner L.K, Sanvito S, Droghetti A, Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+, Journal of Chemical Theory and Computation, 12, (9), 2016, p4233 - 4241Journal Article, 2016, DOI , URL
  • Akande A, Sanvito S, Persistent current and Drude weight of one-dimensional interacting fermions on imperfect ring from current lattice density functional theory, Journal of Physics Condensed Matter, 28, (44), 2016Journal Article, 2016, DOI , URL
  • Droghetti A, Thielen P, Rungger I, Haag N, Groà mann N, Stöckl J, StadtmÃ"ller B, Aeschlimann M, Sanvito S, Cinchetti M, Dynamic spin filtering at the Co/Alq3 interface mediated by weakly coupled second layer molecules, Nature Communications, 7, 2016, p12668-Journal Article, 2016, DOI , URL , TARA - Full Text
  • Morari C, Buimaga-Iarinca L, Rungger I, Sanvito S, Melinte S, Rignanese G.-M, Charge and spin transport in single and packed ruthenium-terpyridine molecular devices: Insight from first-principles calculations, Scientific Reports, 6, 2016, p31856 -Journal Article, 2016, DOI , URL , TARA - Full Text
  • Liu Y, Yuan X, Zhang C, Jin Z, Narayan A, Luo C, Chen Z, Yang L, Zou J, Wu X, Sanvito S, Xia Z, Li L, Wang Z, Xiu F, Zeeman splitting and dynamical mass generation in Dirac semimetal ZrTe5, Nature Communications, 7, 2016, p12516-Journal Article, 2016, DOI , URL , TARA - Full Text
  • Zheng J.-Y, Xu H, Wang J.J, Winters S, Motta C, Karademir E, Zhu W, Varrla E, Duesberg G.S, Sanvito S, Hu W, Donegan J.F, Vertical Single-Crystalline Organic Nanowires on Graphene: Solution-Phase Epitaxy and Optical Microcavities, Nano Letters, 16, (8), 2016, p4754 - 4762Journal Article, 2016, DOI , URL
  • Dolui K, Sanvito S, Dimensionality-driven phonon softening and incipient charge density wave instability in TiS2, EPL, 115, (4), 2016, p47001-Journal Article, 2016, DOI , URL , TARA - Full Text
  • Jiang Z, Wang H, Shen Z, Sanvito S, Hou S, Effects of the molecule-electrode interface on the low-bias conductance of Cu-H2-Cu single-molecule junctions, Journal of Chemical Physics, 145, (4), 2016, p044701-Journal Article, 2016, DOI , URL , TARA - Full Text
  • Stamenova M, Simoni J, Sanvito S, Role of spin-orbit interaction in the ultrafast demagnetization of small iron clusters, Physical Review B - Condensed Matter and Materials Physics, 94, (1), 2016, p014423 -Journal Article, 2016, DOI , URL , TARA - Full Text
  • Wang H, Jiang Z, Wang Y, Sanvito S, Hou S, Quantitative Interpretation of the Low-Bias Conductance of Auâ€"Mesityleneâ€"Au Molecular Junctions Formed from Mesitylene Monolayers, ChemPhysChem, 2016, p2272 - 2277Journal Article, 2016, DOI , URL
  • Bai M, Cucinotta C.S, Jiang Z, Wang H, Wang Y, Rungger I, Sanvito S, Hou S, Current-induced phonon renormalization in molecular junctions, Physical Review B - Condensed Matter and Materials Physics, 94, (3), 2016, p035411-Journal Article, 2016, DOI , URL , TARA - Full Text
  • Motta C, Mandal P, Sanvito S, Effects of molecular dipole orientation on the exciton binding energy of CH3NH3PbI3, Physical Review B - Condensed Matter and Materials Physics, 94, (4), 2016, p045202 -Journal Article, 2016, DOI , URL , TARA - Full Text
  • Motta C, El-Mellouhi F, Sanvito S, Exploring the cation dynamics in lead-bromide hybrid perovskites, Physical Review B - Condensed Matter and Materials Physics, 93, (23), 2016, p235412 -Journal Article, 2016, DOI , URL , TARA - Full Text
  • Obodo J.T, Rungger I, Sanvito S, Schwingenschlögl U, Current-induced changes of migration energy barriers in graphene and carbon nanotubes, Nanoscale, 8, (19), 2016, p10310 - 10315Journal Article, 2016, DOI , URL
  • Droghetti A, Rungger I, Das Pemmaraju C, Sanvito S, Fundamental gap of molecular crystals via constrained density functional theory, Physical Review B - Condensed Matter and Materials Physics, 93, (19), 2016, p195208-Journal Article, 2016, DOI , URL , TARA - Full Text
  • O'Brien M, McEvoy N, Motta C, Zheng J.-Y, Berner N.C, Kotakoski J, Elibol K, Pennycook T.J, Meyer J.C, Yim C, Abid M, Hallam T, Donegan J.F, Sanvito S, Duesberg G.S, Raman characterization of platinum diselenide thin films, 2D Materials, 3, (2), 2016, p021004-Journal Article, 2016, DOI , URL
  • Å"ic M, Rode K, Thiyagarajah N, Lau Y.-C, Betto D, Coey J.M.D, Sanvito S, O'Shea K.J, Ferguson C.A, Maclaren D.A, Archer T, Designing a fully compensated half-metallic ferrimagnet, Physical Review B - Condensed Matter and Materials Physics, 93, (14), 2016, p140202Journal Article, 2016, DOI , URL , TARA - Full Text
  • Jiang Z, Wang H, Sanvito S, Hou S, Origin of the periodic structure in the conductance curve of gold nanojunctions in hydrogen environment, Physical Review B - Condensed Matter and Materials Physics, 93, (12), 2016, p125438-Journal Article, 2016, DOI , URL , TARA - Full Text
  • Jiao Y, Zhou L, Ma F, Gao G, Kou L, Bell J, Sanvito S, Du A, Predicting Single-Layer Technetium Dichalcogenides (TcX2, X = S, Se) with Promising Applications in Photovoltaics and Photocatalysis, ACS Applied Materials and Interfaces, 8, (8), 2016, p5385 - 5392Journal Article, 2016, DOI , URL
  • Jiang, Z., Wang, H., Sanvito, S., Hou, S., Revisiting the inelastic electron tunneling spectroscopy of single hydrogen atom adsorbed on the Cu(100) surface, Journal of Chemical Physics, 143, (23), 2015Journal Article, 2015
  • Naydenov, B., Rungger, I., Mantega, M., Sanvito, S., Boland, J.J., Single-atom based coherent quantum interference device structure, Nano Letters, 15, (5), 2015, p2881-2886Journal Article, 2015
  • Li, Y., Tu, X., Wang, M., Wang, H., Sanvito, S., Hou, S., Erratum: "microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes" (Journal of Chemical Physics (2014) 141 174702)), Journal of Chemical Physics, 141, (19), 2014Journal Article, 2014
  • Akande, A., Bhattacharya, S., Cathcart, T., Sanvito, S., First principles study of the structural, electronic, and transport properties of triarylamine-based nanowires, Journal of Chemical Physics, 140, (7), 2014Journal Article, 2014
  • Rinaldi, C., Cantoni, M., Petti, D., Sottocorno, A., Leone, M., Caffrey, N.M., Sanvito, S., Bertacco, R., Ge-based spin-photodiodes for room-temperature integrated detection of photon helicity, Advanced Materials, 24, (22), 2012, p3037-3041Journal Article, 2012
  • Sanvito, S., Heinonen, O., Dediu, V.A., Rizzo, N., Materials Research Society Symposium Proceedings: Preface, Materials Research Society Symposium Proceedings, 1183, 2009Journal Article, 2009
  • Mantega, M., Rungger, I., Naydenov, B., Boland, J.J., Sanvito, S., Spectroscopic characterization of a single dangling bond on a bare Si(100)-c(4×2) surface for n- and p-type doping, Physical Review B - Condensed Matter and Materials Physics, 86, (3), 2012Journal Article, 2012
  • Pontes, R.B., Rocha, A.R., Sanvito, S., Fazzio, A., Da Silva, A.J.R., Ab initio calculations of structural evolution and conductance of benzene-1,4-dithiol on gold leads, ACS Nano, 5, (2), 2011, p795-804Journal Article, 2011
  • Yu, J.-X., Chen, X.-R., Sanvito, S., Electronic transport across S9 sulfur clusters, Physical Review B - Condensed Matter and Materials Physics, 82, (8), 2010Journal Article, 2010
  • Wang, L., Gao, X., Yan, X., Zhou, J., Gao, Z., Nagase, S., Sanvito, S., Maeda, Y., Akasaka, T., Mei, W.N., Lu, J., Half-metallic sandwich molecular wires with negative differential resistance and sign-reversible high spin-filter efficiency, Journal of Physical Chemistry C, 114, (50), 2010, p21893-21899Journal Article, 2010
  • Toher, C., Sanvito, S., Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions, Physical Review B - Condensed Matter and Materials Physics, 77, (15), 2008Journal Article, 2008
  • Nakamura, H., Yamashita, K., Rocha, A.R., Sanvito, S., Efficient ab initio method for inelastic transport in nanoscale devices: Analysis of inelastic electron tunneling spectroscopy, Physical Review B - Condensed Matter and Materials Physics, 78, (23), 2008Journal Article, 2008
  • Wang, Z., Li, H., Liu, Z., Shi, Z., Lu, J., Suenaga, K., Joung, S.-K., Okazaki, T., Gu, Z., Zhou, J., Gao, Z., Li, G., Sanvito, S., Wang, E., Iijima, S., Mixed low-dimensional nanomaterial: 2D ultranarrow MoS2 inorganic nanoribbons encapsulated in quasi-1D carbon nanotubes, Journal of the American Chemical Society, 132, (39), 2010, p13840-13847Journal Article, 2010
  • Sanvito, S., Surface science: Seeing the spin through, Nature, 467, (7316), 2010, p664-665Journal Article, 2010
  • Shen, X., Sun, L., Yi, Z., Benassi, E., Zhang, R., Shen, Z., Sanvito, S., Hou, S., Spin transport properties of 3d transition metal(ii) phthalocyanines in contact with single-walled carbon nanotube electrodes, Physical Chemistry Chemical Physics, 12, (36), 2010, p10805-10811Journal Article, 2010
  • Archer, T., Hanafin, R., Sanvito, S., Magnetism of CoO polymorphs: Density functional theory and Monte Carlo simulations, Physical Review B - Condensed Matter and Materials Physics, 78, (1), 2008Journal Article, 2008
  • Li, G.Q., Cai, J., Deng, J.K., Rocha, A.R., Sanvito, S., The difference of the transport properties of graphene with corrugation structure and with flat structure, Applied Physics Letters, 92, (16), 2008Journal Article, 2008
  • Fernández-Seivane, L., Fernández-Seivane, F., Oliveira, M.A., Sanvito, S., Ferrer, J., Erratum: On-site approximation for spin-orbit coupling in linear combination of atomic orbitals density functional methods (Journal of Physics Condensed Matter (2006) 18 (7999-8013)), Journal of Physics Condensed Matter, 19, (48), 2007Journal Article, 2007
  • Sanvito, S., Organic electronics: Memoirs of a spin, Nature Nanotechnology, 2, (4), 2007, p204-206Journal Article, 2007
  • Sanvito, S., Organic electronics: Spintronics goes plastic, Nature Materials, 6, (11), 2007, p803-804Journal Article, 2007
  • Jean, N., Sanvito, S., Inelastic transport in molecular spin valves: Calculations using the tight-binding Su-Schrieffer-Heeger model, Physical Review B - Condensed Matter and Materials Physics, 73, (9), 2006Journal Article, 2006
  • García-Suárez, V.M., Rocha, A.R., Bailey, S.W., Lambert, C.J., Sanvito, S., Ferrer, J., Conductance oscillations in zigzag platinum chains, Physical Review Letters, 95, (25), 2005Journal Article, 2005
  • Das Pemmaraju, C., Sanvito, S., Ferromagnetism driven by intrinsic point defects in HfO2, Physical Review Letters, 94, (21), 2005Journal Article, 2005
  • Fernández-Seivane, L., Oliveira, M.A., Sanvito, S., Ferrer, J., On-site approximation for spin-orbit coupling in linear combination of atomic orbitals density functional methods, Journal of Physics Condensed Matter, 18, (34), 2006, p7999-8013Journal Article, 2006
  • Taddei, F., Sanvito, S., Lambert, C.J., Point-contact Andreev reflection in ferromagnet/superconductor ballistic nanojunctions, Journal of Computational and Theoretical Nanoscience, 2, (1), 2005, p132-137Journal Article, 2005
  • Rocha, A.R., Sanvito, S., Asymmetric I-V characteristics and magnetoresistance in magnetic point contacts, Physical Review B - Condensed Matter and Materials Physics, 70, (9), 2004Journal Article, 2004
  • Céspedes, O., Rocha, A.R., Lioret, S., Viret, M., Dennis, C., Gregg, J.F., Van Dijken, S., Sanvito, S., Coey, J.M.D., I - V asymmetry and magnetoresistance in nickel nanoconstrictions, Journal of Magnetism and Magnetic Materials, 272-276, 2004, p1571-1572Journal Article, 2004
  • Sapra, S., Sarma, D.D., Sanvito, S., Hill, N.A., Influence of Quantum Confinement on the Electronic and Magnetic Properties of (Ga,Mn)As Diluted Magnetic Semiconductor, Nano Letters, 2, (6), 2002, p605-608Journal Article, 2002
  • Taddei, F., Sanvito, S., Lambert, C.J., Enhancement of giant magnetoresistance due to spin mixing in magnetic multilayers with a superconducting contact, Physical Review B - Condensed Matter and Materials Physics, 63, (1), 2001, p124041-124044Journal Article, 2001
  • Sanvito, S., Lambert, C.J., Jefferson, J.H., Crossover between the ballistic and diffusive regime of the spin-conductance and giant magnetoresistance in magnetic multilayered nanostructures, Physical Review B - Condensed Matter and Materials Physics, 60, (10), 1999, p7385-7394Journal Article, 1999
  • Tu, X., Wang, H., Shen, Z., Wang, Y., Sanvito, S., Hou, S., Cu-metalated carbyne acting as a promising molecular wire, Journal of Chemical Physics, 145, (24), 2016, p244702-Journal Article, 2016, DOI , TARA - Full Text
  • Xie, Y., Rungger, I., Munira, K., Stamenova, M., Sanvito, S., Ghosh, A.W., Spin Transfer Torque: A Multiscale Picture, Nanomagnetic Devices and Phenomena for Energy-Efficient Computing, 2016, p91-132Journal Article, 2016
  • Liu, Y., Zhang, C., Yuan, X., Lei, T., Wang, C., DiSante, D., Narayan, A., He, L., Picozzi, S., Sanvito, S., Che, R., Xiu, F., Gate-tunable quantum oscillations in ambipolar Cd3 As2 thin films, NPG Asia Materials, 7, (10), 2015Journal Article, 2015
  • A. Filippetti, N. A. Spaldin, and S. Sanvito, Strong correlation and ferromagnetism in (Ga,Mn)As and (Ga,Mn)N., J. Magn. Magn. Mater., Proceedings of the Joint European Magnetic Symposia (JEMS' 04) , Apr 2005, 290-291, 2005, pp1391-1394Conference Paper, 2005, DOI , URL
  • M. S. Ferreira and S. Sanvito, Magnetic proximity effect in carbon nanotubes, J. Magn. Magn. Mater., Proceedings of the Joint European Magnetic Symposia (JEMS' 04) , April 2005,, 290-291, (1), 2005, pp286 - 289Conference Paper, 2005, DOI , URL
  • A. Filippetti, N. A. Spaldin, and S. Sanvito, Self-interaction effects in (Ga,Mn)As and (Ga,Mn)N, Chem. Phys., 309, (1), 2004, p59 - 65Journal Article, 2004, DOI , URL
  • M. Wierzbowska, D. Sanchez-Portal, and S. Sanvito, Different origin of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn)N, Phys. Rev. B, 70, 2004, p235209-Journal Article, 2004, URL
  • J.M.D. Coey and S. Sanvito., The magnetism of carbon, Physics World, November, 2004, p33 - 37Journal Article, 2004, URL
  • A.R. Rocha, V.M. Garcia Suarez, S.W. Bailey, C.J. Lambert, J. Ferrer, and S. Sanvito., Towards molecular spintronics., Nature Materials, 4, 2005, p335 - 339Journal Article, 2005, DOI , URL
  • Smith, J. D., Lowery, M. A., Fell, D., Gallagher, D. J., Nash, G. M., Kemeny, N. E., Young patients with synchronous colorectal liver metastases, Journal of Surgical Oncology, 113, 2016, p473 -- 476Journal Article, 2016
  • Materialism in, editor(s)Werner Bonefeld, Beverley Best, Chris O'Kane , The SAGE Handbook of Frankfurt School Critical Theory, Thousand Oaks, CA, SAGE, 2018, [Sebastian Truskolaski]Book Chapter, 2018
  • Bagherzadeh-Nobari, S. and Kalantarinejad, R. and Elahi, S.M. and Sanvito, S., Computational investigation of label free detection of biomolecules based on armchair graphene nanoribbon, Sensors and Actuators, B: Chemical, 255, 2018, p1276-1284Journal Article, 2018, DOI , URL
  • Jiang, Z. and Wang, H. and Wang, Y. and Sanvito, S. and Hou, S., Tailoring the Polarity of Charge Carriers in Graphene-Porphine-Graphene Molecular Junctions through Linkage Motifs, Journal of Physical Chemistry C, 121, (49), 2017, p27344-27350Journal Article, 2017, DOI , URL
  • Ellis, M.O.A. and Stamenova, M. and Sanvito, S., Multiscale modeling of current-induced switching in magnetic tunnel junctions using ab initio spin-transfer torques, Physical Review B, 96, (22), 2017, p224410-Journal Article, 2017, DOI , URL , TARA - Full Text
  • Zhang, C. and Narayan, A. and Lu, S. and Zhang, J. and Zhang, H. and Ni, Z. and Yuan, X. and Liu, Y. and Park, J.-H. and Zhang, E. and Wang, W. and Liu, S. and Cheng, L. and Pi, L. and Sheng, Z. and Sanvito, S. and Xiu, F., Evolution of Weyl orbit and quantum Hall effect in Dirac semimetal Cd3As2, Nature Communications, 8, (1), 2017, p1272 -Journal Article, 2017, DOI , URL , TARA - Full Text
  • Zhang, C. and Sun, J. and Liu, F. and Narayan, A. and Li, N. and Yuan, X. and Liu, Y. and Dai, J. and Long, Y. and Uwatoko, Y. and Shen, J. and Sanvito, S. and Yang, W. and Cheng, J. and Xiu, F., Evidence for pressure-induced node-pair annihilation in C d3 A s2, Physical Review B, 96, (15), 2017, 155205-Journal Article, 2017, DOI , URL , TARA - Full Text
  • Simoni, J. and Stamenova, M. and Sanvito, S., Ab initio dynamical exchange interactions in frustrated antiferromagnets, Physical Review B, 96, (5), 2017, p054411-Journal Article, 2017, DOI , URL , TARA - Full Text
  • Wang, M. and Wang, Y. and Sanvito, S. and Hou, S., The low-bias conducting mechanism of single-molecule junctions constructed with methylsulfide linker groups and gold electrodes, Journal of Chemical Physics, 147, (5), 2017, 054702-Journal Article, 2017, DOI , URL , TARA - Full Text
  • Nakamura, H. and Rungger, I. and Sanvito, S. and Inoue, N. and Tominaga, J. and Asai, Y., Resistive switching mechanism of GeTe-Sb2Te3interfacial phase change memory and topological properties of embedded two-dimensional states, Nanoscale, 9, (27), 2017, p9386-9395Journal Article, 2017, DOI , URL
  • Jiao, Y. and Ma, F. and Zhang, C. and Bell, J. and Sanvito, S. and Du, A., First-Principles Prediction of Spin-Polarized Multiple Dirac Rings in Manganese Fluoride, Physical Review Letters, 119, (1), 2017, p016403-Journal Article, 2017, DOI , URL , TARA - Full Text
  • Cardona-Serra, S. and Gaita-Ariño, A. and Stamenova, M. and Sanvito, S., Theoretical Evaluation of [VIV(α-C3S5)3]2-as Nuclear-Spin-Sensitive Single-Molecule Spin Transistor, Journal of Physical Chemistry Letters, 8, (13), 2017, p3056-3060Journal Article, 2017, DOI , URL
  • Alekhin, A. and Razdolski, I. and Ilin, N. and Meyburg, J.P. and Diesing, D. and Roddatis, V. and Rungger, I. and Stamenova, M. and Sanvito, S. and Bovensiepen, U. and Melnikov, A., Femtosecond Spin Current Pulses Generated by the Nonthermal Spin-Dependent Seebeck Effect and Interacting with Ferromagnets in Spin Valves, Physical Review Letters, 119, (1), 2017, p017202 -Journal Article, 2017, DOI , URL , TARA - Full Text
  • Shukla, G. and Archer, T. and Sanvito, S., HfO2 and SiO2 as barriers in magnetic tunneling junctions, Physical Review B, 95, (18), 2017, p184410-Journal Article, 2017, DOI , URL , TARA - Full Text
  • Lunghi, A. and Totti, F. and Sessoli, R. and Sanvito, S., The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets, Nature Communications, 8, (14620), 2017, p085126-Journal Article, 2017, DOI , URL , TARA - Full Text
  • Roychoudhury, S. and Sanvito, S., Spin-orbit Hamiltonian for organic crystals from first-principles electronic structure and Wannier functions, Physical Review B, 95, (8), 2017, p085126-Journal Article, 2017, DOI , URL , TARA - Full Text
  • Stamenova, M. and Mohebbi, R. and Seyed-Yazdi, J. and Rungger, I. and Sanvito, S., First-principles spin-transfer torque in CuMnAs|GaP|CuMnAs junctions, Physical Review B, 95, (6), 2017, p060403(R)-Journal Article, 2017, DOI , URL , TARA - Full Text
  • Simoni, J. and Stamenova, M. and Sanvito, S., Ultrafast demagnetizing fields from first principles, Physical Review B, 95, (2), 2017, p024412-Journal Article, 2017, DOI , URL , TARA - Full Text
  • Lunghi, A. and Totti, F. and Sanvito, S. and Sessoli, R., Intra-molecular origin of the spin-phonon coupling in slow-relaxing molecular magnets, Chemical Science, 8, (9), 2017, p6051-6059Journal Article, 2017, DOI , URL , TARA - Full Text
  • Dankert, A. and Pashaei, P. and Kamalakar, M.V. and Gaur, A.P.S. and Sahoo, S. and Rungger, I. and Narayan, A. and Dolui, K. and Hoque, M.A. and Patel, R.S. and De Jong, M.P. and Katiyar, R.S. and Sanvito, S. and Dash, S.P., Spin-Polarized Tunneling through Chemical Vapor Deposited Multilayer Molybdenum Disulfide, ACS Nano, 11, (6), 2017, p6389-6395Journal Article, 2017, DOI , URL
  • El-Mellouhi, F. and Akande, A. and Motta, C. and Rashkeev, S.N. and Berdiyorov, G. and Madjet, M.E.-A. and Marzouk, A. and Bentria, E.T. and Sanvito, S. and Kais, S. and Alharbi, F.H., Solar Cell Materials by Design: Hybrid Pyroxene Corner-Sharing VO4Tetrahedral Chains, ChemSusChem, 10, (9), 2017, p1931-1942Journal Article, 2017, DOI , URL
  • Glenn Moynihan, Stefano Sanvito, and David D. O'Regan, Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials, 2D Materials, 4, (4), 2017, p045018Journal Article, 2017, DOI , TARA - Full Text
  • Edmund Long, Sean O'Brien, Edward A. Lewis, Eric Prestat, Clive Downing, Clotilde S. Cucinotta, Stefano Sanvito, Sarah J. Haigh & Valeria Nicolosi, An in situ and ex situ TEM study into the oxidation of titanium (IV) sulphide, npj 2D Materials and Application, 1, (22), 2017Journal Article, 2017, DOI , TARA - Full Text
  • Stefano Sanvito, Corey Oses, Junkai Xue, Anurag Tiwari, Mario Zic, Thomas Archer, Pelin Tozman, Munuswamy Venkatesan, Michael Coey, Stefano Curtarolo, Accelerated discovery of new magnets in the Heusler alloy family, SCIENCE ADVANCES, 3, (4), 2017, pe1602241Journal Article, 2017, DOI , TARA - Full Text
  • Linda A. Zotti, S. Sanvito, and David D. O'Regan, A simple descriptor for energetics at fcc-bcc metal interfaces, Materials & Design, 142, 2018, p158 - 165Journal Article, 2018, DOI
  • Gabriele Saleh, Chen Xu, Stefano Sanvito, Ab initio surface properties of Ag-Sn alloys: implications for lead-free soldering, Physical Chemistry Chemical Physics, 20, 2018, p4277 - 4286Journal Article, 2018, DOI , TARA - Full Text
  • Cardona-Serra, S., Gaita-Ariño, A., Stamenova, M., Sanvito, S., Theoretical Evaluation of [VIV("-C3S5)3]2- as Nuclear-Spin-Sensitive Single-Molecule Spin Transistor, Journal of Physical Chemistry Letters, 8, (13), 2017, p3056-3060Journal Article, 2017
  • Rotjanapittayakul, W. and Pijitrojana, W. and Archer, T. and Sanvito, S. and Prasongkit, J., Spin injection and magnetoresistance in MoS2-based tunnel junctions using Fe3Si Heusler alloy electrodes, Scientific Reports, 8, (1), 2018, p4779-Journal Article, 2018, DOI , URL , TARA - Full Text
  • Roychoudhury, S. and O'Regan, D.D. and Sanvito, S., Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene, Physical Review B, 97, (20), 2018, p085303-Journal Article, 2018, DOI , URL , TARA - Full Text
  • Wang, M. and Wang, H. and Zhang, G. and Wang, Y. and Sanvito, S. and Hou, S., Effect of molecular conformations on the electronic transport in oxygen-substituted alkanethiol molecular junctions, Journal of Chemical Physics, 148, (18), 2018, p184703-Journal Article, 2018, DOI , URL , TARA - Full Text
  • Park, H. and Alharbi, F.H. and Sanvito, S. and Tabet, N. and El-Mellouhi, F., Searching for Photoactive Polymorphs of CsNbQ3(Q = O, S, Se, Te) with Enhanced Optical Properties and Intrinsic Thermodynamic Stabilities, Journal of Physical Chemistry C, 122, (16), 2018, p8814-8821Journal Article, 2018, DOI , URL
  • Cardona-Serra, S. and Gaita-Arinà o, A. and Navarro-Moratalla, E. and Sanvito, S., Proposal for a Dual Spin Filter Based on [VO(C3S4O)2]2 - Journal of Physical Chemistry C, 122, (11), 2018, p6417-6421Journal Article, 2018, DOI , URL
  • Park, H. and Alharbi, F.H. and Sanvito, S. and Tabet, N. and El-Mellouhi, F., Elucidating the Impact of Chalcogen Content on the Photovoltaic Properties of Oxychalcogenide Perovkskites: NaMO3â^'xQx(M=Nb, Ta; Q=S, Se, Te), ChemPhysChem, 19, (6), 2018, p703-714Journal Article, 2018, DOI , URL
  • Liu, Y. and Tiwari, R. and Narayan, A. and Jin, Z. and Yuan, X. and Zhang, C. and Chen, F. and Li, L. and Xia, Z. and Sanvito, S. and Zhou, P. and Xiu, F., Cr doping induced negative transverse magnetoresistance in C d3 A s2 thin films, Physical Review B, 97, (8), 2018, 085303-Journal Article, 2018, DOI , URL , TARA - Full Text
  • Motta, C. and Sanvito, S., Electron-Phonon Coupling and Polaron Mobility in Hybrid Perovskites from First Principles, Journal of Physical Chemistry C, 122, (2), 2018, p1361-1366Journal Article, 2018, DOI , URL
  • Zhang, Y. and Sanvito, S., First-principles investigation of the thermodynamic stability of MB2materials surfaces (M = Ti/Zr/Hf), Journal of the American Ceramic Society, 2018Journal Article, 2018, DOI , URL
  • Huang, C. and Narayan, A. and Zhang, E. and Liu, Y. and Yan, X. and Wang, J. and Zhang, C. and Wang, W. and Zhou, T. and Yi, C. and Liu, S. and Ling, J. and Zhang, H. and Liu, R. and Sankar, R. and Chou, F. and Wang, Y. and Shi, Y. and Law, K.T. and Sanvito, S. and Zhou, P. and Han, Z. and Xiu, F., Inducing Strong Superconductivity in WTe2by a Proximity Effect, ACS Nano, 12, (7), 2018, p7185-7196Journal Article, 2018, DOI , URL
  • Oses, C., Gossett, E., Hicks, D., Rose, F., Mehl, M.J., Perim, E., Takeuchi, I., Sanvito, S., Scheffler, M., Lederer, Y., Levy, O., Toher, C., Curtarolo, S., AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis, Journal of Chemical Information and Modeling, 2018, p2477 - 2490Journal Article, 2018, DOI
  • Körbel, S., Hlinka, J., Sanvito, S., Electron trapping by neutral pristine ferroelectric domain walls in BiFeO3, Physical Review B, 98, (10), 2018, p100104Journal Article, 2018, DOI , TARA - Full Text
  • Rotjanapittayakul, W., Prasongkit, J., Rungger, I., Sanvito, S., Pijitrojana, W., Archer, T., Search for alternative magnetic tunnel junctions based on all-Heusler stacks, Physical Review B, 98, (5), 2018, 054425Journal Article, 2018, DOI , TARA - Full Text
  • Roychoudhury, S., Sanvito, S., Spin-phonon coupling parameters from maximally localized Wannier functions and first-principles electronic structure: Single-crystal durene, Physical Review B, 98, (12), 2018, p125204Journal Article, 2018, DOI , TARA - Full Text
  • El Mellouhi, F., Alharbi, F.H., Motta, C., Rashkeev, S., Sanvito, S., Kais, S., Alloys and environmental related issues: Toward the computational design of pb-free and stable hybrid materials for solar cells, Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications, 2017, p135-164Journal Article, 2017
  • Zhang C, Ni Z, Zhang J, Yuan X, Liu Y, Zou Y, Liao Z, Du Y, Narayan A, Zhang H, Gu T, Zhu X, Pi L, Sanvito S, Han X, Zou J, Shi Y, Wan X, Savrasov S.Y, Xiu F, Ultrahigh conductivity in Weyl semimetal NbAs nanobelts, Nature Materials, 18, (5), 2019, p482 - 488Journal Article, 2019, DOI , URL , TARA - Full Text
  • Saleh G, Xu C, Sanvito S, Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations, Angewandte Chemie - International Edition, 58, (18), 2019, p6017 - 6021Journal Article, 2019, DOI , URL
  • Droghetti A, Sanvito S, Impurity band magnetism in organic semiconductors, Physical Review B, 99, (9), 2019Journal Article, 2019, DOI , URL , TARA - Full Text
  • Nelson J, Tiwari R, Sanvito S, Machine learning density functional theory for the Hubbard model, Physical Review B, 99, (7), 2019Journal Article, 2019, DOI , URL , TARA - Full Text
  • Zhang C, Zhang Y, Yuan X, Lu S, Zhang J, Narayan A, Liu Y, Zhang H, Ni Z, Liu R, Choi E.S, Suslov A, Sanvito S, Pi L, Lu H.-Z, Potter A.C, Xiu F, Quantum Hall effect based on Weyl orbits in Cd 3 As 2, Nature, 565, (7739), 2019, p331 - 336Journal Article, 2019, DOI , URL
  • Galante M, Ellis M.O.A, Sanvito S, Nontrivial spatial dependence of the spin torques in L10 FePt-based tunneling junctions, Physical Review B, 99, (1), 2019Journal Article, 2019, DOI , URL , TARA - Full Text
  • Zhang C, Nie Y, Sanvito S, Du A, First-Principles Prediction of a Room-Temperature Ferromagnetic Janus VSSe Monolayer with Piezoelectricity, Ferroelasticity, and Large Valley Polarization, Nano Letters, 19, (2), 2019, p1366-1370Journal Article, 2019, DOI , URL , TARA - Full Text
  • Park H, Mall R, Alharbi F.H, Sanvito S, Tabet N, Bensmail H, El-Mellouhi F, Correction: Exploring new approaches towards the formability of mixed-ion perovskites by DFT and machine learning (Physical Chemistry Chemical Physics (2019) DOI: 10.1039/c8cp06528d), Physical Chemistry Chemical Physics, 21, (5), 2019, p2821-Journal Article, 2019, DOI , URL
  • Park H, Mall R, Alharbi F.H, Sanvito S, Tabet N, Bensmail H, El-Mellouhi F, Exploring new approaches towards the formability of mixed-ion perovskites by DFT and machine learning, Physical Chemistry Chemical Physics, 21, (3), 2019, p1078 - 1088Journal Article, 2019, DOI , URL
  • Nerl, H.C. and Pokle, A. and Jones, L. and MÃŒller-Caspary, K. and van den Bos, K.H.W. and Downing, C. and McCarthy, E.K. and Gauquelin, N. and Ramasse, Q.M. and Lobato, I. and Daly, D. and Idrobo, J.C. and Van Aert, S. and Van Tendeloo, G. and Sanvito, S. and Coleman, J.N. and Cucinotta, C.S. and Nicolosi, V., Self-Assembly of Atomically Thin Chiral Copper Heterostructures Templated by Black Phosphorus, Advanced Functional Materials, 29, (37), 2019Journal Article, 2019, DOI , URL , TARA - Full Text
  • Fedwa El-Mellouhi, Mohamed E. Madjet, Golibjon R. Berdiyorov, El Tayeb Bentria, Sergey N. Rashkeev, Sabre Kais, Akinlolu Akande, Carlo Motta, Stefano Sanvito, Fahhad H. Alharbi, Enhancing the electronic dimensionality of hybrid organic"inorganic frameworks by hydrogen bonded molecular cations, Materials Horizons, 2019Journal Article, 2019, DOI , TARA - Full Text
  • Colibaba, Stefana Anais, Körbel, Sabine, Motta, Carlo, El-Mellouhi, Fedwa, Sanvito, Stefano, Interlayer dielectric function of a type-II van der Waals semiconductor: The HfS2/PtS2 heterobilayer, Physical Review Materials, 3, (12), 2019Journal Article, 2019, DOI , TARA - Full Text
  • Nelson, James, Sanvito, Stefano, Predicting the Curie temperature of ferromagnets using machine learning, Physical Review Materials, 3, (10), 2019Journal Article, 2019, DOI , TARA - Full Text
  • Lunghi, Alessandro, Sanvito, Stefano, How do phonons relax molecular spins?, Science Advances, 5, (9), 2019, peaax7163Journal Article, 2019, DOI , TARA - Full Text
  • Lunghi, Alessandro, Sanvito, Stefano, A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes" reactivity, Science Advances, 5, (5), 2019, peaaw2210Journal Article, 2019, DOI , TARA - Full Text
  • Ellis, Matthew O. A., Galante, Mario, Sanvito, Stefano, Role of longitudinal fluctuations in L10 FePt, Physical Review B, 100, (21), 2019Journal Article, 2019, DOI , TARA - Full Text
  • Lunghi, Alessandro, Sanvito, Stefano, Electronic spin-spin decoherence contribution in molecular qubits by quantum unitary spin dynamics, Journal of Magnetism and Magnetic Materials, 487, 2019, p165325Journal Article, 2019, DOI , TARA - Full Text
  • Albino, Andrea, Benci, Stefano, Tesi, Lorenzo, Atzori, Matteo, Torre, Renato, Sanvito, Stefano, Sessoli, Roberta, Lunghi, Alessandro, First-Principles Investigation of Spin"Phonon Coupling in Vanadium-Based Molecular Spin Quantum Bits, Inorganic Chemistry, 58, (15), 2019, p10260-10268Journal Article, 2019, DOI
  • Zhang, Yanhui, Sanvito, Stefano, Interface engineering of graphene nanosheet reinforced ZrB2 composites by tuning surface contacts, Physical Review Materials, 3, (7), 2019Journal Article, 2019, DOI , TARA - Full Text
  • Gabriele Saleh, Chen Xu, Stefano Sanvito, Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations, Angewandte Chemie, 131, (18), 2019, p6078--6082Journal Article, 2019, TARA - Full Text
  • Heesoo Park, Raghvendra Mall, Fahhad H. Alharbi, Stefano Sanvito, Nouar Tabet, Halima Bensmail, Fedwa El-Mellouhi, Learn-and-Match Molecular Cations for Perovskites, The Journal of Physical Chemistry A, 123, (33), 2019, p7323--7334Journal Article, 2019
  • Liang, M. and Ali, A. and Belaidi, A. and Hossain, M.I. and Ronan, O. and Downing, C. and Tabet, N. and Sanvito, S. and EI-Mellouhi, F. and Nicolosi, V., Improving stability of organometallic-halide perovskite solar cells using exfoliation two-dimensional molybdenum chalcogenides, npj 2D Materials and Applications, 4, (1), 2020Journal Article, 2020, DOI , URL , TARA - Full Text
  • Roychoudhury S, Sanvito S, O'Regan DD., Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules., Scientific reports, 10, (1), 2020, p8947Journal Article, 2020, DOI , TARA - Full Text
  • M. Cobelli, M. Galante, S. Gabardi, S. Sanvito, M. Bernasconi, First-Principles Study of Electromigration in the Metallic Liquid State of GeTe and Sb2Te3 Phase-Change Compounds, The Journal of Physical Chemistry C, 124, (17), 2020, p9599--9603Journal Article, 2020, DOI
  • Alessandro Lunghi, Stefano Sanvito, The Limit of Spin Lifetime in Solid-State Electronic Spins, The Journal of Physical Chemistry Letters, 2020Journal Article, 2020, TARA - Full Text
  • Alessandro Lunghi, Stefano Sanvito, Multiple spin"phonon relaxation pathways in a Kramer single-ion magnet, The Journal of Chemical Physics, 153, (17), 2020, p174113Journal Article, 2020, DOI , TARA - Full Text
  • Tang, C., Ostrikov, K., Sanvito, S., Du, A., Prediction of room-temperature ferromagnetism and large perpendicular magnetic anisotropy in a planar hypercoordinate FeB3monolayer, Nanoscale Horizons, 6, (1), 2021, p43-48Journal Article, 2021, DOI
  • Huang, C., Narayan, A., Zhang, E., Xie, X., Ai, L., Liu, S., Yi, C., Shi, Y., Sanvito, S., Xiu, F., Edge superconductivity in multilayer WTe2Josephson junction, National Science Review, 7, (9), 2020, p1468-1475Journal Article, 2020, DOI , TARA - Full Text
  • Tang, C., Zhang, L., Sanvito, S., Du, A., Electric-controlled half-metallicity in magnetic van der Waals heterobilayer, Journal of Materials Chemistry C, 8, (21), 2020, p7034-7040Journal Article, 2020, DOI
  • Zhang, C., Zhang, L., Tang, C., Sanvito, S., Zhou, B., Jiang, Z., Du, A., First-principles study of a Mn-doped In2Se3 monolayer: Coexistence of ferromagnetism and ferroelectricity with robust half-metallicity and enhanced polarization, Physical Review B, 102, (13), 2020Journal Article, 2020, DOI
  • Park, H., Mall, R., Ali, A., Sanvito, S., Bensmail, H., El-Mellouhi, F., Importance of structural deformation features in the prediction of hybrid perovskite bandgaps, Computational Materials Science, 184, 2020Journal Article, 2020, DOI
  • Ali, A., Park, H., Mall, R., Aïssa, B., Sanvito, S., Bensmail, H., Belaidi, A., El-Mellouhi, F., Machine learning accelerated recovery of the cubic structure in mixed-cation perovskite thin films, Chemistry of Materials, 32, (7), 2020, p2998-3006Journal Article, 2020, DOI
  • Lunghi, A., Sanvito, S., Surfing Multiple Conformation-Property Landscapes via Machine Learning: Designing Single-Ion Magnetic Anisotropy, Journal of Physical Chemistry C, 124, (10), 2020, p5802-5806Journal Article, 2020, DOI , TARA - Full Text
  • Vedmedenko, E.Y., Kawakami, R.K., Sheka, D.D., Gambardella, P., Kirilyuk, A., Hirohata, A., Binek, C., Chubykalo-Fesenko, O., Sanvito, S., Kirby, B.J., Grollier, J., Everschor-Sitte, K., Kampfrath, T., You, C.-Y., Berger, A., The 2020 magnetism roadmap, Journal of Physics D: Applied Physics, 53, (45), 2020Journal Article, 2020, DOI , TARA - Full Text
  • Garlatti, E., Tesi, L., Lunghi, A., Atzori, M., Voneshen, D.J., Santini, P., Sanvito, S., Guidi, T., Sessoli, R., Carretta, S., Unveiling phonons in a molecular qubit with four-dimensional inelastic neutron scattering and density functional theory, Nature Communications, 11, (1), 2020Journal Article, 2020, DOI , TARA - Full Text
  • Zhang, Y., Lunghi, A., Sanvito, S., Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2: Machine-learning towards ultra-high temeprature simulation of ZrB2, Acta Materialia, 186, 2020, p467-474Journal Article, 2020, DOI , TARA - Full Text
  • Syam Kumar, Akinlolu Akande , Fedwa El-Mellouhi , Heesoo Park , and Stefano Sanvito, Theoretical investigation of the structural, elastic, electronic, and dielectric properties of alkali-metal-based bismuth ternary chalcogenide, Physical Review Materials, 2020Journal Article, 2020, DOI , TARA - Full Text
  • Qilong Sun, Sohee Kwon, Maria Stamenova, Stefano Sanvito, and Nicholas Kioussis, Electric field modulation of magnetism in ferrimagnetic Heusler heterostructures, Physical Review B, 2020Journal Article, 2020, DOI
  • Peng Jiang, Lili Kang, Hua Hao, Xiaohong Zheng, Zhi Zeng, and Stefano Sanvito, Ferroelectric control of electron half-metallicity in A -type antiferromagnets and its application to nonvolatile memory devices, Physical Review B, 2020Journal Article, 2020, DOI
  • Sabine Körbel and Stefano Sanvito, Photovoltage from ferroelectric domain walls in BiFeO3, Physical Review B, 2020Journal Article, 2020, DOI , TARA - Full Text
  • Zheng, J.-Y., Manning, H.G., Zhang, Y., (...), Sanvito, S., Donegan, J.F. , Synthesis of centimeter-size free-standing perovskite nanosheets from single-crystal lead bromide for optoelectronic devices, Scientific Reports , 9, (1), 2019, p11738-Journal Article, 2019, DOI , TARA - Full Text
  • Dong, R. and Jacob, A. and Bourdais, S. and Sanvito, S., High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers, npj 2D Materials and Applications, 5, (1), 2021Journal Article, 2021, DOI , URL , TARA - Full Text
  • Cobelli, M. and Galante, M. and Gabardi, S. and Sanvito, S. and Bernasconi, M., First-Principles Study of Electromigration in the Metallic Liquid State of GeTe and Sb2Te3 Phase-Change Compounds, Journal of Physical Chemistry C, 124, (17), 2020, p9599-9603Journal Article, 2020, DOI , URL
  • SAPRA, S, SARMA, DD, SANVITO, S, HILL, NA, INFLUENCE OF QUANTUM CONFINEMENT ON THE ELECTRONIC AND MAGNETIC PROPERTIES OF (GA,MN)AS DILUTED MAGNETIC SEMICONDUCTOR, NANO LETTERS, 2, 2002, p605 - 608Journal Article, 2002
  • Nelson J., Tiwari R., Sanvito S., Machine-learning semilocal density functional theory for many-body lattice models at zero and finite temperature, Physical Review B, 103, (24), 2021Journal Article, 2021, DOI , TARA - Full Text
  • Tiwari R., Nelson J., Xu C., Sanvito S., Reactivity of transition-metal alloys to oxygen and sulfur, Physical Review Materials, 5, (8), 2021Journal Article, 2021, DOI , TARA - Full Text
  • Stamenova M., Stamenov P., Mahfouzi F., Sun Q., Kioussis N., Sanvito S., Spin transfer torque in Mn3Ga -based ferrimagnetic tunnel junctions from first principles, Physical Review B, 103, (9), 2021Journal Article, 2021, DOI , URL , TARA - Full Text
  • E Bosoni, S Sanvito, Complex band structure with non-orthogonal basis set: analytical properties and implementation in the SIESTA code, Journal of Physics: Condensed Matter, 2022Journal Article, 2022, DOI , TARA - Full Text
  • Lei Zhang and Cheng Tang and Stefano Sanvito and Yuantong Gu and Aijun Du, Hydrogen-Intercalated 2D Magnetic Bilayer: Controlled Magnetic Phase Transition and Half-Metallicity via Ferroelectric Switching, ACS Applied Materials & Interfaces, 14, (1), 2022, p1800--1806Journal Article, 2022, DOI , TARA - Full Text
  • Heesoo Park, Syam Kumar R, Akinlolu Akande, Stefano Sanvito, Fedwa El-Mellouhi, The rise of Nb - Ta - and Bi-based oxides/chalcogenides for photocatalytic applications, International Journal of Hydrogen Energy, 2022Journal Article, 2022, DOI
  • Shi Li, Yuxuan Jiang, Yongfeng Wang, Stefano Sanvito, Shimin Hou, In Situ Tuning of the Charge-Carrier Polarity in Imidazole-Linked Single-Molecule Junctions, The Journal of Physical Chemistry Letters, 2021, p7596--7604Journal Article, 2021, DOI
  • Heesoo Park, Adnan Ali, Raghvendra Mall, Halima Bensmail, Stefano Sanvito, Fedwa El-Mellouhi, Data-driven enhancement of cubic phase stability in mixed-cation perovskites, Machine Learning: Science and Technology, 2, (2), 2021, p025030Journal Article, 2021, DOI , TARA - Full Text
  • Shi Li, Yudi Wang, Yongfeng Wang, Stefano Sanvito, Shimin Hou, High-Performance Spin Filters Based on 1,2,4,5-Tetrahydroxybenzene Molecules Attached to Bulk Nickel Electrodes, The Journal of Physical Chemistry C, 125, (12), 2021, p6945--6953Journal Article, 2021, DOI , TARA - Full Text
  • Zhang, Y., Sanvito, S., Atomistic simulations of surface reactions in ultra-high-temperature ceramics: O2, H2O and CO adsorption and dissociation on ZrB2 (0001) surfaces, arXiv, 2021Journal Article, 2021, DOI , TARA - Full Text
  • Zhang, Y., Sanvito, S., Atomistic simulations of surface reactions in ultra-high-temperature ceramics: O2, H2O and CO adsorption and dissociation on ZrB2(0001) surfaces, Applied Surface Science, 566, 2021Journal Article, 2021, DOI
  • Jaafar, A., Rungger, I., Sanvito, S., Alouani, M., Effect of a ferromagnetic STM cobalt tip on a single Co-phthalocyanine molecule adsorbed on a ferromagnetic substrate, Physics Open, 9, 2021Journal Article, 2021, DOI , TARA - Full Text
  • Tang, C., Zhang, L., Jiao, Y., Zhang, C., Sanvito, S., Du, A., First-principles prediction of polar half-metallicity and out-of-plane piezoelectricity in two-dimensional quintuple layered cobalt selenide, Journal of Materials Chemistry C, 9, (36), 2021, p12046-12050Journal Article, 2021, DOI , TARA - Full Text
  • Wijethunge, D., Zhang, L., Tang, C., Sanvito, S., Du, A., Interfacing 2D VS2 with Janus MoSSe: Antiferromagnetic electric polarization and charge transfer driven Half-metallicity, Applied Surface Science, 570, 2021Journal Article, 2021, DOI , TARA - Full Text
  • Simoni, J., Sanvito, S., On the conservation of the angular momentum in ultrafast spin dynamics, arXiv, 2021Journal Article, 2021, DOI , TARA - Full Text
  • Jiang, P., Kang, L., Li, Y.-L., Zheng, X., Zeng, Z., Sanvito, S., Prediction of the two-dimensional Janus ferrovalley material LaBrI, Physical Review B, 104, (3), 2021Journal Article, 2021, DOI , TARA - Full Text
  • Dong, R., Lunghi, A., Sanvito, S., Stiffness and atomic-scale friction in superlubricant MoS2 bilayers, The Journal of Physical Chemistry Letters, 14, (26), 2023, 6086"6091Journal Article, 2023, DOI , TARA - Full Text
  • Khatib, R., Kumar, A., Sanvito, S., Sulpizi, M., Cucinotta, C.S., The nanoscale structure of the Pt-water double layer under bias revealed, Electrochimica Acta, 391, 2021Journal Article, 2021, DOI , TARA - Full Text
  • Körbel, S., Hlinka, J., Sanvito, S., Transition between large and small electron polaron at neutral ferroelectric domain walls in BiFeO3, arXiv, 2021Journal Article, 2021, DOI , TARA - Full Text
  • Lin, D., Zhao, Z., Pan, H., Li, S., Wang, Y., Wang, D., Sanvito, S., Hou, S., Using Weakly Supervised Deep Learning to Classify and Segment Single-Molecule Break-Junction Conductance Traces, ChemPhysChem, 22, (20), 2021, p2107-2114Journal Article, 2021, DOI , TARA - Full Text
  • Rocha, A. R., and Sanvito, S., Asymmetric I-V characteristics and magnetoresistance, Phys. Rev. B,, 70, (9), 2004, p235209-Journal Article, 2004, DOI , URL
  • C"espedes, O., Ferreira, M. S., Sanvito, S., Kociak, M.and Coey, J. M. D., Contact induced magnetism in carbon nanotubes., J. Phys.: Condens. Matter, 16, 2004, pL155-L161Journal Article, 2004, DOI , URL
  • Coey, J. M. D. and Sanvito, S., Magnetic semiconductors and half-metals., Journal of Physics D - Applied Physics, 37, 2004, p988-993Journal Article, 2004, DOI , URL
  • Ferreira, M. S. and Sanvito, S., Contact-induced spin polarization in carbon nanotubes., Phys. Rev. B,, 69, (3), 2004, p035407-Journal Article, 2004, DOI , URL
  • Sanvito, S., Ferromagnetism and metallic state in digital (Ga,Mn)as heterostructures., Phys. Rev. B,, 68, (5), 2003, p054425-Journal Article, 2003, DOI , URL
  • Taddei, F., Sanvito, S.and Lambert, C. J., Material-specific spin filtering in ferromagnet/superconductor ballistic nanojunctions., J. Comput. Theor. Nanosci., 2, 2005, p132-Journal Article, 2005, URL
  • Sapra, S., Sarma, D. D., Sanvito, S. and Hill, Nicola A., Influence of quantum confinement on the ferromagnetism of (Ga,Mn)As diluted magnetic semiconductor., Nano Letters, 2, (6), 2002, p605-608Journal Article, 2002, DOI , URL
  • Sanvito, S., Theurich, G. J., and Hill, Nicola A., Density functional calculations for III-V diluted ferromagnetic semiconductors: A review., J. of Superconductivity and Novel Magnetism,, 15, (1), 2002, p85-104Journal Article, 2002, DOI , URL
  • Sanvito, S. and Hill, Nicola A., Ab initio transport theory for digital ferromagnetic heterostructures., Phys. Rev. Lett.,, 87, (26), 2001, p267202Journal Article, 2001, DOI , URL
  • Taddei, F., Sanvito, S. and Lambert, C. J., Spin polarized transport in F/S nanojunctions., J. Low. Temp. Phys.,, 124, (1-2), 2001, p305-320Journal Article, 2001, DOI , URL
  • Sanvito, S. and Hill, Nicola A., Influence of the local as antisite distribution on ferromagnetism in (Ga,Mn)As., Appl. Phys. Lett.,, 78, (22), 2001, p3493Journal Article, 2001, DOI , URL
  • Sanvito, S., Ordej"on, P. and Hill, N. A., First principle study of the origin and nature of ferromagnetism in (Ga,Mn)As., Phys. Rev. B, 63, (16), 2001, p165206Journal Article, 2001, DOI , URL
  • Taddei, F., Sanvito, S. and Lambert, C. J., Enhancement of GMR due to spin-mixing in magnetic multilayers with a superconducting contact., Phys. Rev. B,, 63, (1), 2000, p12404Journal Article, 2000, DOI , URL
  • Sanvito, S. and Hill, Nicola A., Ground state of half-metallic zincblende MnAs., Phys. Rev. B,, 62, (23), 2000, p15553 - 15560Journal Article, 2000, DOI , URL
  • Sanvito, S., Kwon, Y. -K., Tom"anek, D. and Lambert, C. J, Fractional quantum conductance in carbon nanotubes., Phys. Rev. Lett.,, 84, (9), 2000, p1974-7Journal Article, 2000, DOI , URL
  • Sanvito, S., Lambert, C. J. and Jefferson, J. H., Breakdown of the resistor model of CPP-GMR in magnetic multilayered nanostructures., Phys. Rev. B, 61, (20), 2000, p14225 - 14228Journal Article, 2000, DOI , URL
  • Seviour, R., Sanvito, S., Lambert, C. J. and Jefferson, J. H., Anomalous magnetoresistance of magnetic multilayers., J. Phys.: Cond. Matter, 12, 2000, pL621-L626Journal Article, 2000, DOI , URL
  • Sanvito, S., Lambert, C. J. and Jefferson, J. H., Crossover between ballistic and diffusive regime of the spin-conductance and CPP-GMR in magnetic multilayered nanostructures., Phys. Rev. B, 60, (10), 1999, p7385 - 7394Journal Article, 1999, DOI , URL
  • Taddei, F., Sanvito, S., Lambert, C. J.and Jefferson, J. H., Suppression of giant magnetoresistance by a superconducting contact., Phys. Rev. Lett., 82, (24), 1999, p4938 - 4941Journal Article, 1999, DOI , URL
  • Sanvito, S., Lambert, C. J., Jefferson, J. H. and Bratkovsky, A. M., General Green's function formalism for transport calculations with spd-hamiltonians and giant magnetoresistance in Co and Ni based magnetic multilayers., Phys. Rev. B, 59, 1999, p11936Journal Article, 1999, URL
  • Sanvito, S., Lambert, C. J., Jefferson, J. H. and Bratkovsky, A. M., Conductance oscillations in transition metal superlattices., J. Phys.: Cond. Matter, 10, 1998, pL691-L697Journal Article, 1998, DOI , URL
  • Del Giudice, E., Mele, R., Preparata, G., Sanvito, S. and Fontana, F., A further look at waveguide lasers., IEEE J. Quant. Elect., 34, (12), 1998, p2403-2408Journal Article, 1998, DOI , URL , TARA - Full Text
  • Computational Spintronics in highly confined systems, volume 42-46 in, editor(s)PIETRO VINCENZINI, ALESSANDRO LAMI, FRANCESCO ZERBETTO , Advances in Science and Technology, Faenza (Italy), Techna Group Publishers, 2004, pp313 - 320, [Sanvito, S. and Rocha, A. R.]Book Chapter, 2004
  • Ab initio methods for spin transport at nanoscale level. in, Handbook of Computational Nanotechnology, Stevenson Ranch, California, American Scientific Publishers, 2004, [Sanvito, S.]Book Chapter, 2004
  • Quantum transport in inhomogeneous multi-wall nanotubes. in, editor(s)D. Tom"anek and R. J. Enbody , Science and Application of Nanotubes, New York, Kluwer Academic Publishing/Plenum Press, 2000, [Sanvito, S., Kwon, Y. -K., Tom"anek, D. and Lambert, C. J.]Book Chapter, 2000
  • Sanvito. S., Giant Magnetoresistance and Quantum Transport in Magnetic Hybrid Nanostructures., University of Lancaster, 1999Thesis, 1999
  • Sanvito, S., QED Coherence in Ferromagnetic Nanoparticles, University of Milan,, 1994Thesis, 1994
  • Sanvito, S., (Ga,Mn)As/AlAs digital ferromagnetic heterostructures, J. Magn. Magn. Matter., Proceedings of the International Conference on Magnetism (ICM 2003) , 272-276, 2004, ppe1583 - e1584Conference Paper, 2004, DOI , URL
  • C"espedes, O., Rocha, A.R., Lioret, S., Viret, M., Dennis, C., Gregg, J.F., van Dijken, S., Sanvito, S., Coey, J.M.D., I-V asymmetry and magnetoresistance in nickel nanoconstrictions., J. Magn. Magn. Matter., Proceedings of the International Conference on Magnetism (ICM 2003) , May 2004, 272-276, (1), 2004, pp1571 - 1572Conference Paper, 2004, DOI , URL
  • Sanvito, S., Hill, Nicola A., First principle study of intrinsic defects in (Ga,Mn)As., 242-245, (1), J. Magn. Magn. Mater., 2002, pp441-446Conference Paper, 2002, DOI , URL
  • Sanvito, S. and Hill, Nicola A. , Prediction of enhanced ferromagnetism in (Ga,Mn)As by intrinsic defect manipulation., J. Magn. Magn. Mater., 238, (2-3), 2002, pp252-257Conference Paper, 2002, DOI , URL
  • Sanvito, S., Lambert, C. J., and Jefferson, J. H. , Systematic study of ballistic GMR in magnetic multilayers through the 3d, 4d and 5d transition metals., J. Magn. Magn. Mater, 203, (1-3), 1999, pp105-107Conference Paper, 1999, DOI , URL
  • Sanvito, S., Lambert, C. J., and Jefferson, J. H., GMR in 3d, 4d and 5d transition metal multilayers., J. Magn. Magn. Mater, 196-197, (1), 1999, pp101-103Conference Paper, 1999, DOI , URL
  • Sanvito, S., Ab-initio spin transport at the nanoscale, XIV Worlshop on computational materials science, Geremeas (Italy), September 2004, 2004Invited Talk, 2004
  • Sanvito, S., 'Computational Spintronics in highly confined systems', 3rd International Conference on Computational Modeling and simulation of materials, Acireale (Italy), June 2004, 2004Invited Talk, 2004
  • Sanvito, S., 'Are (Ga,Mn)As and (Ga,Mn)N really different ?', Psi-K workshop on Diluted Magnetic Semiconductors, Lyon (France), June 2003, 2003Invited Talk, 2003
  • Sanvito, S., 'Electronic Structures, properties and modeling of CNT', 2002Invited Talk, 2002
  • Sanvito, S., 'Electronic Structures, properties and modeling of CNT', Molecular Electronics and Nanotechnology Summer School 2002, Trinity College Dublin, September 2002, 2002Invited Talk, 2002
  • Sanvito, S., 'Diluted magnetic semiconductors for Spintronics applications', TFDOM-3: Magnetic Devices based on thin film multilayers, Trinity College Dublin, July 2002, 2002Invited Talk, 2002
  • Sanvito, S., 'Ab-initio transport in digital ferromagnetic heterostructures', 2002 Electronic Materials Conference, University of California Santa Barbara, June 2002, 2002Invited Talk, 2002
  • Sanvito, S., 'Exchange constants in diluted magnetic semiconductors from first principles', WIS-UCSB-EPFL-ETHZ Meeting, 2001, Lausanne (Switzerland), September 2001, 2001Invited Talk, 2001
  • Sanvito, S., 'First principle study of structural, electronic and transport properties of (Ga,Mn)As based heterostructures', Joint European Magnetic Symposia, 2001, Grenoble (France), August 2001, 2001Invited Talk, 2001
  • Sanvito, S., 'Systematic Study of Ballistic GMR and Conductance in Magnetic Multilayers through the 3d, 4d, and 5d Transition Metals', TMR Meeting 1998 'Phase Coherent Dynamics of Hybrid Nanostructures', Ioannina (Greece), May 1998, 1998Invited Talk, 1998
  • Sanvito, S., Computational Spintronics at the Molecular Level, 2004, -Miscellaneous, 2004
  • Sanvito, S., New spin may give super-fast chips, 2003, -Miscellaneous, 2003
  • Sanvito, S., Carbon nanotubes go magnetic, 2004, -Miscellaneous, 2004
  • Sanvito, S., Fractional effects in nanotubes explained, 2002, -Miscellaneous, 2002
  • Wang, Y. and Pan, H. and Lin, D. and Li, S. and Wang, Y. and Sanvito, S. and Hou, S., Robust covalent pyrazine anchors forming highly conductive and polarity-tunable molecular junctions with carbon electrodes, Physical Chemistry Chemical Physics, 24, (35), 2022, p21337-21347Journal Article, 2022, DOI , URL
  • Jiang, Y. and Wang, Y. and Sanvito, S. and Hou, S., Density Functional Study on the Deprotonation and Binding Mechanism of Imidazole on Gold Electrodes in an Aqueous Environment, Journal of Physical Chemistry C, 126, (30), 2022, p12424-12434Journal Article, 2022, DOI , URL
  • Nelson, J. and Coopmans, L. and Kells, G. and Sanvito, S., Data-driven time propagation of quantum systems with neural networks, Physical Review B, 106, (4), 2022Journal Article, 2022, DOI , URL , TARA - Full Text
  • Cobelli, M. and Cahalane, P. and Sanvito, S., Local inversion of the chemical environment representations, Physical Review B, 106, (3), 2022Journal Article, 2022, DOI , URL , TARA - Full Text
  • Domina, M. and Cobelli, M. and Sanvito, S., Spectral neighbor representation for vector fields: Machine learning potentials including spin, Physical Review B, 105, (21), 2022Journal Article, 2022, DOI , URL , TARA - Full Text
  • Shukla, G. and Sanvito, S. and Lee, G., Fe- and Co-based magnetic tunnel junctions with AlN and ZnO spacers, Physical Review B, 105, (18), 2022Journal Article, 2022, DOI , URL , TARA - Full Text
  • Noh, S. and Sanvito, S. and Shin, M., DFT-NEGF Simulation Study of Co2FeAl-MgO-Co2FeAl Magnetic Tunnel Junctions under Biaxial Strain, IEEE Transactions on Magnetics, 58, (5), 2022Journal Article, 2022, DOI , URL
  • Simoni, J. and Sanvito, S., Conservation of angular momentum in ultrafast spin dynamics, Physical Review B, 105, (10), 2022Journal Article, 2022, DOI , URL , TARA - Full Text
  • Lunghi, A. and Sanvito, S., Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations, Nature Reviews Chemistry, 2022Journal Article, 2022, DOI , TARA - Full Text
  • Zhang, L. and Tang, C. and Sanvito, S. and Du, A., Purely one-dimensional ferroelectricity and antiferroelectricity from van der Waals niobium oxide trihalides, npj Computational Materials, 7, (1), 2021Journal Article, 2021, DOI , URL
  • Zhang, Y. and Sanvito, S., Atomistic simulations of surface reactions in ultra-high-temperature ceramics: O2, H2O and CO adsorption and dissociation on ZrB2(0001) surfaces, Applied Surface Science, 566, (150622), 2021Journal Article, 2021, DOI , URL
  • Zhang, Y. and Lunghi, A. and Sanvito, S., Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2: Machine-learning towards ultra-high temeprature simulation of ZrB2, Acta Materialia, 186, 2020, p467-474Journal Article, 2020, DOI , URL
  • Gambini, L. and Mullarkey, T. and Jones, L. and Sanvito, S., Machine-learning approach for quantified resolvability enhancement of low-dose STEM data, Machine Learning: Science and Technology, 4, (1), 2023Journal Article, 2023, DOI , URL , TARA - Full Text
  • Tang, C. and Zhang, L. and Sanvito, S. and Du, A., Enabling Room-Temperature Triferroic Coupling in Dual Transition-Metal Dichalcogenide Monolayers Via Electronic Asymmetry, Journal of the American Chemical Society, 145, (4), 2023, p2485-2491Journal Article, 2023, DOI , URL
  • Tyagi, N. and Jha, K.K. and Jaiswal, N.K. and Srivastava, P. and Sanvito, S., Designing nanoscale organic interconnects via sp2/sp3 fluorine functionalized armchair graphene nanoribbons, Materials Science and Engineering B: Solid-State Materials for Advanced Technology, 288, (116153), 2023Journal Article, 2023, DOI , URL
  • Michelangelo Domina, Urvesh Patil, Matteo Cobelli, Stefano Sanvito, The Jacobi-Legendre potential, 2022Journal Article, 2022, TARA - Full Text
  • Simeon A. Abolade, Shittu B. Akinpelu, David O. Obada, Syam Kumar R, Fedwa El-Mellouhi, Stefano Sanvito, Akinlolu Akande, Abinitio study of alkali-metal-based bismuth selenides ( ABiSe2 ; A = K, Na) for photovoltaic and thermoelectric applications, Physical Review Materials, 8, (1), 2024Journal Article, 2024, DOI
  • Luke P. J. Gilligan, Matteo Cobelli, Valentin Taufour, Stefano Sanvito, Author Correction: A rule-free workflow for the automated generation of databases from scientific literature, npj Computational Materials, 10, (1), 2024Journal Article, 2024, DOI , URL
  • Luke P. J. Gilligan, Matteo Cobelli, Valentin Taufour, Stefano Sanvito, A rule-free workflow for the automated generation of databases from scientific literature, npj Computational Materials, 9, (1), 2023Journal Article, 2023, DOI , URL
  • M. Minotakis, H. Rossignol, M. Cobelli, S. Sanvito, Machine-learning surrogate model for accelerating the search of stable ternary alloys, Physical Review Materials, 7, (9), 2023Journal Article, 2023, DOI
  • M. Domina, U. Patil, M. Cobelli, S. Sanvito, Cluster expansion constructed over Jacobi-Legendre polynomials for accurate force fields, Physical Review B, 108, (9), 2023Journal Article, 2023, DOI , TARA - Full Text
  • Joshua F. Belot, Valentin Taufour, Stefano Sanvito, Gus L. W. Hart, Machine learning predictions of high-Curie-temperature materials, Applied Physics Letters, 123, (4), 2023Journal Article, 2023, DOI
  • Bruno Focassio, Michelangelo Domina, Urvesh Patil, Adalberto Fazzio, Stefano Sanvito, Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations, npj Computational Materials, 9, (1), 2023Journal Article, 2023, DOI , TARA - Full Text
  • Yuxuan Jiang, Shi Li, Yudi Wang, Haoyang Pan, Yongfeng Wang, Stefano Sanvito, Shimin Hou, Does a Blatter Radical Retain Its Open-Shell Character When Incorporated into Gold"Molecule"Gold Junctions?, The Journal of Physical Chemistry C, 127, (19), 2023, p9268-9277Journal Article, 2023, DOI
  • Domina, M., Cobelli, M., Sanvito, S., A spectral-neighbour representation for vector fields: machine-learning potentials including spin, arXiv, 2022Journal Article, 2022
  • Cobelli, M., Cahalane, P., Sanvito, S., Inversion of the chemical environment representations, arXiv, 2022Journal Article, 2022
  • Lunghi, A., Sanvito, S., The limit of spin lifetime in solid-state electronic spins, arXiv, 2020Journal Article, 2020
  • Cormac Toher, Corey Oses, David Hicks, Eric Gossett, Frisco Rose, Pinku Nath, Demet Usanmaz, Denise C. Ford, Eric Perim, Camilo E. Calderon, Jose J. Plata, Yoav Lederer, Michal Jahnátek, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kevin Rasch, Roman V. Chepulskii, Richard H. Taylor, Geena Gomez, Harvey Shi, Andrew R. Supka, Rabih Al Rahal Al Orabi, Priya Gopal, Frank T. Cerasoli, Laalitha Liyanage, Haihang Wang, Ilaria Siloi, Luis A. Agapito, Chandramouli Nyshadham, Gus L. W Hart, Jesús Carrete, Fleur Legrain, Natalio Mingo, Eva Zurek, Olexandr Isayev, Alexander Tropsha, Stefano Sanvito, Robert M. Hanson, Ichiro Takeuchi, Michael J. Mehl, Aleksey N. Kolmogorov, Kesong Yang, Pino D"Amico, Arrigo Calzolari, Marcio Costa, Riccardo De Gennaro, Marco Buongiorno Nardelli, Marco Fornari, Ohad Levy, Stefano Curtarolo, The AFLOW Fleet for Materials Discovery, Handbook of Materials Modeling, 2019, p1--28Journal Article, 2019
  • Hantao Sun, Xunshan Liu, Yanjie Su, Bing Deng, Hailin Peng, Silvio Decurtins, Stefano Sanvito, Shi-Xia Liu, Shimin Hou, Jianhui Liao, Dirac-cone induced gating enhancement in single-molecule field-effect transistors, Nanoscale, 11, (27), 2019, p13117--13125Journal Article, 2019
  • Zhang, Y., Sanvito, S., Interface engineering of graphene nanosheet reinforced ZrB2 composites by tuning surface, arXiv, 2019Journal Article, 2019
  • Huang, C., Narayan, A., Zhang, E., Liu, S., Yi, C., Shi, Y., Sanvito, S., Xiu, F., Observation of Edge States in Multilayer WTe2, arXiv, 2019Journal Article, 2019
  • Lunghi, A., Sanvito, S., Spin-phonon relaxation in molecular qubits from first principles spin dynamics, arXiv, 2019Journal Article, 2019
  • Khatib, R., Kumar, A., Sanvito, S., Sulpizi, M., Cucinotta, C.S., The nanoscale structure of the Pt-water double layer under bias revealed, arXiv, 2019Journal Article, 2019
  • Galante, M., Ellis, M.O.A., Sanvito, S., Non-trivial spatial dependence of the spin torques in L10 FEPT-based tunnelling junctions, arXiv, 2018Journal Article, 2018
  • Roychoudhury, S., Sanvito, S., Spin-phonon coupling parameters from maximally localized Wannier functions and first principles electronic structure: The case of durene single crystal, arXiv, 2018Journal Article, 2018
  • Roychoudhury, S., Sanvito, S., Regan, D.D.O., XDFT: An efficient first-principles method for neutral excitations in molecules, arXiv, 2018Journal Article, 2018
  • Žic, M., Archer, T., Sanvito, S., Designing magnetism in Fe-based Heusler alloys: A machine learning approach, arXiv, 2017Journal Article, 2017
  • Cardona-Serra, S., Gaita-Ariño, A., Navarro-Moratalla, E., Sanvito, S., Proposal for a dual spin filter based on [VO(C3S4O)2]2-, arXiv, 2017Journal Article, 2017
  • Toher, C., Oses, C., Hicks, D., Gossett, E., Rose, F., Nath, P., Usanmaz, D., Ford, D.C., Perim, E., Calderon, C.E., Plata, J.J., Lederer, Y., Jahnátek, M., Setyawan, W., Wang, S., Xue, J., Rasch, K., Chepulskii, R.V., Taylor, R.H., Gomez, G., Shi, H., Supka, A.R., Al Orabi, R.A.R., Gopal, P., Cerasoli, F.T., Liyanage, L., Wang, H., Siloi, I., Agapito, L.A., Nyshadham, C., Hart, G.L.W., Carrete, J., Legrain, F., Mingo, N., Zurek, E., Isayev, O., Tropsha, A., Sanvito, S., Hanson, R.M., Takeuchi, I., Mehl, M.J., Kolmogorov, A.N., Yang, K., D'Amico, P., Calzolari, A., Costa, M., De Gennaro, R., Nardelli, M.B., Fornari, M., Levy, O., Curtarolo, S., The AFLOW fleet for materials discovery, arXiv, 2017Journal Article, 2017
  • Yuan, X., Zhang, C., Liu, Y., Narayan, A., Song, C., Shen, S., Sui, X., Xu, J., Yu, H., An, Z., Zhao, J., Sanvito, S., Yan, H., Xiu, F., Observation of quasi-two-dimensional dirac fermions in zrte5, NPG Asia Materials, 8, (11), 2016Journal Article, 2016
  • Murat, A., Rungger, I., Sanvito, S., Schwingenschlögl, U., Mechanism of H<inf>2</inf>O-Induced Conductance Changes in AuCl<inf>4</inf>-Functionalized CNTs, Journal of Physical Chemistry C, 119, (17), 2015, p9568-9573Journal Article, 2015
  • Motta, C., El-Mellouhi, F., Kais, S., Tabet, N., Alharbi, F., Sanvito, S., Revealing the role of organic cations in hybrid halide perovskite CH<inf>3</inf> NH<inf>3</inf>PbI<inf>3</inf>, Nature Communications, 6, 2015Journal Article, 2015
  • Hurley, A., Baadji, N., Sanvito, S., Spin inelastic electron spectroscopy for single magnetic atoms, Fundamentals of Picoscience, 2013, p271-492Journal Article, 2013
  • Caffrey, N.M., Fritsch, D., Archer, T., Sanvito, S., Ederer, C., Spin-filtering efficiency of ferrimagnetic spinels CoFe2O 4 and NiFe2O4, Physical Review B - Condensed Matter and Materials Physics, 87, (2), 2013Journal Article, 2013
  • Chi", V., Droghetti, A., Isai, R., Morari, C., Rungger, I., Sanvito, S., DFT structural investigation on Fe(1,10-phenanthroline)2 (NCS)2 spin crossover molecule, AIP Conference Proceedings, 1565, 2013, p57-62Journal Article, 2013
  • Dolui, K., Rungger, I., Sanvito, S., Origin of the n-type and p-type conductivity of MoS2 monolayers on a SiO2 substrate, Physical Review B - Condensed Matter and Materials Physics, 87, (16), 2013Journal Article, 2013
  • Kurt, H., Baadji, N., Rode, K., Venkatesan, M., Stamenov, P., Sanvito, S., Coey, J.M.D., Magnetic and electronic properties of D022-Mn3Ge (001) films, Applied Physics Letters, 101, (13), 2012Journal Article, 2012
  • Sanvito, S., Ordejón, P., Hill, N.A., First-principles study of the origin and nature of ferromagnetism in Ga1-xMnxAs, Physical Review B - Condensed Matter and Materials Physics, 63, (16), 2001, p1652061-16520613Journal Article, 2001
  • Sanvito, S., Ordejón, P., Hill, N.A., First-principles study of the origin and nature of ferromagnetism in Ga1"xMnxAs, Physical Review B - Condensed Matter and Materials Physics, 63, (16), 2001Journal Article, 2001
  • Sanvito, S., Lambert, C.J., General green"s-function formalism for transport calculations with (formula presented) hamiltonians and giant magnetoresistance in co- and ni-based magnetic multilayers, Physical Review B - Condensed Matter and Materials Physics, 59, (18), 1999, p11936-11948Journal Article, 1999
  • Gokaran Shukla, Avijeet Ray, Hasan M. Abdullah, Shubham Tyagi, Aurelien Manchon, Stefano Sanvito and Udo Schwingenschlög, ZnSe and ZnTe as tunnel barriers for Fe-based spin valves, Physical Chemistry Chemical Physics, 25, 2023, p13533 - 13541Journal Article, 2023, DOI
  • Lei Zhang, Cheng Tang, Stefano Sanvito and Aijun Du, Highly Degenerate 2D Ferroelectricity in Pore Decorated Covalent/Metal Organic Frameworks,, Materials Horizon, 10, 2023, p2599-2608Journal Article, 2023, DOI
  • Yanhui Zhang, Yunkai Zhou, Limin Wang and Stefano Sanvito, Metastable high entropy alloy of TiZrHfTa with glass-like characteristics at low temperatures,, Acta Materialia, 255, 2023, p119031-Journal Article, 2023, DOI
  • Anita Halder, Sumanta Bhandary, David D. O"Regan, Stefano Sanvito and Andrea Droghetti, A theoretical perspective on the modification of the magnetocrystalline anisotropy at molecule-cobalt interfaces, Physical Review Materials, 7, 2023, p064409 -Journal Article, 2023, DOI
  • Yudi Wang, Haoyang Pan, Yuxuan Jiang, Jie Li, Dongying Lin, Shi Li, Yongfeng Wang, Stefano Sanvito and Shimin Hou, High-performance molecular spin filters based on a square-planar four-coordinate Fe complex and covalent pyrazine anchoring groups, Journal of Materials Chemistry C, 12, 2024, p1297-1308Journal Article, 2024, DOI
  • Cian Gabbett, Luke Doolan, Kevin Synnatschke, Laura Gambini, Emmet Coleman, Adam G. Kelly, Shixin Liu, Eoin Caffrey, Jose Munuera, Catriona Murphy, Stefano Sanvito, Lewys Jones and Jonathan N. Coleman, Quantitative analysis of printed nanostructured networks using high-resolution 3D FIB-SEM nanotomography,, Nature Communications, 15, 2024, p278-Journal Article, 2024, DOI
  • Hugo Rossignol, Michail Minotakis, Matteo Cobelli and Stefano Sanvito, Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams, Journal of Chemical Information and Modeling, 2024Journal Article, 2024, DOI
  • V.M. Garcýa-Suarez, A.R. Rocha, S.W. Bailey, C.J. Lambert, S. Sanvito, and J. Ferrer, Single-channel conductance of H2 molecules attached to platinum or palladium electrodes., Phys. Rev. B, 72, 2005, p045437-Journal Article, 2005, DOI , URL
  • C. Das Pemmaraju and S. Sanvito, HfO2: a new direction for intrinsic defect driven ferromagnetism, Phys. Rev. Lett., 94, 2005, p217205-Journal Article, 2005, URL
  • F. Iikawa, M.J.S.P.Brasil, C. Adriano, O.D.D. Couto, C. Giles, P.V. Santos, L.Daerwitz, I. Rungger, and S. Sanvito., Lattice distortion effects on the magneto-structural phase transition of MnAs., Phys. Rev. Lett., 95, (7), 2005, p077205-Journal Article, 2005, DOI , URL , TARA - Full Text
  • M. Stamenova, S. Sanvito, and T. Todorov., Current-driven magnetic rearrangements in spin-polarized point contacts., Phys. Rev. B, 72, 2005, p134407-Journal Article, 2005, DOI , URL
  • C. Toher, A. Filippetti, S. Sanvito, and K. Burke., Self-interaction errors in density functional calculations of electronic transport, Phys. Rev. Lett., 95, 2005, p146402-Journal Article, 2005
  • V.M. Garc"ýa-Su"arez, A.R. Rocha, S.W. Bailey, C.J. Lambert, S. Sanvito, and J. Ferrer., Conductance oscillations in zigzag platinum chains - suppression of parity effects., Phys. Rev. Lett., 95, 2005, p256804-Journal Article, 2005, DOI , URL
  • A.R. Rocha, V.M. Garcia Suarez, S.W. Bailey, C.J. Lambert, J. Ferrer, and S. Sanvito., Spin and Molecular Electronics in Atomically-Generated Orbital Landscapes., Phys. Rev. B,, 73, 2006, p085414-Journal Article, 2006, DOI , URL
  • N. Jean and S.Sanvito., Inelastic transport in molecular spin valves., Phys. Rev. B, 73, 2006, p094433-Journal Article, 2006, DOI , URL
  • M. Stamenova, S. Sahoo, C. G. S"anchez, T. N. Todorov, and S. Sanvito., Magnetomechanical interplay in spin-polarized point contacts., Phys. Rev. B, 73, 2006, p094439-Journal Article, 2006, DOI , URL
  • Govender P, McAuley G, Hamilton S, Bladder Watch, Canadian Association of Radiology Journal, 56, (3), 2005, p177 - 177Journal Article, 2005
  • V. Nicolosi, P. D. Nellist, S. Sanvito, E. C. Cosgriff, S. Krishnamurthy, W. J. Blau, M. L. H. Green, D. Vengust, D. Dvorsek, D. Mihailovic, G. Compagnini, J. Sloan, V. Stolojan, J. D. Carey, S. J. Pennycook, J. N. Coleman, Observation of van der Waals driven self-assembly of MoSI nanowires into a low-symmetry structure using aberration-corrected electron microscopy , Advanced Materials , 19 , (4), 2007, p543 - 547Journal Article, 2007, DOI
  • C. Sanchez, M. Stamenova, S. Sanvito, D.R. Bowler, A.P. Horsfield, and T. Todorov, Molecular conduction: Do time-dependent simulations tel l you more than the Landauer approach?, J. Chem. Phys., 124, (21), 2006, p214708-Journal Article, 2006, DOI , URL
  • C. O'Reilly, S. Sanvito, F.M.F. Rhen, P. Stamenov, and J.M.D. Coey, Magnetization of electrodeposited nickel: Role of interstitial carbon, J. Appl. Phys, 99, 2006, p08J301-Journal Article, 2006, DOI , URL
  • S. Sanvito and A.R. Rocha, Molecular-Spintronics: the art of driving spin through molecules, J. Comput. Theor. Nanosci., 3, 2006, p624-Journal Article, 2006, URL
  • I. Rungger and S. Sanvito, Ab initio study on the magnetostructural properties of MnAs, Phys. Rev. B, 74, 2006, p024429Journal Article, 2006, DOI , URL , TARA - Full Text
  • L. Fern ìandez Seivane, M.A. Oliveira, S. Sanvito, and J. Ferrer, On-site approximation for spin-orbit interaction in DFT, J. Phys.: Condens. Matter, 18, 2006, p7999-Journal Article, 2006, DOI , URL
  • C. Das Pemmara ju, T. Archer, D. S ìanchez-Portal, and S. Sanvito, Atomic-orbital-based approximate self-interaction correction scheme for molecules and solids, Phys. Rev. B, 75, 2006, 045101-Journal Article, 2006, DOI , URL
  • S. Athanasopoulos, S. W. Bailey, J. Ferrer, V. M. Garcia Su ìarez, C. J. Lambert, A. R. Rocha, and S. Sanvito , Giant Magnetoresistance of Nickel-contacted Carbon Nanotubes, J. Phys.: Condens. Matter, 19, 2007, 042201-Journal Article, 2007, DOI , URL
  • V. Nicolosi, P.D. Nellist, S. Sanvito, E.C. Cosgriff, S. Krishnamurthy, W.J. Blau, M.L.H. Green, D. Vengust, D. Dvorsek, D. Mihailovic, G. Compagnini, J. Sloan, V. Stolo jan, J.D. Carey, S.J. Pennycook, and J.N. Coleman, Observation of van der Waals driven self-assembly of MoSI nanowires into a low symmetry structure using aberration corrected electron microscopy, Adv. Mater, 19, 2007, p543-Journal Article, 2007
  • S. Sanvito, Memoirs of a spin., Nature Nanotech, 2, 2007, p204-Journal Article, 2007
  • A.R. Rocha and S. Sanvito, Resonant magnetoresistance in organic spin-valves., J. Appl. Phys, 101, 2007, p09B102-Journal Article, 2007, URL
  • C. Das Pemmara ju, T. Archer, R. Hanafin, and S. Sanvito, Investigation of n-type donor defects in Co doped ZnO , J. Magn. Magn. Mater, Proceedings of the Joint European Magnetic Symposia , September 2007, 316, (2), 2007, ppe185 - e187Conference Paper, 2007, DOI , URL
  • R. Hanafin and S. Sanvito, Monte Carlo simulations of donor band exchange in (Zn,Co)O, J. Magn. Magn. Mater., Proceedings of the Joint European Magnetic Symposia , September 2007, 316, (2), 2007, pp218 - 220Conference Paper, 2007, DOI , URL
  • I. Rungger, A.R. Rocha, O. Mryasov, O. Heinonen, and S. Sanvito, Electronic Transport through Fe/MgO/Fe(100) Tunnel Junctions, J. Magn. Magn. Mater., Proceedings of the Joint European Magnetic Symposia , Sept 2007, 316, 2007, pp481 - 483Conference Paper, 2007, DOI , URL
  • T. Archer, C. Das Pemmara ju, and S. Sanvito, Magnetic properties of ZrO$_2$ diluted magnetic semiconductors, J. Magn. Magn. Mater, Proceedings of the Joint European Magnetic Symposia , 316, (2), 2007, ppe188 - e190Conference Paper, 2007, DOI , URL
  • M. Stamenova, S. Sahoo, T.N. Todorov, and Stefano Sanvito, Structure-related effects on the domain wall migration in atomic point contacts, J. Magn. Magn. Mater, Proceedings of the Joint European Magnetic Symposia , 2007, 316, (2), 2007, ppe934 - e936Conference Paper, 2007, DOI , URL
  • A. Akande and S. Sanvito, Exchange parameters from approximate self-interaction correction scheme, J. Chem. Phys., 127, 2007, p034112-Journal Article, 2007, URL
  • Jing Ning, Zekan Qian, Rui Li, Shimin Hou, A. R. Rocha, and S. Sanvito, Effect of the continuity of the π-conjugation on the conductance of ruthenium-octene-ruthenium molecular junctions, J. Chem. Phys., 126, 2007, p174706-Journal Article, 2007, DOI , URL
  • C. Toher and S. Sanvito, Efficient Atomic Self-Interaction Correction Scheme for Nonequilibrium Quantum Transport, Phys. Rev. Lett., 99, 2007, p056801-Journal Article, 2007, URL
  • Jing Ning, Rui Li, Xin Shen, Zekan Qian, Shimin Hou, A.R. Rocha and S. Sanvito, First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction, Nanotechnology, 18, 2007, p345203-Journal Article, 2007
  • C. Toher and S. Sanvito., Effects of self-interaction corrections on the transport properties, Phys. Rev. B, 77, 2008, p155402Journal Article, 2008, URL
  • Chaitanya Das Pemmaraju, S. Sanvito, and K. Burke. , Polarizability of molecular chains: A self-interaction correction approach. , Phys. Rev. B, 77, 2008, p121204(R)Journal Article, 2008, DOI , URL
  • M. Stamenova, T.N. Todorov, and S. Sanvito, Newtonian origin of the spin motive force in ferromagnetic atomic wires, Phys. Rev. B, 77, 2008, p054439Journal Article, 2008, URL
  • S. Sanvito., Spintronics goes plastic, Nature Materials (News & Views), , 6, 2007, p903Journal Article, 2007, DOI , URL
  • S. Sanvito. , Injecting and controlling spins in organic materials., J. Mater. Chem, 17, 2007, p4455Journal Article, 2007, DOI , URL
  • A. R. Rocha, T. Archer, and S. Sanvito. , Search for magnetoresistance in excess of 1000% in Ni point contacts: Density functional calculations., Phys. Rev. B, 76, 2007, p054435Journal Article, 2007, DOI , URL
  • S. Sanvito., Memoirs of a spin., Nature Nanotechnology (News & Views), , 2, 2007, p204-206Journal Article, 2007, DOI , URL
  • C. Toher, A. Filippetti, S. Sanvito, and K. Burke. , Self-interaction errors in density functional calculations of electronic transport. , Phys. Rev. Lett., 95, 2005, p146402Journal Article, 2005, DOI , URL
  • G. Q. Li, J. Cai, J. K. Deng, A. R. Rocha, and S. Sanvito, The difference of the transport properties of graphene with corrugation, APPLIED PHYSICS LETTERS, 92, (16), 2008, p163104Journal Article, 2008, DOI , URL
  • William Lee, Nicola Jean, Stefano Sanvito, Exploring the limits of the self consistent Born approximation for inelastic electronic transport, Physical Review B, 79, 2009, p085120Journal Article, 2009, URL , TARA - Full Text
  • J. Peralta-Ramos, A. M. Llois, I. Rungger, and S. Sanvito, I-V curves of Fe/MgO (001) single- and double-barrier tunnel junctions. , Phys. Rev. B, 78, 2008, p024430Journal Article, 2008, URL , TARA - Full Text
  • Zekan Qian, Rui Li, Xingyu Zhao, Shimin Hou, and Stefano Sanvito., Conceptual molecular quantum phase transistor based on first-principles quantum transport calculations, Phys. Rev. Lett. B, 78, 2008, p113301Journal Article, 2008, URL
  • T. Archer, R. Hanafin, and S. Sanvito., Magnetism of CoO polymorphs. , Phys. Rev. Lett., 78, 2008, 014431Journal Article, 2008, URL
  • I. Rungger and S. Sanvito., Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition, Phys. Rev. B, 78, 2008, p035407Journal Article, 2008, DOI , URL , TARA - Full Text
  • Chaitanya Das Pemmaraju, R. Hanafin, T. Archer, B.H. Braun, and S. Sanvito. , Impurity-Ion pair induced high-temperature ferromagnetism in Co-doped ZnO. , Phys. Rev. B, 78, ( ), 2008, p054428Journal Article, 2008, URL
  • S. Hou, Y. Chen, R. Li, J. Ning, X. Shen, Z. Qian, and S. Sanvito. , High transmission in ruthenium-benzene-ruthenium molecular junctions., Chemical Physics, 354, (1-3), 2008, p106 - 111Journal Article, 2008, URL
  • C. Morari, A.R. Rocha, S. Sanvito, S. Melinte, and G.-M. Rignanese., Electronic transport properties of 1,1'-ferrocene dicarboxylic acid linked to Al(111) electrodes., ACS Nano, 3, 2009, p4137Journal Article, 2009, URL
  • I. Rungger, A.R. Rocha, O. Mryasov, O. Heinonen, and S Sanvito. , Bias Dependent TMR in Fe/MgO/Fe(100) Tunnel Junctions. , MRS Proceedings, MRS Proceedings, Spring 2006, 2006, pp941EConference Paper, 2006
  • I. Rungger and S. Sanvito., First Principles Study of the Phase Transitions of MnAs., MRS Proceedings, MRS Proceedings, 2006Conference Paper, 2006
  • H.H. Ralph, H. Scheicher, R. Pandey, A.R. Rocha, S. Sanvito, A. Grigoriev, R. Ahuja, and S.P. Karna., Functionalized nanopore-embedded electrodes for rapid DNA sequencing, J. Phys. Chem. C., 112, 2008, p3456Journal Article, 2008, URL
  • Z. Qian, R. Li, S. Hou, Z. Xue, and S. Sanvito., An efficient nonequilibrium Green's function formalism combined with density functional theory approach for calculating electron transport properties of molecular devices with quasi-one-dimensional electrodes, J. Chem. Phys., 127, 2007, p194710Journal Article, 2007, DOI , URL
  • Jing Ning, Rui Li, Zekan Qian, Shimin Hou, A. R. Rocha, and S. Sanvito. , Which orbital contributes to the zero-bias conductance of an Au/1,4-diaminobenzene/Au molecular junction?, Nanotechnology, 18, (34), 2007, p345203-34209Journal Article, 2007, DOI , URL
  • I. Rungger, O. Mryasov, and S. Sanvito, Resonant electronic states and I-V curves of Fe/MgO/Fe(100) tunnel junctions, Physical Review B, 79, 2009, p094414Journal Article, 2009, DOI , URL , TARA - Full Text
  • Andrea Droghetti, C.D. Pemmaraju, and Stefano Sanvito, Predicting d0 magnetism: Self-interaction correction scheme, Physical Review B , 78, 2008, p140404(R)Journal Article, 2008, DOI , URL , TARA - Full Text
  • J.M. Rondinelli, N.M. Caffrey, S. Sanvito, and N.A. Spaldin, Electronic properties of bulk and thin film SrRuO3: a search for the metal-insulator transition., Physical Review B , 78, 2008, p155107Journal Article, 2008, DOI , URL , TARA - Full Text
  • R. Hanafin, C.D. Pemmaraju, T. Archer, and S. Sanvito, Defect-related origin of the ferromagnetism in ZnO:Co., Acta Physica Polonica A, European Conference Physics of Magnetism 2008, Poznañ Poland, June 24-27, 2008, 115, 2009, pp263Conference Paper, 2009, URL
  • C. Cao, A. F. Kemper, L. Agapito, J.-W. Zhang, Y. He, A. Rinzler, H.-P. Cheng, X.-G. Zhang, A.R. Rocha, and Stefano Sanvito , Nonequilibrium Green's function study of Pd4-cluster-functionalized carbon nanotubes as hydrogen sensors, Physical Review B, 79, 2009, p075127Journal Article, 2009, DOI , URL , TARA - Full Text
  • Hisao Nakamura, Koichi Yamashita, Alexandre. R. Rocha, and Stefano Sanvito, Eficient ab initio method for inelastic transport in nanoscale devices: Analysis of inelastic electron tunneling spectroscopy, Phys. Rev. B, 78, 2008, p235420Journal Article, 2008, URL
  • Lu Wang, Zixing Cai, Junyu Wang, Jing Lu, Guangfu Luo, Lin Lai, Jing Zhou, Rui Qin, Zhengxiang Gao, Dapeng Yu, Guangping Li, Wai Ning Mei, and Stefano Sanvito, Novel One-Dimensional Organometallic Half Metals: Vanadium- Cyclopentadienyl, Vanadium-Cyclopentadienyl-Benzene, and Vanadium- Anthracene Wires, Nano Letters, 8, 2008, p3640Journal Article, 2008, URL
  • Wei Fan, R.Q. Zhang, A. Reily Rocha, and Stefano Sanvito, Energy alignment induced negative differential resistance: The role of hybrid states in aromatic molecular devices, J. Chem. Phys., 129, 2008, p074710Journal Article, 2008, URL
  • Michael Coey and Stefano Sanvito, The magnetism of carbon, Physics World, 17, (11), 2004, p33-37Journal Article, 2004, URL
  • C.O'Reilly, S. Sanvito, FMF Rhen, P. Stamenov, JMD Coey, Magnetization of electrodeposited nickel: Role of interstitial carbon, Journal of Applied Physics, 99, (8), 2006, p08J301Journal Article, 2006, DOI , TARA - Full Text
  • Shen X, Sun L, Benassi E, Shen Z, Zhao X, Sanvito S, Hou S, Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes., The Journal of Chemical Physics, 132, (5), 2010, p054703Journal Article, 2010, DOI , URL , TARA - Full Text
  • S.Sanvito, C.D. Pemmaraju, Comment on Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO, Physics Review Letter, 102, 2009, p159701-Journal Article, 2009, DOI , URL , TARA - Full Text
  • C. Toher, I. Rungger, and S. Sanvito, Simulating STM transport in alkanes from first principles, Physical Review B, 79, 2009, p205427Journal Article, 2009, DOI , URL , TARA - Full Text
  • A. Droghetti and S. Sanvito, Electron doping and magnetic moment formation in Nand C-doped MgO, Applied Physics Letters, 94, 2009, p252505Journal Article, 2009, DOI , URL , TARA - Full Text
  • Greg Szulczewski, Stefano Sanvito, and Michael Coey, A spin of their own, Nature Materials, 8, 2009, p693-Journal Article, 2009, URL
  • C.D. Pemmaraju, I. Rungger, and S. Sanvito, Ab initio calculation of the biasdependent transport properties of Mn12 molecules, Physical Review B, 80, 2009, p104422Journal Article, 2009, URL , TARA - Full Text
  • N. Baadji, M. Piacenza, T. Tugsuz, F. Della Sala, G. Maruccio, and S. Sanvito, Electrostatic spin crossover effect in polar magnetic molecules, Nature Materials, 8, 2009, p813Journal Article, 2009, URL
  • Sujeet K. Shukla and Stefano Sanvito, Electron transport across electrically switchable magnetic molecules, Physical Review B, 80, 2009, p184429Journal Article, 2009, DOI , URL , TARA - Full Text
  • Andrea Droghetti, Nadjib Baadji, and Stefano Sanvito, MgN: a new promising material for spintronic applications, Physical Review B, 80, 2009, p235310Journal Article, 2009, URL , TARA - Full Text
  • Novel Materials and Devices for Spintronics in, , MRS Symposium Proceeding Series, Volume 1183, Warrendale, Pennsylvania (USA), Materials Research Society, 2009, [S. Sanvito, O. Heinonen, V. Dediu, and N. Rizzo]Book Chapter, 2009
  • Atomistic Spin Dynamics in, The Oxford Handbook of Nanoscience and Technology, Oxford, Oxford University Press, 2009, pp167 - 213, [M. Stamenova and S. Sanvito.]Book Chapter, 2009
  • Lin Lai, Jing Lu, Lu Wang, Guangfu Luo, Jing Zhou, Rui Qin, Yu Chen, Hong Li, Zhengxiang Gao, Guangping Li, Wai Ning Mei, Yutaka Maeda, Takeshi Akasaka, and Stefano Sanvito , Magnetism in carbon nanoscrolls: Quasi-half-metals and half-metals in pristine hydrocarbons., Nano Research, 2, 2009, p844Journal Article, 2009, URL
  • X. H. Zheng, I. Rungger, Z. Zeng, and S. Sanvito, Effects induced by single and multiple dopants on the transport properties in zigzag-edged graphene nanoribbons, Physics Review B, 80, 2009, p235426Journal Article, 2009, DOI , URL , TARA - Full Text
  • Xin Shen, Zelong Yi, Ziyong Shen, Xingyu Zhao, Jinlei Wu, Shimin Hou, and Stefano Sanvito, The spin lter effect of iron-cyclopentadienyl multidecker clusters: the role of the electrode band structure and the coupling strength, Nanotechnology, 20, 2009, p385401Journal Article, 2009, URL
  • Rouxing Zhang, Guohui Ma, Rui Li, Zekan Qian, Ziyong Shen, Xingyu Zhao, Shimin Hou, and Stefano Sanvito, Effects of spin-orbit coupling on the conductance of molecules contacted with gold electrodes, J. Phys.: Condensed Matter, 21, 2009, p335301Journal Article, 2009, URL
  • Kun Tao, V.S. Stepanyuk, W. Hergert, I. Rungger, S. Sanvito, and P. Bruno, Switching a single spin on metal surfaces: ab initio studies, Phys. Rev. Letter, 103, 2009, p057202Journal Article, 2009, DOI , URL , TARA - Full Text
  • X.Feng, O. Bengone, M. Alouani, I. Rungger, and S. Sanvito, Interface and transport properties of Fe/V/MgO/Fe and Fe/V/Fe/MgO/Fe magnetic tunneling junctions, Phys. Rev. B , 79, 2009, p214432Journal Article, 2009, DOI , URL , TARA - Full Text
  • M.M. Fadlallah, C. Schuster, U. Schwingenschl"ogl, T. Wunderlich, and S. Sanvito, Electronic transport calculations for rough interfaces in Al, Cu, Ag, and Au, J. Phys.: Condens. Matter, 21, 2009, p315001Journal Article, 2009, URL
  • X.Feng, O. Bengone, M. Alouani, S. Leb`egue, I. Rungger, and S. Sanvito, Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions, Phys. Rev. B, 79, 2009, p174414Journal Article, 2009, DOI , URL , TARA - Full Text
  • A. Droghetti, C. D. Pemmaraju, and S. Sanvito , Polaronic distortion and vacancy-induced magnetism in MgO, Phys. Rev. B, 81, 2010, p092403Journal Article, 2010, DOI , URL , TARA - Full Text
  • Ruairi Hanafin, Thomas Archer and Stefano Sanvito , Magnetism of wurtzite CoO nanoclusters, Physical Review B, 81, (5), 2010, p054441Journal Article, 2010, DOI , URL , TARA - Full Text
  • Zhang R, Ma G, Bai M, Sun L, Rungger I, Shen Z, Sanvito S, Hou S, Electronic transport calculations for the conductance of Pt-1,4-phenylene diisocyanide-Pt molecular junctions., Nanotechnology, 21, (15), 2010, p155203Journal Article, 2010, DOI , URL , TARA - Full Text
  • I. Rungger, X. Chen, U. Schwingenschlögl, and S. Sanvito, Finite-bias electronic transport of molecules in a water solution , Physical Review B , 81, 2010, p235407Journal Article, 2010, DOI , URL , TARA - Full Text
  • A. Biliæ, . Crljen, B. Gumhalter, J. D. Gale, I. Rungger, and S. Sanvito, Conductance of a phenylene-vinylene molecular wire: Contact gap and tilt angle dependence , Physical Review B, 81, (15), 2010, p155101Journal Article, 2010, DOI , URL , TARA - Full Text
  • Thomas Archer, Chaitanya Das Pemmaraju and Stefano Sanvito, Magnetic interaction of Co ions near the {10\bar{1}0} ZnO surface, New Journal of Physics, 12, 2010, p083061Journal Article, 2010, DOI , URL , TARA - Full Text
  • Bo Song, Stefano Sanvito and Haiping Fang, Anomalous I-V curve for mono-atomic carbon chains, New Journal of Physics, 12, 2010, p103017Journal Article, 2010, DOI , URL , TARA - Full Text
  • Pemmaraju, CD, Rungger, I, Chen, X, Rocha, AR, Sanvito, S, Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands, Physical Review B - Condensed Matter and Materials Physics, 82, (12), 2010, art. no. 125426Journal Article, 2010, DOI , URL , TARA - Full Text
  • Nadjib Baadji, Stefan Kuck, Jens Brede, Germar Hoffmann, Roland Wiesendanger, and Stefano Sanvito, Control led sequential dehydrogenation of single molecules by scanning tunneling microscopy, Physical Review B, 82, 2010, p245114-Journal Article, 2010, DOI , URL , TARA - Full Text
  • Stefano Sanvito, Seeing the spin through, Nature, 467, 2010, p664 - 665Journal Article, 2010
  • A. Akande and S. Sanvito, Electric field response of strongly correlated one-dimensional metals: a Bethe-Ansatz density functional theory study, Physical Review B, 82, 2010, p245114-Journal Article, 2010, DOI , URL , TARA - Full Text
  • Nuala M. Caffrey, Thomas Archer, Ivan Rungger, and Stefano Sanvito, Prediction of large bias-dependent magnetoresistance in al l-oxide magnetic tunnel junctions with a ferroelectric barrier, Physical Review B, 83, 2011, p125409Journal Article, 2011, DOI , URL , TARA - Full Text
  • Renato Borges Pontes, Alexandre Reily Rocha, Stefano Sanvito, Adalberto Fazzio, and Antonio Jose Roque da Silva, Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads, ACS Nano, 5(2), 2011, p795-Journal Article, 2011, DOI
  • Guohui Ma, Xin Shen, Lili Sun, Peng Wei, Ruoxing Zhang, Stefano Sanvito, and Shimin Hou, Low-bias conductance of single benzene molecules contacted by direct Au-C and Pt-C bond, Nanotechnology, 10, 2010, p495202-Journal Article, 2010, DOI
  • Lu Wang, , Xingfa Gao, Xin Yan, Jing Zhou, Zhengxiang Gao, Shigeru Nagase, Stefano Sanvito, Yutaka Maeda, Takeshi Akasaka, Wai Ning Mei, and Jing Lu, Half-Metal lic Sandwich Molecular Wires with Negative Differential Resistance and Sign-Reversible High Spin-filter Efficiency., Journal of Physical Chemistry C, 114, 2010, p21893-Journal Article, 2010, DOI
  • A.R. Rocha and S. Sanvito, Electronic transport at the nanoscale: Theoretical and computational aspects, Saarbr" ucken (Germany), LAP Lambert Academic Publishing, 2010Book, 2010
  • Franchini, C, Archer, T, He, JG, Chen, XQ, Filippetti, A, Sanvito, S, Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba), Physical Review B - Condensed Matter and Materials Physics, 83, (22), 2011, p220402Journal Article, 2011, DOI , URL , TARA - Full Text
  • S. Bhattacharya, M.S. Ferreira and S. Sanvito, The search for a spin crossover transition in small sized π-conjugated molecules: a Monte-Carlo study, Journal of Physics: Condensed Matter, 23, 2011, p316001-Journal Article, 2011, DOI
  • A. Droghetti and S. Sanvito , Electric Field Control of Valence Tautomeric Interconversion in Cobalt Dioxolene, Physical Review Letters, 107, 2011, p047201Journal Article, 2011, DOI , URL , TARA - Full Text
  • Aaron Hurley, Nadjib Baadji, and Stefano Sanvito , Spin-flip inelastic electron tunneling spectroscopy in atomic chains, Physical Review B, 84, (3), 2011, 035427Journal Article, 2011, DOI , URL , TARA - Full Text
  • Zhang, RX, Rungger, I, Sanvito, S, Hou, SM, Current-induced energy barrier suppression for electromigration from first principles, Physical Review B - Condensed Matter and Materials Physics, 84, (8), 2011, p085445Journal Article, 2011, DOI , URL , TARA - Full Text
  • T. Archer, C. D. Pemmaraju, S. Sanvito, C. Franchini, J. He, A. Filippetti, P. Delugas, D. Puggioni, V. Fiorentini, R. Tiwari and P. Majumdar, Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods, Physical Review B - Condensed Matter and Materials Physics, 84, (11), 2011, p115114Journal Article, 2011, DOI , URL , TARA - Full Text
  • Anders Odell, Anna Delin, Borje Johansson, Kanchan Ulman and Shobhana Narasimhan, Ivan Rungger and Stefano Sanvito, Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods, Physical Review B - Condensed Matter and Materials Physics, 84, (16), 2011, p165402Journal Article, 2011, DOI , URL , TARA - Full Text
  • Ante Bilić, Julian D. Gale, Stefano Sanvito , From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport, Physical Review B, 84, 2011, p205436Journal Article, 2011, DOI , URL , TARA - Full Text
  • Borislav Naydenov, Mauro Mantega, Ivan Rungger, Stefano Sanvito, and John J. Boland, "Scattered surface charge density: A tool for surface characterization", Physical Review B, 84, (19), 2011, pArticle No: 195321Journal Article, 2011, DOI , TARA - Full Text
  • T. Methfessel, S. Steil, N. Baadji, N. Großmann, K. Koffler, S. Sanvito, M. Aeschlimann, M. Cinchetti, and H. J. Elmers , Spin scattering and spin-polarized hybrid interface states at a metal-organic interface, Physical Review B, 84, (22), 2011, p224403Journal Article, 2011, DOI , URL , TARA - Full Text
  • A. Filippetti, C. D. Pemmaraju, S. Sanvito, P. Delugas, D. Puggioni, and Vincenzo Fiorentini, Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules, Physical Review B, 84, (19), 2011, p195127Journal Article, 2011, DOI , TARA - Full Text
  • Pilevarshahri, R, Rungger, I, Archer, T, Sanvito, S, Shahtahmassebi, N, Spin transport in higher n-acene molecules, Physical Review B - Condensed Matter and Materials Physics, 84, (17), 2011, p174437Journal Article, 2011, DOI , URL , TARA - Full Text
  • Yang Li, Peng Wei, Meilin Bai, Ziyong Shen, Stefano Sanvito, Shimin Hou, Contact geometry and electronic transport properties of Ag-benzene-Ag molecular junctions, Chemical Physics, 2012Journal Article, 2012, DOI , URL , TARA - Full Text
  • Jing-Xin Yu, Xiang-Rong Chen, Stefano Sanvito, and Yan Cheng, Quantum transport of Au-S-S-Au nanoscale junctions, Applied Physics Letters, 100, (1), 2012, p4Journal Article, 2012, DOI , URL , TARA - Full Text
  • A. Akande and S. Sanvito, Persistent current and Drude weight for the one-dimensional Hubbard model from current lattice density functional theory, Journal of Physics: Condensed Matter, 24, (5, 055602), 2012Journal Article, 2012, DOI , URL , TARA - Full Text
  • Stefano Sanvito, Molecular Spintronics, Chemical Society Reviews , 40, (3336), 2011Review Article, 2011, DOI , URL
  • Stefano Sanvito, Organic spintronics: Filtering spins with molecules, Nature Materials, 10, 2011, p484-Review Article, 2011, DOI , URL
  • Peng Wei, Lili Sun, Enrico Benassi, Ziyong Shen, Stefano Sanvito, and Shimin Hou , Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms , Journal of Chemical Physics , 134, ( 24), 2011, p244704-Journal Article, 2011, DOI , URL , TARA - Full Text
  • Yijian Ouyang, Stefano Sanvito and Jing Guo, Effects of edge chemistry doping on graphene nanoribbon mobility, Surface Science, 605, (17-18), 2011, p1643-Journal Article, 2011, DOI , URL
  • Lili Sun, Peng Wei, Jianhua Wei, Stefano Sanvito and Shimin Hou, From zigzag to armchair: the energetic stability, electronic and magnetic properties of chiral graphene nanoribbons with hydrogen-terminated edges , Journal of Physics: Condensed Matter, 23, 2011, p425301-Journal Article, 2011, DOI , URL
  • Aaron Hurley, Nadjib Baadji, and Stefano Sanvito , Perturbative approach to the Kondo effect in magnetic atoms on nonmagnetic substrates, Physical Review B, 84, (11), 2011, p115435-Journal Article, 2011, DOI , URL , TARA - Full Text
  • A. Pertsova, M. Stamenova, and S. Sanvito , Electrical control of spin dynamics in finite one-dimensional systems, Physical Review B, 84, (15), 2011, p155436-Journal Article, 2011, DOI , URL , TARA - Full Text
  • Kun Tao, V.S. Stepanyuk, I. Rungger and S. Sanvito , Tailoring magnetoresistance at the atomic level: An ab initio study, Physical Review B, 85, (4), 2012, p045406-Journal Article, 2012, DOI , URL , TARA - Full Text
  • Bo Song, Gianaurelio Cuniberti, Stefano Sanvito and Haiping Fang, Nucleobase adsorbed at graphene devices: Enhance bio-sensorics, Applied Physics Letters, 10, (6), 2012, p063101-Journal Article, 2012, DOI , URL , TARA - Full Text
  • Meilin Bai, Jinghong Liang, Liqiang Xie, Stefano Sanvito, Bingwei Mao and Shimin Hou, Efficient conducting channels formed by the ð-ð stacking in single [2,2]paracyclophane molecules, Journal of Chemical Physics , 136, (10), 2012, p104701-Journal Article, 2012, DOI , URL , TARA - Full Text
  • Igor Popov, Nadjib Baadji and Stefano Sanvito, Magnetism and Antiferroelectricity in MgB6, Physical Review Letters, 108, (10), 2012, p107205-Journal Article, 2012, DOI , URL , TARA - Full Text
  • Jing-Xin Yu, Yan Cheng, Stefano Sanvito and Xiang-Rong Chen, Bias-dependent oscillatory electron transport of monatomic sulfur chains, Applied Physics Letters , 100, (10), 2012, p103110-Journal Article, 2012, DOI , URL , TARA - Full Text
  • Nuala Mai Caffrei, Spin-Dependent Transport in Multifunctional Tunnel Junctions, Trinity College Dublin, 2012Thesis, 2012
  • Andrea Droghetti, Electron correlation and magnetism in molecules and solids, Trinity College Dublin, 2012Thesis, 2012
  • Farrell MP, Hughes DJ, Berry IR, Gallagher DJ, Glogowski EA, Payne SJ, Kennedy MJ, Clarke RM, White SA, Muldoon CB, Macdonald F, Rehal P, Crompton D, Roring S, Duke ST, McDevitt T, Barton DE, Hodgson SV, Green AJ, Daly PA, Clinical correlation and molecular evaluation confirm that the MLH1 p.Arg182Gly (c.544A>G) mutation is pathogenic and causes Lynch syndrome., Familial cancer, 11, (3), 2012, p509-18Journal Article, 2012
  • Stefano Curtarolo, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kesong Yang, Richard H. Taylor, Lance J. Nelson, Gus L.W. Hart, Stefano Sanvito, Marco Buongiorno-Nardelli, Natalio Mingo, Ohad Levy, AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations, Computational Materials Science, 58, 2012, p227Journal Article, 2012, URL
  • Aijun Du, Stefano Sanvito, Zhen Li, Dawei Wang, Yan Jiao, Ting Liao, Qiao Sun, Yun Hau Ng, Zhonghua Zhu, Rose Amal and Sean C. Smith, Hybrid Graphene and Graphitic Carbon Nitride Nanocomposite: Gap Opening, Electron-Hole Puddle, Interfacial Charge Transfer, and Enhanced Visible Light Response, Journal of the American Chemical Society, 134, (9), 2012, p4393 - 4397Journal Article, 2012, DOI , URL
  • X. Chen, I. Rungger, C. D. Pemmaraju, U. Schwingenschlögl and S. Sanvito, First-principles study of high-conductance DNA sequencing with carbon nanotube electrodes, Physical Review B, 85, (11), 2012, p115436Journal Article, 2012, DOI , URL , TARA - Full Text
  • Graeme Cunningham, Mustafa Lotya, Clotilde S. Cucinotta, Stefano Sanvito, Shane D. Bergin, Robert Menzel, Milo S. P. Shaffer and Jonathan N. Coleman, Solvent Exfoliation of Transition Metal Dichalcogenides: Dispersibility of Exfoliated Nanosheets Varies Only Weakly between Compounds, ACS Nano, 6, (4), 2012, p3468-3480Journal Article, 2012, DOI , URL , TARA - Full Text
  • Christian Rinaldi, Matteo Cantoni, Daniela Petti, Andrea Sottocorno, Marco Leone, Nuala M. Caffrey, Stefano Sanvito and Riccardo Bertacco, Ge-Based Spin-Photodiodes for Room-Temperature Integrated Detection of Photon Helicity, Advanced Materials, 24, (22), 2012, p3037Journal Article, 2012, DOI , URL
  • Kapildeb Dolui, Chaitanya Das Pemmaraju and Stefano Sanvito, Electric Field Effects on Armchair MoS2 Nanoribbons, ACS Nano, 6, (6), 2012, p4823 - 4834Journal Article, 2012, DOI , URL
  • Aijun Du, Stefano Sanvito and Sean C. Smith, First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride, Physical Review Letters, 108, (19), 2012, p197207Journal Article, 2012, DOI , URL , TARA - Full Text
  • Peng Wei, Lili Sun, Enrico Benassi, Ziyong Shen, Stefano Sanvito and Shimin Hou, Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes , Journal of Chemical Physics, 136, (19), 2012, p194707Journal Article, 2012, DOI , URL , TARA - Full Text
  • N. Baadji and S. Sanvito, Giant Resistance Change across the Phase Transition in Spin-Crossover Molecules, Physical Review Letters, 108, (21), 2012, 217201Journal Article, 2012, DOI , URL , TARA - Full Text
  • Andrew DiLullo, Shih-Hsin Chang, Nadjib Baadji, Kendal Clark, Jan-Peter Klöckner, Marc-Heinrich Prosenc, Stefano Sanvito, Roland Wiesendanger, Germar Hoffmann and Saw-Wai Hla, Molecular Kondo Chain, Nano Letters, 12, (6), 2012, p3174-3179Journal Article, 2012, DOI , URL
  • Awadhesh Narayan and Stefano Sanvito, Andreev reflection in two-dimensional topological insulators with either conserved or broken time-reversal symmetry, Physical Review B, 86, (4), 2012, p041104(R)-Journal Article, 2012, DOI , URL , TARA - Full Text
  • M. Mantega, I. Rungger, B. Naydenov, J. J. Boland and S. Sanvito, "Spectroscopic characterization of a single dangling bond on a bare Si(100)-c(4×2) surface for n- and p-type doping", Physical Review B, 86, (3), 2012, pArticle No 035318Journal Article, 2012, DOI , URL , TARA - Full Text
  • Ante Bilić and Stefano Sanvito, Anomalous length dependence of conductance of aromatic nanoribbons with amine anchoring groups, Physical Review B, 86, (12), 2012, p125409-Journal Article, 2012, DOI , URL , TARA - Full Text
  • Aaron Hurley, Nadjib Baadji, and Stefano Sanvito , Bias asymmetry in the conductance profile of magnetic ions on surfaces probed by scanning tunneling microscopy, Physical Review B, 86, (12), 2012, p125411-Journal Article, 2012, URL , TARA - Full Text
  • A. Droghetti, D. Alfè and S. Sanvito, Assessment of density functional theory for iron(II) molecules across the spin-crossover transition , Journal of Chemical Physics, 137, (12), 2012, p124303-Journal Article, 2012, DOI , URL , TARA - Full Text
  • H. Kurt, N. Baadji, K. Rode, M. Venkatesan, P. Stamenov, S. Sanvito and J. M. D. Coey, Magnetic and electronic properties of D022-Mn3Ge (001) films, Applied Physics Letters, 101, (13), 2012, p132410-Journal Article, 2012, DOI , TARA - Full Text
  • H. Kurt, N. Baadji, K. Rode, M. Venkatesan, P. Stamenov, S. Sanvito and J. M. D. Coey, Magnetic and electronic properties of D022-Mn3Ge (001) films, Applied Physics Letters, 101, (13), 2012, p132410-Journal Article, 2012, DOI
  • Shizheng Wen, Wei Guan, Zhongmin Su, Likai Yan, Stefano Sanvito, First principle investigation of transport properties of Lindqvist derivatives based molecular junction, Journal of Molecular Graphics and Modelling, 38, 2012, p220-Journal Article, 2012, DOI , URL
  • Awadhesh Narayan, Ivan Rungger and Stefano Sanvito, Topological surface states scattering in antimony, Physical Review B, 86, (20), 2012, p201402(R)-Journal Article, 2012, DOI , URL , TARA - Full Text
  • Stefano Sanvito and V. Alek Dediu, Spintronics: News from the organic arena, Nature Nanotechnology, 7, ( ), 2012, p696-697Journal Article, 2012, DOI , URL
  • Nuttachai Jutong, Ivan Rungger, Cosima Schuster, Ulrich Eckern, Stefano Sanvito and Udo Schwingenschlögl, Electronic transport through EuO spin-filter tunnel junctions, Physical Review B, 86, (20), 2012, p205310-Journal Article, 2012, DOI , URL , TARA - Full Text
  • Clotilde S. Cucinotta, Ivan Rungger and Stefano Sanvito, First Principles Study of Electron Tunneling through Ice, Journal of Chemical Physics, 116, (42), 2012, p22129-22138Journal Article, 2012, DOI , URL
  • Konstantinos Gkionis, Ivan Rungger, Stefano Sanvito and Udo Schwingenschlögl, Protocol for classical molecular dynamics simulations of nano-junctions in solution, Journal of Applied Physics, 112, (8), 2012, p083714-Journal Article, 2012, DOI , URL , TARA - Full Text
  • Nuala Mai Caffrey, Thomas Archer, Ivan Rungger, and Stefano Sanvito, Coexistance of Giant Tunneling Electroresistance and Magnetoresistance in an All-Oxide Composite Magnetic Tunnel Junction, Physical Review Letters, 109, (22), 2012, p226803-Journal Article, 2012, DOI , URL , TARA - Full Text
  • Mauro Mantega, Charging, doping, and gating of a single dangling bond on a bare Si(100)- c(4 × 2) surface, Trinity College Dublin - School of Physics, 2012Thesis, 2012
  • Kunlin Wu, Meilin Bai, Stefano Sanvito and Shimin Hou, Origin of the transition voltage in gold-vacuum-gold atomic junctions, Nanotechnology, 24, (2), 2013, p025203 -Journal Article, 2013, DOI , URL , TARA - Full Text
  • Ante Bilić and Stefano Sanvito, Anomalous length dependence of the conductance of graphene nanoribbons with zigzag edges, Journal of Chemical Physics, 138, (1), 2013, p014704-Journal Article, 2013, DOI , URL , TARA - Full Text
  • A. Pertsova, M. Stamenova and S. Sanvito, Time-dependent electron transport through a strongly correlated quantum dot: multiple-probe open-boundary conditions approach, Journal of Physics: Condensed Matter , 25, (10), 2013, p105501-Journal Article, 2013, DOI , URL , TARA - Full Text
  • Nuala M. Caffrey, Daniel Fritsch, Thomas Archer, Stefano Sanvito and Claude Ederer, Spin-filtering efficiency of ferrimagnetic spinels CoFe2O4 and NiFe2O4, Physical Review B, 87, (2), 2013, 024419-Journal Article, 2013, DOI , URL , TARA - Full Text
  • Stefano Curtarolo, Gus L. W. Hart, Marco Buongiorno Nardelli, Natalio Mingo, Stefano Sanvito and Ohad Levy, The high-throughput highway to computational materials design, Nature Materials, 12, 2013, p191-201Journal Article, 2013, DOI , URL , TARA - Full Text
  • Cremades, E., Pemmaraju, C.D., Sanvito, S., Ruiz, E., Spin-polarized transport through single-molecule magnet Mn6 complexes, Nanoscale, 5, (11), 2013, p4751-4757Journal Article, 2013, DOI , TARA - Full Text
  • Ohto, T., Rungger, I., Yamashita, K., Nakamura, H., Sanvito, S., Ab initio theory for current-induced molecular switching: Melamine on Cu(001), Physical Review B - Condensed Matter and Materials Physics, 87, (20), 2013, part. no. 205439Journal Article, 2013, DOI , TARA - Full Text
  • Rode, K., Baadji, N., Betto, D., Lau, Y.-C., Kurt, H., Venkatesan, M., Stamenov, P., (...), André, G., Site-specific order and magnetism in tetragonal Mn3Ga thin films, Physical Review B - Condensed Matter and Materials Physics, 87, (18), 2013, part. no. 184429Journal Article, 2013, DOI , TARA - Full Text
  • French, W.R., Iacovella, C.R., Rungger, I., Souza, A.M., Sanvito, S., Cummings, P.T., Atomistic simulations of highly conductive molecular transport junctions under realistic conditions, Nanoscale, 5, (9), 2013, p3654-3659Journal Article, 2013, DOI , TARA - Full Text
  • Dolui, K., Rungger, I., Sanvito, S., Origin of the n-type and p-type conductivity of MoS2 monolayers on a SiO2 substrate, Physical Review B - Condensed Matter and Materials Physics, 87, (16), 2013, part. no. 165402Journal Article, 2013, DOI , TARA - Full Text
  • French, W.R., Iacovella, C.R., Rungger, I., Souza, A.M., Sanvito, S., Cummings, P.T., Structural origins of conductance fluctuations in gold-thiolate molecular transport junctions, Journal of Physical Chemistry Letters, 4, (6), 2013, p887-891Journal Article, 2013, DOI , TARA - Full Text
  • Bilić, A., Gale, J.D., Sanvito, S. , Erratum: From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport (Physical Review B - Condensed Matter and Materials Physics (2011) 84 (205436)), 2012, - 039905Miscellaneous, 2012, DOI , TARA - Full Text
  • Akande, A., Sanvito, S., Erratum: Persistent current and Drude weight for the one-dimensional Hubbard model from current lattice density functional theory (Journal of Physics Condensed Matter (2012) 24 (055602), 2012, - art. no. 099601Miscellaneous, 2012, DOI
  • Sanvito, S., Electron transport theory for large systems, RSC Theoretical and Computational Chemistry Series, 2011, p179-224Journal Article, 2011
  • Maruccio, G., Sanvito, S., Hoffmann, G., Wiesendanger, R., Rowan, A. , International Conference "Trends in Spintronics and Nanomagnetism", 2011, - 011001Miscellaneous, 2011
  • Kalantari-Nejad, R., Bahrami, M., Rafii-Tabar, H., Rungger, I., Sanvito, S., Computational modeling of a carbon nanotube-based DNA nanosensor, Nanotechnology, 21, (44), 2010, part. no. 445501Journal Article, 2010, DOI
  • Tao, K., Rungger, I., Sanvito, S., Stepanyuk, V.S., Quantum conductance of a single magnetic atom: An ab initio study, Physical Review B - Condensed Matter and Materials Physics, 82, (8), 2010, part. no. 085412Journal Article, 2010, DOI , TARA - Full Text
  • Sanvito, S., Molecular spintronics: The rise of spinterface science, Nature Physics, 6, (8), 2010, p562-564Journal Article, 2010, DOI
  • Odell, A., Delin, A., Johansson, B., Rungger, I., Sanvito, S., Investigation of the conducting properties of a photoswitching dithienylethene molecule, ACS Nano , 4, (5), 2010, p2635-2642Journal Article, 2010, DOI
  • Shen, X., Sun, L., Benassi, E., Shen, Z., Zhao, X., Sanvito, S., Hou, S., Erratum: Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes (Journal of Chemical Physics (2010) 132 (054703)) , 2010, - art. no. 179901Miscellaneous, 2010
  • Hanafin, R., Sanvito, S., Oxygen defect origin of ferromagnetism in ZnCoO, Journal of Magnetism and Magnetic Materials, 322, (9-12), 2010, p1209-1211Journal Article, 2010, DOI
  • Yi, Z., Shen, X., Sun, L., Shen, Z., Hou, S., Sanvito, S., Tuning the magneto-transport properties of nickel-cyclopentadienyl multidecker clusters by molecule-electrode coupling manipulation, ACS Nano, 4, (4), 2010, 2274-2282Journal Article, 2010, DOI
  • Zhou, J., Li, H., Lu, J., Luo, G., Lai, L., Qin, R., Wang, L., (...), Sanvito, S., Selection of single-walled carbon nanotubes according to both their diameter and chirality via nanotweezers, Nano Research, 2010, p1-11Journal Article, 2010, DOI
  • A. Droghetti, D. Alfè and S. Sanvito, Ground state of a spin-crossover molecule calculated by diffusion Monte Carlo, Physics Review B, 87, (20), 2013, p205114-Journal Article, 2013, DOI , URL , TARA - Full Text
  • Yang Li, Stefano Sanvito and Shimin Hou, Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms, Journal of Materials Chemistry C , (23), 2013, p3655 - 3660Journal Article, 2013, DOI , URL , TARA - Full Text
  • Aaron Hurley, Awadhesh Narayan, and Stefano Sanvito , Spin-pumping and inelastic electron tunneling spectroscopy in topological insulators, Physics Review B, 87, (24), 2013, p245410-Journal Article, 2013, DOI , URL , TARA - Full Text
  • A Bilić and S Sanvito, Tailoring highly conductive graphene nanoribbons from small polycyclic aromatic hydrocarbons: a computational study, Journal of Physics: Condensed Matter , 25, 2013, p275301-Journal Article, 2013, DOI , URL , TARA - Full Text
  • I. Abdolhosseini Sarsari, C. D. Pemmaraju, Hadi Salamati and S. Sanvito, Many-body quasiparticle spectrum of Co-doped ZnO: A GW perspective, Physics Review B, 87, (24), 2013, p245118-Journal Article, 2013, DOI , URL , TARA - Full Text
  • Aaron Hurley, Nadjib Baadji and Stefano Sanvito, Strategy for detection of electrostatic spin-crossover effect in magnetic molecules, Physics Review B, 88, (5), 2013, p054409-Journal Article, 2013, DOI , URL , TARA - Full Text
  • Kapildeb Dolui, Ivan Rungger, Chaitanya Das Pemmaraju, and Stefano Sanvito, Possible doping strategies for MoS2 monolayers: An ab initio study, Physical Review B, 88, (7), 2013, p075420-Journal Article, 2013, DOI , URL , TARA - Full Text
  • J. T. Obodo, K. Gkionis, I. Rungger, S. Sanvito and U. Schwingenschlögl, Hydrogen bonding as the origin of the switching behavior in dithiolated phenylene-vinylene oligomers, Physical Review B, 88, (8), 2013, p085438-Journal Article, 2013, DOI , URL , TARA - Full Text
  • Maria Stamenova and Stefano Sanvito , Dynamical exchange interaction from time-dependent spin density functional theory, Physical Review B, 88, (10), 2013, p104423-Journal Article, 2013, DOI , URL , TARA - Full Text
  • Awadhesh Narayan, Aaron Hurley and Stefano Sanvito , Gate controlled spin pumping at a quantum spin Hall edge, Applied Physics Letters, 103, 2013, p142407-Journal Article, 2013, DOI , URL , TARA - Full Text
  • A. M. Souza, I. Rungger, C. D. Pemmaraju, U. Schwingenschloegl and S. Sanvito , Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces, Physical Review B, 88, (16), 2013, p165112-Journal Article, 2013, DOI , URL , TARA - Full Text
  • Kunlin Wu, Meilin Bai, Stefano Sanvito and Shimin Hou, Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions, The Journal of Chemical Physics, 139, 2013, p194703-Journal Article, 2013, DOI , URL , TARA - Full Text
  • Sabine Müller, Sabine Steil, Andrea Droghetti, Nicolas Großmann, Velimir Meded, Andrea Magri, Bernhard Schäfer, Olaf Fuhr, Stefano Sanvito, Mario Ruben, Mirko Cinchetti and Martin Aeschlimann, Spin-dependent electronic structure of the Co/Al(OP)3 interface , New Journal of Physics, 15, 2013, p113054-Journal Article, 2013, DOI , URL , TARA - Full Text
  • Chiş, V., Droghetti, A., Isai, R., Morari, C., Rungger, I., Sanvito, S., DFT structural investigation on Fe(1,10-phenanthroline)2 (NCS)2 spin crossover molecule, AIP Conference Proceedings, 9th International Conference on Processes in Isotopes and Molecules, PIM 2013, Cluj Napoca; Romania, 25-27 September , 1565, AIP, 2013, pp7-62Conference Paper, 2013, DOI
  • Montes, E., Gkionis, K., Rungger, I., Sanvito, S., Schwingenschlögl, U., Structural and tunneling properties of Si nanowires, Physical Review B - Condensed Matter and Materials Physics, 88, (23), 2013, part. no. 235411Journal Article, 2013, DOI , TARA - Full Text
  • Stordal B, Timms K, Farrelly A, Gallagher D, Busschots S, Renaud M, Thery J, Williams D, Potter J, Tran T, Korpanty G, Cremona M, Carey M, Li J, Li Y, Aslan O, O'Leary JJ, Mills GB, Hennessy BT., BRCA1/2 mutation analysis in 41 ovarian cell lines reveals only one functionally deleterious BRCA1 mutation., Molecular Oncology, 7, (3), 2013, p567 - 579Journal Article, 2013, DOI , TARA - Full Text
  • Rode, K., Baadji, N., Betto, D., (...), Porcher, F., André, G., Site-specific order and magnetism in tetragonal Mn3Ga thin films, Physical Review B - Condensed Matter and Materials Physics , 87, (18), 2013, pArticle number 184429Journal Article, 2013, DOI , TARA - Full Text
  • Szulczewski G, Sanvito S, Coey M, A spin of their own., Nature materials, 8, (9), 2009, p693-5Journal Article, 2009
  • Droghetti, A, Steil, S, Grossmann, N, Haag, N, Zhang, HT, Willis, M, Gillin, WP, Drew, AJ, Aeschlimann, M, Sanvito, S, Cinchetti, M, Electronic and magnetic properties of the interface between metal-quinoline molecules and cobalt, Physical Review B, 89, (9), 2014, p094412-Journal Article, 2014, DOI , TARA - Full Text
  • Murat, A, Rungger, I, Jin, CJ, Sanvito, S, Schwingenschlogl, U, Origin of the p-Type Character of AuCl3 Functionalized Carbon Nanotubes, JOURNAL OF PHYSICAL CHEMISTRY C, 118, (6), 2014, p3319-3323Journal Article, 2014, DOI , TARA - Full Text
  • Narayan, A, Sanvito, S, Multiprobe quantum spin Hall bars, European Physical Journal B, 87, (2), 2014, p43-Journal Article, 2014, DOI , TARA - Full Text
  • A. Akande, S. Bhattacharya, T. Cathcart, and S. Sanvito, First principles study of the struc - Journal of Physical Chemistry, 140, 2014, p074301Journal Article, 2014, URL , TARA - Full Text
  • Aleksey Shmeliov, Mervyn Shannon, Peng Wang, Judy S. Kim, Eiji Okunishi, Peter D. Nellist, Kapildeb Dolui, Stefano Sanvito, and Valeria Nicolosi, Unusual Stacking variations in liquid-phase exfoliated Transition Metal Dichalcogenides, ACS Nano, 8, 2014, p3960-Journal Article, 2014, URL , TARA - Full Text
  • Sandip Bhattacharya, Akinlolu Akande, and Stefano Sanvito, Spin transport properties of triarylamine-based nanowires, Chemical Communications, 50, 2014, p6626-Journal Article, 2014, DOI , TARA - Full Text
  • A. Droghetti, M. Cinchetti, and S. Sanvito, Electronic structure of metal quinoline molecules from G0W0 calculations, Physical Review B, 89, 2014, p245137-Journal Article, 2014, DOI , TARA - Full Text
  • K. Dolui, A. Narayan, I. Rungger, and S. Sanvito, Efficient spin injection and giant magnetoresistance in Fe/MoS2/Fe junctions, Physical Review B, 90, 2014, p041401 (R)-Journal Article, 2014, DOI , TARA - Full Text
  • Kunlin Wu, Meilin Bai, Stefano Sanvito, and Shimin Hou, Transition voltages of vacuum-spaced and molecular junctions with Ag and Pt electrodes, Journal Of Chemical Physics, 141, 2014, p014707-Journal Article, 2014, DOI , TARA - Full Text
  • I. Popov, M. Mantega, A. Narayan, and S. Sanvito, Proximity-induced topological state in graphene, Physical Review B, 90, 2014, p035418-Journal Article, 2014, DOI , TARA - Full Text
  • Amaury de Melo Souza, Ivan Rungger, Renato Borges Pontes, Alexandre Reily Rocha, Antonio, Stretching of BDT-goldmolecular junctions: thiol or thiolate termination?, Nanoscale, 6, 2014, p14495-Journal Article, 2014, DOI , TARA - Full Text
  • Yang Li, Xingcheng Tu, Stefano Sanvito, and Shimin Hou, Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes, Journal Of Chemical Physics, 141, 2014, p174702-Journal Article, 2014, DOI , TARA - Full Text
  • Konstantinos Gkionis, Joshua T. Obodo, Clotilde Cucinotta, Stefano Sanvito, and Udo Schwingenschlogl, Molecular dynamics investigation of carbon nanotube junctions in non-aqueoussolutions, Journal Of Material Chemistry A, 2, 2014, p16498-Journal Article, 2014, DOI , TARA - Full Text
  • Xingchen Tu, Minglang Wang, Stefano Sanvito, and Shimin Hou, Microscopic origin of the 1.3 G0 conductance observed in oxygen-doped silver quantum point contacts, Journal Of Chemical Physics, 141, 2014, p194702-Journal Article, 2014, DOI , TARA - Full Text
  • Awadhesh Narayan, Ivan Rungger, Andrea Droghetti, and Stefano Sanvito, Ab initio transport across bismuth selenide surface barriers., Physical Review B, 90, 2014, p205431-Journal Article, 2014, DOI , TARA - Full Text
  • C. Motta and S. Sanvito, Charge transport properties of durene crystals from first-principles, Journal of Chemical Theory and Computation, 10, 2014, p4624-Journal Article, 2014, DOI
  • Awadhesh Narayan, Domenico Di Sante, Silvia Picozzi, and Stefano Sanvito., Topological Tuning in Three-Dimensional Dirac Semimetals, Physical Review Letter, 113, 2014, p256403-Journal Article, 2014, DOI , TARA - Full Text
  • Peng Jiang, Lili Kang, Xiaohong Zheng, Zhi Zeng, and Stefano Sanvito, Computational prediction of a two-dimensional semiconductor SnO2 with negative Poisson's ratio and tunable magnetism by doping, Physical Review B, 2020Journal Article, DOI
  • El Tayeb Bentria, Prathamesh Mahesh Shenai, Stefano Sanvito, Heesoo Park, Laurent Karim Bland, Nicholas Laycock and Fedwa El Mellouhi, Computational demystification of Iron Carbonyls formation under gas reforming conditions, npj material degradation, npj Materials Degradation, 8, 2024, p19-Journal Article, DOI
  • Aaron Hurley, Nadjib Baadji, Stefano Sanvito, A pertubative approach to the Kondo effect in magnetic atoms on nonmagnetic substrates, 2011Journal Article, URL , TARA - Full Text
  • A. Filippetti, C. D. Pemmaraju, P. Delugas, D. Puggioni, V. Fiorentini, S. Sanvito, A variational pseudo-self-interaction correction approach: ab-initio description of correlated oxides and molecules, 2011Journal Article, URL , TARA - Full Text

Research Expertise

Spin-transport at the atomic scale Density functional study of electronic and transport properties of spintronics materials and in particular of III-V diluted magnetic semiconductors Development of analytical and numerical techniques for quantum electronic transport using ab initio methods Density functional theory methods for strongly correlated electrons Transport properties of magnetic hybrid systems and carbon nanotubes

  • Title
    SSSLiP
    Summary
    Funding Agency
    EU
    Date From
    01/04/2022
    Date To
    31/03/2026
  • Title
    Ultra-Low Energy Electric Field Control of Nonvolatile Magnetoelectric Memory Devices'
    Summary
    Funding Agency
    SFI
    Date From
    2016
    Date To
    2018
  • Title
    ML-DFT: Powering Density Functional Theory with Machine Learning
    Summary
    Funding Agency
    Irish Research Council (IRC)
    Date From
    2021-09-01
    Date To
    2025-08-31
  • Title
    INTERFAST
    Summary
    Funding Agency
    EU
  • Title
    Spin-orbit effects in DFT.
    Summary
    5,500 Euro over 1 year
    Funding Agency
    Enterprise Ireland.
  • Title
    Current induced effects in nanoscale conductors.
    Summary
    214,000 Euro over 3 years.
    Funding Agency
    High Education Authority.
    Date From
    2003
    Date To
    2006
  • Title
    Towards a parameter-free theory for electrochemical processes
    Summary
    Funding Agency
    IRC
    Date From
    2014
    Date To
    2018
  • Title
    Multiscale corrosion Modelling for the Oil & Gas Industry
    Summary
    developing a computational multiscale framework to link fundamental atomistic processes responsible for corrosion to our current macroscopic-scale empirical knowledge with the long-time goal of optimizing the choice of materials for specific corrosive environments.
    Funding Agency
    Qatar Environment and EnerQatar Environment and Energy Research Institutegy Research Institute
    Date From
    2020-03-15
    Date To
    2024-03-15
  • Title
    LDA+U Method for diluted magnetic semiconductors.
    Summary
    5,500 Euro over 1 year.
    Funding Agency
    Enterprise Ireland.
  • Title
    ERC Support from SFI
    Summary
    ERC Support from SFI - StG - "QUEST"
    Funding Agency
    SFI
  • Title
    Western Digital
    Summary
    Advanced Materials and BioEngineering Research Centre: Engineered materials and interfaces for applications in the ICT, Medical Devices and Industrial Technology sectors
    Funding Agency
    Western Digital Technologies Inc.
    Date From
    2015
    Date To
    2016
  • Title
    Multiscale Corrosion Modeling for the Oil & Gas Industry
    Summary
    Funding Agency
    Qatar National Research Fund ("QNRF")
    Date From
    15/03/2020
    Date To
    15/03/2024
  • Title
    SDynamics: Theory of Spin Dynamics at Material Interfaces
    Summary
    Funding Agency
    Irish Research Council (IRC)
    Date From
    2021-09-01
    Date To
    2025-08-31
  • Title
    DDMM: Data-driven magnetic materials invrese design
    Summary
    Funding Agency
    Irish Research Council
    Date From
    01/09/2019
    Date To
    31/08/2023
  • Title
    Generative machine-learning models for chemical design
    Summary
    Funding Agency
    IRC
  • Title
    Ab-Initio Methods for strongly correlated diluted magnetic semiconductors.
    Summary
    184,000 Euro over 3 years
    Funding Agency
    Enterprise Ireland.
    Date From
    2002
    Date To
    2005
  • Title
    The Discovery of Energy Materials On The Flatland
    Summary
    Funding Agency
    King Abdullah Univeristy of Science and Technology
    Date From
    01/07/2019
    Date To
    30/06/2022
  • Title
    Ab-initio spin transport.
    Summary
    12,600 Euro over 2 years.
    Funding Agency
    Royal Irish Academy.
  • Title
    PROSPER
    Summary
    Theoretically calculated PROpertieS of PERiodic A-B-A-stacked 2D crytals heterostuctures
    Funding Agency
    IMRA Europe
    Date From
    2016
    Date To
    2018
  • Title
    MMDesign
    Summary
    Atomistic simulators for magnetic memories design:
    Date From
    2015
    Date To
    2019
  • Title
    The Discovery Of Energy Materials On The Flatland
    Summary
    Funding Agency
    KAUST
    Date From
    01/07/2019
    Date To
    30/06/2022
  • Title
    ML-variant: Invariant and equivariant machine learning for materials science
    Summary
    Funding Agency
    Irish Research Council
    Date From
    01/09/2022
    Date To
    31/08/2026
  • Title
    CRAQSolar
    Summary
    The CRANN-QEERI initiative for Solar Energy Harvesting Materials
    Funding Agency
    QEERI Qatar
    Date From
    01/03/2016
    Date To
    28/02/2019
  • Title
    FERROVOLT
    Summary
    For a better understanding and design of ferroelectric photovoltaics: First-principles study of optical absorption and charge-carrier transport at ferroelectric domain walls in BiFeO3
    Funding Agency
    European Commission
    Date From
    15/06/2017
    Date To
    14/06/2019
  • Title
    Emergent Magne3sm and Spin Interac3ons in Metallo-Molecular Interfaces
    Summary
    Funding Agency
    EPSRC-SFI
  • Title
    Computational Spintronics at the molecular level
    Summary
    926,705 Euro over 5 years.
    Funding Agency
    Science Foundation of Ireland.
    Date From
    2003
    Date To
    2007
  • Title
    Development of a highly Efficient and Practical Carbon Management System for Improving Qatar's Sustainability: A holistic approach
    Summary
    Funding Agency
    Qatar National Research Fund ("QNRF")
    Date From
    01/01/2021
    Date To
    01/01/2026
  • Title
    eMag: a computational platform for accelerated magnetic materials discovery
    Summary
    eMag, a computational platform for accelerated magnetic materials discovery, aims to develop a radically new approach to the design of high-performance magnets for energy, high-speed spintronics and data storage applications. The project will combine machine-learning models, constructed over both experimental and theoretical data, with high-throughput electronic structure theory and with advanced force fields for molecular and spin dynamics. We will formulate high-educated materials hypotheses, assess them and fully characterize the most promising compounds identified. Colleagues at Trinity College will attempt their synthesis. In particular, eMag will design novel: 1) permanent magnets, 2) metallic antiferromagnets, 3) lowmoment ferrimagnets and 4) magnets with a high thermal response. Our final goal is to develop a materials design tool that can drastically shorten the time between the materials discovery and applications.
    Funding Agency
    Irish Research Council
    Date From
    01/09/2019
    Date To
    31/08/2023
  • Title
    OpenDFT: Machine-learning density funcitonal theory for electronphonon models on a lattice
    Summary
    Funding Agency
    Irish Research Council (IRC)
    Date From
    2021-09-01
    Date To
    2025-08-31
  • Title
    Voltemag
    Summary
    Funding Agency
    EU
    Date From
    01/11/2022
    Date To
    30/10/2024
  • Title
    MLThermo: Machine Learning for the Rapid Design of 2D Heterostructures for Thermal Applications
    Summary
    Funding Agency
    Irish Research Council
    Date From
    01/09/2019
    Date To
    31/08/2023
  • Title
    Electronic structure theory and big data analysis for the discovery of new high-performance magnets
    Summary
    Funding Agency
    IRC
    Date From
    2016
    Date To
    2020
  • Title
    Ch3arme
    Summary
    Next Generation Ceramic Composites for Combustion Harsh Environments and Space
    Funding Agency
    European Commission
    Date From
    2016
    Date To
    2020
  • Title
    QUEST
    Summary
    Quantitative electron and spin transport theory for organic crystals based devices
    Funding Agency
    European Commission
  • Title
    Emergent Magne3sm and Spin Interac3ons in Metallo-Molecular Interfaces
    Summary
    Funding Agency
    EPSRC-SFI
    Date From
    28/10/2019
    Date To
    27/04/2024
  • Title
    Molecular Spintronics.
    Summary
    5,400 Euro over 1 year.
    Funding Agency
    Trinity College Dublin.

Nano-technology, Physics, Nano-technology, Nano-technology, Physics, Materials Science, Nano-technology, Physics, Physics, Materials Science, Materials Science, Materials Science,

Recognition

  • 2007 IUPAP Young Scientist Prize in Computational Physics September 2007
  • Fellow of the Institute of Physics (UK) April 2013
  • Elected Member of the Royal Irish Academy May 2016
  • Fellow of Trinity College April 2006
  • Elected 'Cavaliere della Stella d'Italia', Knight of the Italian Star February 2017
  • Organizer of the "Magnetism and spin injection in semiconductors" symposium at the 2004 Joint European Magnetic Symposia (Dresden)
  • Co-organizer of the "Spintronics" session at the 2003 Electronic Materials Conference
  • Organizer of the symposium on "spin injection into semiconductors" at JEMS 2004
  • Member of the Americal Physical Society
  • Reviewer for Physical Review B, Physical Review Letters, The European Physical Journal B, Europhysics Letters, Journal of Physics C: Condensed Matter, Semiconductor Science and Technology, Journal of Computational and Theoretical Nanoscience
  • Member of the editorial board of "Journal of Computational and Theoretical Nanoscience"
  • Collaborator for Contemporary Physics