Professor Stefano Sanvito
Professor of Condensed Matter Theory, Physics
Director of CRANN, CRANN
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
Peer-Reviewed Publications
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), 2024
Hugo Rossignol, Michail Minotakis, Matteo Cobelli and Stefano Sanvito, Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams, Journal of Chemical Information and Modeling, 2024
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), 2024
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, p1297-1308
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-
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, p9268-9277
Lei Zhang, Cheng Tang, Stefano Sanvito and Aijun Du, Highly Degenerate 2D Ferroelectricity in Pore Decorated Covalent/Metal Organic Frameworks,, Materials Horizon, 10, 2023, p2599-2608
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), 2023
Joshua F. Belot, Valentin Taufour, Stefano Sanvito, Gus L. W. Hart, Machine learning predictions of high-Curie-temperature materials, Applied Physics Letters, 123, (4), 2023
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 - 13541
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 -
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-
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), 2023
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), 2023
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), 2023
M. Domina, U. Patil, M. Cobelli, S. Sanvito, Cluster expansion constructed over Jacobi-Legendre polynomials for accurate force fields, Physical Review B, 108, (9), 2023
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), 2023
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"6091
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, p2485-2491
Lunghi, A. and Sanvito, S., Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations, Nature Reviews Chemistry, 2022
Simoni, J. and Sanvito, S., Conservation of angular momentum in ultrafast spin dynamics, Physical Review B, 105, (10), 2022
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), 2022
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--1806
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), 2022
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, p12424-12434
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, 2022
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, p21337-21347
Domina, M. and Cobelli, M. and Sanvito, S., Spectral neighbor representation for vector fields: Machine learning potentials including spin, Physical Review B, 105, (21), 2022
Cobelli, M. and Cahalane, P. and Sanvito, S., Local inversion of the chemical environment representations, Physical Review B, 106, (3), 2022
Domina, M., Cobelli, M., Sanvito, S., A spectral-neighbour representation for vector fields: machine-learning potentials including spin, arXiv, 2022
Cobelli, M., Cahalane, P., Sanvito, S., Inversion of the chemical environment representations, arXiv, 2022
Michelangelo Domina, Urvesh Patil, Matteo Cobelli, Stefano Sanvito, The Jacobi-Legendre potential, 2022
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, 2022
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), 2022
Simoni, J., Sanvito, S., On the conservation of the angular momentum in ultrafast spin dynamics, arXiv, 2021
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), 2021
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), 2021
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, p12046-12050
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), 2021
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--7604
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, p025030
Tiwari R., Nelson J., Xu C., Sanvito S., Reactivity of transition-metal alloys to oxygen and sulfur, Physical Review Materials, 5, (8), 2021
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), 2021
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, 2021
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), 2021
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, p2107-2114
Tang, C., Ostrikov, K., Sanvito, S., Du, A., Prediction of room-temperature ferromagnetism and large perpendicular magnetic anisotropy in a planar hypercoordinate FeB
Körbel, S., Hlinka, J., Sanvito, S., Transition between large and small electron polaron at neutral ferroelectric domain walls in BiFeO3, arXiv, 2021
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, 2021
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, 2021
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, 2021
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, 2021
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--6953
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), 2021
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, p8947
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), 2020
Lunghi, A., Sanvito, S., The limit of spin lifetime in solid-state electronic spins, arXiv, 2020
Huang, C., Narayan, A., Zhang, E., Xie, X., Ai, L., Liu, S., Yi, C., Shi, Y., Sanvito, S., Xiu, F., Edge superconductivity in multilayer WT
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), 2020
Qilong Sun, Sohee Kwon, Maria Stamenova, Stefano Sanvito, and Nicholas Kioussis, Electric field modulation of magnetism in ferrimagnetic Heusler heterostructures, Physical Review B, 2020
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, p5802-5806
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, p2998-3006
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, p7034-7040
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 Sb
Zhang, Y., Lunghi, A., Sanvito, S., Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB
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, 2020
Alessandro Lunghi, Stefano Sanvito, The Limit of Spin Lifetime in Solid-State Electronic Spins, The Journal of Physical Chemistry Letters, 2020
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--9603
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), 2020
Sabine Körbel and Stefano Sanvito, Photovoltage from ferroelectric domain walls in BiFeO3, Physical Review B, 2020
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), 2020
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, 2020
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, p467-474
Alessandro Lunghi, Stefano Sanvito, Multiple spin"phonon relaxation pathways in a Kramer single-ion magnet, The Journal of Chemical Physics, 153, (17), 2020, p174113
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, 2020
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 - 1088
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-
Zhang, Yanhui, Sanvito, Stefano, Interface engineering of graphene nanosheet reinforced ZrB2 composites by tuning surface contacts, Physical Review Materials, 3, (7), 2019
Saleh G, Xu C, Sanvito S, Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations, Angewandte Chemie - International Edition, 58, (18), 2019, p6017 - 6021
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 - 488
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
Nelson J, Tiwari R, Sanvito S, Machine learning density functional theory for the Hubbard model, Physical Review B, 99, (7), 2019
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-
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), 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, 2019
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, p165325
Droghetti A, Sanvito S, Impurity band magnetism in organic semiconductors, Physical Review B, 99, (9), 2019
Lunghi, A., Sanvito, S., Spin-phonon relaxation in molecular qubits from first principles spin dynamics, arXiv, 2019
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), 2019
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), 2019
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, peaaw2210
Zhang, Y., Sanvito, S., Interface engineering of graphene nanosheet reinforced ZrB2 composites by tuning surface, arXiv, 2019
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, p10260-10268
Ellis, Matthew O. A., Galante, Mario, Sanvito, Stefano, Role of longitudinal fluctuations in L10 FePt, Physical Review B, 100, (21), 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--13125
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--7334
Nelson, James, Sanvito, Stefano, Predicting the Curie temperature of ferromagnets using machine learning, Physical Review Materials, 3, (10), 2019
Lunghi, Alessandro, Sanvito, Stefano, How do phonons relax molecular spins?, Science Advances, 5, (9), 2019, peaax7163
Huang, C., Narayan, A., Zhang, E., Liu, S., Yi, C., Shi, Y., Sanvito, S., Xiu, F., Observation of Edge States in Multilayer WTe2, arXiv, 2019
Gabriele Saleh, Chen Xu, Stefano Sanvito, Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations, Angewandte Chemie, 131, (18), 2019, p6078--6082
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--28
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, p1366-1370
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, 2019
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 - 4286
Cardona-Serra, S. and Gaita-Arinà o, A. and Navarro-Moratalla, E. and Sanvito, S., Proposal for a Dual Spin Filter Based on [VO(C
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, p1361-1366
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-
Zhang, Y. and Sanvito, S., First-principles investigation of the thermodynamic stability of MB
Rotjanapittayakul, W. and Pijitrojana, W. and Archer, T. and Sanvito, S. and Prasongkit, J., Spin injection and magnetoresistance in MoS
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 - 2490
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: NaMO
Park, H. and Alharbi, F.H. and Sanvito, S. and Tabet, N. and El-Mellouhi, F., Searching for Photoactive Polymorphs of CsNbQ
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, p1276-1284
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 - 165
Körbel, S., Hlinka, J., Sanvito, S., Electron trapping by neutral pristine ferroelectric domain walls in BiFeO3, Physical Review B, 98, (10), 2018, p100104
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, 054425
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-
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-
Roychoudhury, S., Sanvito, S., Regan, D.D.O., XDFT: An efficient first-principles method for neutral excitations in molecules, arXiv, 2018
Galante, M., Ellis, M.O.A., Sanvito, S., Non-trivial spatial dependence of the spin torques in L10 FEPT-based tunnelling junctions, arXiv, 2018
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, p125204
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 WTe
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]
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, 2018
Simoni, J. and Stamenova, M. and Sanvito, S., Ultrafast demagnetizing fields from first principles, Physical Review B, 95, (2), 2017, p024412-
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-
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, p27344-27350
Nakamura, H. and Rungger, I. and Sanvito, S. and Inoue, N. and Tominaga, J. and Asai, Y., Resistive switching mechanism of GeTe-Sb
Cardona-Serra, S., Gaita-Ariño, A., Navarro-Moratalla, E., Sanvito, S., Proposal for a dual spin filter based on [VO(C3S4O)2]2-, arXiv, 2017
Shukla, G. and Archer, T. and Sanvito, S., HfO2 and SiO2 as barriers in magnetic tunneling junctions, Physical Review B, 95, (18), 2017, p184410-
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, p6389-6395
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, pe1602241
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 -
Simoni, J. and Stamenova, M. and Sanvito, S., Ab initio dynamical exchange interactions in frustrated antiferromagnets, Physical Review B, 96, (5), 2017, p054411-
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-
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-
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, 2017
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 VO
Cardona-Serra, S., Gaita-Ariño, A., Stamenova, M., Sanvito, S., Theoretical Evaluation of [VIV("-C
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-
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, p6051-6059
Žic, M., Archer, T., Sanvito, S., Designing magnetism in Fe-based Heusler alloys: A machine learning approach, arXiv, 2017
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, p045018
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), 2017
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-
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)-
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-
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 Cd
Cardona-Serra, S. and Gaita-Ariño, A. and Stamenova, M. and Sanvito, S., Theoretical Evaluation of [VIV(α-C
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 - 227
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, p135-164
Montes E, Rungger I, Sanvito S, Schwingenschlögl U, Tunneling magnetoresistance in Si nanowires, New Journal of Physics, 18, (11), 2016, 113024-
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 -
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 ZrTe
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 -
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-
Fumanal M, Wagner L.K, Sanvito S, Droghetti A, Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)
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-
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-
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, p91-132
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-
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 -- 476
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, p140202
Jiao Y, Zhou L, Ma F, Gao G, Kou L, Bell J, Sanvito S, Du A, Predicting Single-Layer Technetium Dichalcogenides (TcX
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 -
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 - 25673
Jiang Z, Wang H, Shen Z, Sanvito S, Hou S, Effects of the molecule-electrode interface on the low-bias conductance of Cu-H
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 - 4762
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), 2016
Dolui K, Sanvito S, Dimensionality-driven phonon softening and incipient charge density wave instability in TiS
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-
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), 2016
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 - 2277
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 -
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-
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 - 10315
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/Alq
Motta, C. El-Mellouhi, F. Kais, S. Tabet, N. Alharbi, F. Sanvito, S., Revealing the role of organic cations in hybrid halide perovskite CH
Murat, A. Rungger, I. Sanvito, S. Schwingenschlögl, U., Mechanism of H
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), 2015
Narayan, A., Rungger, I., Sanvito, S., Single atom anisotropic magnetoresistance on a topological insulator surface, New Journal of Physics, 17, 2015, p033021-
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), 2015
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]
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, p9568-9573
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 , 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, 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 - 2886
Motta C, El-Mellouhi F, Sanvito S, Charge carrier mobility in hybrid halide perovskites, Scientific Reports, 5, 2015, p12746-
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), 2015
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 TiS
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, pp34-36
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, p8563
Jakobs S, Narayan A, StadtmÌller 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 - 6029
Naydenov, B., Rungger, I., Mantega, M., Sanvito, S., Boland, J.J., Single-atom based coherent quantum interference device structure, Nano Letters, 15, (5), 2015, p2881-2886
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/MoS
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, p8563
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 - 19240
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, p1306-1317
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 - 6030
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-
Awadhesh Narayan, Domenico Di Sante, Silvia Picozzi, and Stefano Sanvito., Topological Tuning in Three-Dimensional Dirac Semimetals, Physical Review Letter, 113, 2014, p256403-
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)-
A. Akande, S. Bhattacharya, T. Cathcart, and S. Sanvito, First principles study of the struc - Journal of Physical Chemistry, 140, 2014, p074301
Sandip Bhattacharya, Akinlolu Akande, and Stefano Sanvito, Spin transport properties of triarylamine-based nanowires, Chemical Communications, 50, 2014, p6626-
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), 2014
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-
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-
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), 2014
I. Popov, M. Mantega, A. Narayan, and S. Sanvito, Proximity-induced topological state in graphene, Physical Review B, 90, 2014, p035418-
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-
Narayan, A, Sanvito, S, Multiprobe quantum spin Hall bars, European Physical Journal B, 87, (2), 2014, p43-
A. Droghetti, M. Cinchetti, and S. Sanvito, Electronic structure of metal quinoline molecules from G0W0 calculations, Physical Review B, 89, 2014, p245137-
Awadhesh Narayan, Ivan Rungger, Andrea Droghetti, and Stefano Sanvito, Ab initio transport across bismuth selenide surface barriers., Physical Review B, 90, 2014, p205431-
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-
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-
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-
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, p3319-3323
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-
C. Motta and S. Sanvito, Charge transport properties of durene crystals from first-principles, Journal of Chemical Theory and Computation, 10, 2014, p4624-
Cremades, E., Pemmaraju, C.D., Sanvito, S., Ruiz, E., Spin-polarized transport through single-molecule magnet Mn6 complexes, Nanoscale, 5, (11), 2013, p4751-4757
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, p3654-3659
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-
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-
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-
Maria Stamenova and Stefano Sanvito , Dynamical exchange interaction from time-dependent spin density functional theory, Physical Review B, 88, (10), 2013, p104423-
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. 184429
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-
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 - 3660
Caffrey, N.M., Fritsch, D., Archer, T., Sanvito, S., Ederer, C., Spin-filtering efficiency of ferrimagnetic spinels CoFe
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, p191-201
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-
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-
Awadhesh Narayan, Aaron Hurley and Stefano Sanvito , Gate controlled spin pumping at a quantum spin Hall edge, Applied Physics Letters, 103, 2013, p142407-
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, p887-891
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-
Dolui, K., Rungger, I., Sanvito, S., Origin of the n-type and p-type conductivity of MoS
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-
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. 235411
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. 205439
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-
Hurley, A., Baadji, N., Sanvito, S., Spin inelastic electron spectroscopy for single magnetic atoms, Fundamentals of Picoscience, 2013, p271-492
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 - 579
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-
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-
Chi", V., Droghetti, A., Isai, R., Morari, C., Rungger, I., Sanvito, S., DFT structural investigation on Fe(1,10-phenanthroline)
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. 165402
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 -
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, pp7-62
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 184429
Aaron Hurley, Awadhesh Narayan, and Stefano Sanvito , Spin-pumping and inelastic electron tunneling spectroscopy in topological insulators, Physics Review B, 87, (24), 2013, p245410-
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-
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 - 4397
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, 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, p227
Kapildeb Dolui, Chaitanya Das Pemmaraju and Stefano Sanvito, Electric Field Effects on Armchair MoS2 Nanoribbons, ACS Nano, 6, (6), 2012, p4823 - 4834
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-
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-
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), 2012
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), 2012
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-
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, 2012
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)-
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-
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-
Ante Bilić and Stefano Sanvito, Anomalous length dependence of conductance of aromatic nanoribbons with amine anchoring groups, Physical Review B, 86, (12), 2012, p125409-
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-
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, p194707
Kurt, H., Baadji, N., Rode, K., Venkatesan, M., Stamenov, P., Sanvito, S., Coey, J.M.D., Magnetic and electronic properties of D0
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-
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, p3037-3041
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, - 039905
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, p3174-3179
Stefano Sanvito and V. Alek Dediu, Spintronics: News from the organic arena, Nature Nanotechnology, 7, ( ), 2012, p696-697
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-
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, p509-18
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-
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, p3468-3480
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-
Bo Song, Gianaurelio Cuniberti, Stefano Sanvito and Haiping Fang, Nucleobase adsorbed at graphene devices: Enhance bio-sensorics, Applied Physics Letters, 10, (6), 2012, p063101-
Nuala Mai Caffrei, Spin-Dependent Transport in Multifunctional Tunnel Junctions, Trinity College Dublin, 2012
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, p197207
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, p3037
Awadhesh Narayan, Ivan Rungger and Stefano Sanvito, Topological surface states scattering in antimony, Physical Review B, 86, (20), 2012, p201402(R)-
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, p115436
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, p4
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-
Andrea Droghetti, Electron correlation and magnetism in molecules and solids, Trinity College Dublin, 2012
Clotilde S. Cucinotta, Ivan Rungger and Stefano Sanvito, First Principles Study of Electron Tunneling through Ice, Journal of Chemical Physics, 116, (42), 2012, p22129-22138
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. 099601
N. Baadji and S. Sanvito, Giant Resistance Change across the Phase Transition in Spin-Crossover Molecules, Physical Review Letters, 108, (21), 2012, 217201
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 035318
Igor Popov, Nadjib Baadji and Stefano Sanvito, Magnetism and Antiferroelectricity in MgB6, Physical Review Letters, 108, (10), 2012, p107205-
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-
A. Droghetti and S. Sanvito , Electric Field Control of Valence Tautomeric Interconversion in Cobalt Dioxolene, Physical Review Letters, 107, 2011, p047201
Aaron Hurley, Nadjib Baadji, and Stefano Sanvito , Spin-flip inelastic electron tunneling spectroscopy in atomic chains, Physical Review B, 84, (3), 2011, 035427
Stefano Sanvito, Molecular Spintronics, Chemical Society Reviews , 40, (3336), 2011
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, p795-804
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, p224403
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-
Stefano Sanvito, Organic spintronics: Filtering spins with molecules, Nature Materials, 10, 2011, p484-
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, p085445
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: 195321
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-
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, p205436
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, p195127
Yijian Ouyang, Stefano Sanvito and Jing Guo, Effects of edge chemistry doping on graphene nanoribbon mobility, Surface Science, 605, (17-18), 2011, p1643-
Maruccio, G., Sanvito, S., Hoffmann, G., Wiesendanger, R., Rowan, A. , International Conference "Trends in Spintronics and Nanomagnetism", 2011, - 011001
Sanvito, S., Electron transport theory for large systems, RSC Theoretical and Computational Chemistry Series, 2011, p179-224
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, p115114
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, p125409
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, p165402
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-
A. Pertsova, M. Stamenova, and S. Sanvito , Electrical control of spin dynamics in finite one-dimensional systems, Physical Review B, 84, (15), 2011, p155436-
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, p220402
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, p174437
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-
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, p2635-2642
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, p10805-10811
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, p155203
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-
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, 2274-2282
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, p155101
Stefano Sanvito, Seeing the spin through, Nature, 467, 2010, p664 - 665
Yu, J.-X., Chen, X.-R., Sanvito, S., Electronic transport across S9 sulfur clusters, Physical Review B - Condensed Matter and Materials Physics, 82, (8), 2010
A. Droghetti, C. D. Pemmaraju, and S. Sanvito , Polaronic distortion and vacancy-induced magnetism in MgO, Phys. Rev. B, 81, 2010, p092403
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, p21893-21899
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-
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. 085412
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. 445501
Sanvito, S., Molecular spintronics: The rise of spinterface science, Nature Physics, 6, (8), 2010, p562-564
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, p1-11
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-
Ruairi Hanafin, Thomas Archer and Stefano Sanvito , Magnetism of wurtzite CoO nanoclusters, Physical Review B, 81, (5), 2010, p054441
I. Rungger, X. Chen, U. Schwingenschlögl, and S. Sanvito, Finite-bias electronic transport of molecules in a water solution , Physical Review B , 81, 2010, p235407
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. 125426
Hanafin, R., Sanvito, S., Oxygen defect origin of ferromagnetism in ZnCoO, Journal of Magnetism and Magnetic Materials, 322, (9-12), 2010, p1209-1211
Sanvito, S., Surface science: Seeing the spin through, Nature, 467, (7316), 2010, p664-665
A.R. Rocha and S. Sanvito, Electronic transport at the nanoscale: Theoretical and computational aspects, Saarbr" ucken (Germany), LAP Lambert Academic Publishing, 2010
Bo Song, Stefano Sanvito and Haiping Fang, Anomalous I-V curve for mono-atomic carbon chains, New Journal of Physics, 12, 2010, p103017
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, p054703
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-
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, p13840-13847
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. 179901
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, p083061
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, p214432
Szulczewski G, Sanvito S, Coey M, A spin of their own., Nature materials, 8, (9), 2009, p693-5
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, p174414
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, p4137
A. Droghetti and S. Sanvito, Electron doping and magnetic moment formation in Nand C-doped MgO, Applied Physics Letters, 94, 2009, p252505
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, p075127
C. Toher, I. Rungger, and S. Sanvito, Simulating STM transport in alkanes from first principles, Physical Review B, 79, 2009, p205427
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, p315001
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, p844
S.Sanvito, C.D. Pemmaraju, Comment on Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO, Physics Review Letter, 102, 2009, p159701-
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, p235426
Andrea Droghetti, Nadjib Baadji, and Stefano Sanvito, MgN: a new promising material for spintronic applications, Physical Review B, 80, 2009, p235310
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, p057202
C.D. Pemmaraju, I. Rungger, and S. Sanvito, Ab initio calculation of the biasdependent transport properties of Mn12 molecules, Physical Review B, 80, 2009, p104422
William Lee, Nicola Jean, Stefano Sanvito, Exploring the limits of the self consistent Born approximation for inelastic electronic transport, Physical Review B, 79, 2009, p085120
Atomistic Spin Dynamics in, The Oxford Handbook of Nanoscience and Technology, Oxford, Oxford University Press, 2009, pp167 - 213, [M. Stamenova and S. Sanvito.]
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, p094414
Sanvito, S., Heinonen, O., Dediu, V.A., Rizzo, N., Materials Research Society Symposium Proceedings: Preface, Materials Research Society Symposium Proceedings, 1183, 2009
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]
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, p335301
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, pp263
Greg Szulczewski, Stefano Sanvito, and Michael Coey, A spin of their own, Nature Materials, 8, 2009, p693-
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, p813
Sujeet K. Shukla and Stefano Sanvito, Electron transport across electrically switchable magnetic molecules, Physical Review B, 80, 2009, p184429
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, p385401
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, p3456
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, p235420
Chaitanya Das Pemmaraju, S. Sanvito, and K. Burke. , Polarizability of molecular chains: A self-interaction correction approach. , Phys. Rev. B, 77, 2008, p121204(R)
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), 2008
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 - 111
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, p113301
Andrea Droghetti, C.D. Pemmaraju, and Stefano Sanvito, Predicting d0 magnetism: Self-interaction correction scheme, Physical Review B , 78, 2008, p140404(R)
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), 2008
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, p024430
C. Toher and S. Sanvito., Effects of self-interaction corrections on the transport properties, Phys. Rev. B, 77, 2008, p155402
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), 2008
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, p163104
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, p3640
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), 2008
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, p155107
M. Stamenova, T.N. Todorov, and S. Sanvito, Newtonian origin of the spin motive force in ferromagnetic atomic wires, Phys. Rev. B, 77, 2008, p054439
T. Archer, R. Hanafin, and S. Sanvito., Magnetism of CoO polymorphs. , Phys. Rev. Lett., 78, 2008, 014431
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, p035407
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, p054428
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, p074710
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, p194710
C. Toher and S. Sanvito, Efficient Atomic Self-Interaction Correction Scheme for Nonequilibrium Quantum Transport, Phys. Rev. Lett., 99, 2007, p056801-
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 - e936
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), 2007
A. Akande and S. Sanvito, Exchange parameters from approximate self-interaction correction scheme, J. Chem. Phys., 127, 2007, p034112-
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-
S. Sanvito. , Injecting and controlling spins in organic materials., J. Mater. Chem, 17, 2007, p4455
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-
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, p345203-34209
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, p054435
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 - 220
A.R. Rocha and S. Sanvito, Resonant magnetoresistance in organic spin-valves., J. Appl. Phys, 101, 2007, p09B102-
S. Sanvito., Spintronics goes plastic, Nature Materials (News & Views), , 6, 2007, p903
Sanvito, S., Organic electronics: Memoirs of a spin, Nature Nanotechnology, 2, (4), 2007, p204-206
Sanvito, S., Organic electronics: Spintronics goes plastic, Nature Materials, 6, (11), 2007, p803-804
S. Sanvito, Memoirs of a spin., Nature Nanotech, 2, 2007, p204-
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 - 547
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-
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 - 483
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-
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 - e187
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 - e190
S. Sanvito., Memoirs of a spin., Nature Nanotechnology (News & Views), , 2, 2007, p204-206
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-
S. Sanvito and A.R. Rocha, Molecular-Spintronics: the art of driving spin through molecules, J. Comput. Theor. Nanosci., 3, 2006, p624-
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-
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-
I. Rungger and S. Sanvito, Ab initio study on the magnetostructural properties of MnAs, Phys. Rev. B, 74, 2006, p024429
I. Rungger and S. Sanvito., First Principles Study of the Phase Transitions of MnAs., MRS Proceedings, MRS Proceedings, 2006
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, p08J301
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-
N. Jean and S.Sanvito., Inelastic transport in molecular spin valves., Phys. Rev. B, 73, 2006, p094433-
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-
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), 2006
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, p7999-8013
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, pp941E
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-
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 - 339
Das Pemmaraju, C., Sanvito, S., Ferromagnetism driven by intrinsic point defects in HfO2, Physical Review Letters, 94, (21), 2005
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
Govender P, McAuley G, Hamilton S, Bladder Watch, Canadian Association of Radiology Journal, 56, (3), 2005, p177 - 177
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-
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, p132-137
Taddei, F., Sanvito, S.and Lambert, C. J., Material-specific spin filtering in ferromagnet/superconductor ballistic nanojunctions., J. Comput. Theor. Nanosci., 2, 2005, p132-
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-
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, pp1391-1394
C. Das Pemmaraju and S. Sanvito, HfO2: a new direction for intrinsic defect driven ferromagnetism, Phys. Rev. Lett., 94, 2005, p217205-
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 - 289
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), 2005
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-
M. Stamenova, S. Sanvito, and T. Todorov., Current-driven magnetic rearrangements in spin-polarized point contacts., Phys. Rev. B, 72, 2005, p134407-
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-
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 - e1584
Ferreira, M. S. and Sanvito, S., Contact-induced spin polarization in carbon nanotubes., Phys. Rev. B,, 69, (3), 2004, p035407-
Sanvito, S., Carbon nanotubes go magnetic, 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, p1571-1572
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 - 65
Michael Coey and Stefano Sanvito, The magnetism of carbon, Physics World, 17, (11), 2004, p33-37
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.]
Sanvito, S., Ab-initio spin transport at the nanoscale, XIV Worlshop on computational materials science, Geremeas (Italy), September 2004, 2004
Ab initio methods for spin transport at nanoscale level. in, Handbook of Computational Nanotechnology, Stevenson Ranch, California, American Scientific Publishers, 2004, [Sanvito, S.]
Sanvito, S., Computational Spintronics at the Molecular Level, 2004, -
Coey, J. M. D. and Sanvito, S., Magnetic semiconductors and half-metals., Journal of Physics D - Applied Physics, 37, 2004, p988-993
J.M.D. Coey and S. Sanvito., The magnetism of carbon, Physics World, November, 2004, p33 - 37
Sanvito, S., 'Computational Spintronics in highly confined systems', 3rd International Conference on Computational Modeling and simulation of materials, Acireale (Italy), June 2004, 2004
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), 2004
Rocha, A. R., and Sanvito, S., Asymmetric I-V characteristics and magnetoresistance, Phys. Rev. B,, 70, (9), 2004, p235209-
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 - 1572
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-L161
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-
Sanvito, S., New spin may give super-fast chips, 2003, -
Sanvito, S., Ferromagnetism and metallic state in digital (Ga,Mn)as heterostructures., Phys. Rev. B,, 68, (5), 2003, p054425-
Sanvito, S., 'Are (Ga,Mn)As and (Ga,Mn)N really different ?', Psi-K workshop on Diluted Magnetic Semiconductors, Lyon (France), June 2003, 2003
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, p605-608
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, p85-104
Sanvito, S., 'Ab-initio transport in digital ferromagnetic heterostructures', 2002 Electronic Materials Conference, University of California Santa Barbara, June 2002, 2002
Sanvito, S., Hill, Nicola A., First principle study of intrinsic defects in (Ga,Mn)As., 242-245, (1), J. Magn. Magn. Mater., 2002, pp441-446
Sanvito, S., 'Electronic Structures, properties and modeling of CNT', Molecular Electronics and Nanotechnology Summer School 2002, Trinity College Dublin, September 2002, 2002
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 - 608
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, p605-608
Sanvito, S., 'Electronic Structures, properties and modeling of CNT', 2002
Sanvito, S., 'Diluted magnetic semiconductors for Spintronics applications', TFDOM-3: Magnetic Devices based on thin film multilayers, Trinity College Dublin, July 2002, 2002
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, pp252-257
Sanvito, S., Fractional effects in nanotubes explained, 2002, -
Taddei, F., Sanvito, S. and Lambert, C. J., Spin polarized transport in F/S nanojunctions., J. Low. Temp. Phys.,, 124, (1-2), 2001, p305-320
Sanvito, S., Ordejón, P., Hill, N.A., First-principles study of the origin and nature of ferromagnetism in Ga
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, p3493
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, p124041-124044
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, p165206
Sanvito, S., Ordejón, P., Hill, N.A., First-principles study of the origin and nature of ferromagnetism in Ga
Sanvito, S., 'Exchange constants in diluted magnetic semiconductors from first principles', WIS-UCSB-EPFL-ETHZ Meeting, 2001, Lausanne (Switzerland), September 2001, 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, 2001
Sanvito, S. and Hill, Nicola A., Ab initio transport theory for digital ferromagnetic heterostructures., Phys. Rev. Lett.,, 87, (26), 2001, p267202
Sanvito, S. and Hill, Nicola A., Ground state of half-metallic zincblende MnAs., Phys. Rev. B,, 62, (23), 2000, p15553 - 15560
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.]
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 - 14228
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, p12404
Sanvito, S., Kwon, Y. -K., Tom"anek, D. and Lambert, C. J, Fractional quantum conductance in carbon nanotubes., Phys. Rev. Lett.,, 84, (9), 2000, p1974-7
Seviour, R., Sanvito, S., Lambert, C. J. and Jefferson, J. H., Anomalous magnetoresistance of magnetic multilayers., J. Phys.: Cond. Matter, 12, 2000, pL621-L626
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, pp105-107
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 - 7394
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, p7385-7394
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, pp101-103
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 - 4941
Sanvito. S., Giant Magnetoresistance and Quantum Transport in Magnetic Hybrid Nanostructures., University of Lancaster, 1999
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, p11936-11948
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, p11936
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, 1998
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-L697
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, p2403-2408
Sanvito, S., QED Coherence in Ferromagnetic Nanoparticles, University of Milan,, 1994
Non-Peer-Reviewed Publications
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-
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, 2020
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, 2011
Aaron Hurley, Nadjib Baadji, Stefano Sanvito, A pertubative approach to the Kondo effect in magnetic atoms on nonmagnetic substrates, 2011
Research Expertise
Description
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 nanotubesProjects
- Title
- Voltemag
- Funding Agency
- EU
- Date From
- 01/11/2022
- Date To
- 30/10/2024
- Title
- SSSLiP
- Funding Agency
- EU
- Date From
- 01/04/2022
- Date To
- 31/03/2026
- Title
- Multiscale Corrosion Modeling for the Oil & Gas Industry
- Funding Agency
- Qatar National Research Fund ("QNRF")
- Date From
- 15/03/2020
- Date To
- 15/03/2024
- Title
- Development of a highly Efficient and Practical Carbon Management System for Improving Qatar's Sustainability: A holistic approach
- Funding Agency
- Qatar National Research Fund ("QNRF")
- Date From
- 01/01/2021
- Date To
- 01/01/2026
- Title
- Emergent Magne3sm and Spin Interac3ons in Metallo-Molecular Interfaces
- Funding Agency
- EPSRC-SFI
- Date From
- 28/10/2019
- Date To
- 27/04/2024
- Title
- ML-variant: Invariant and equivariant machine learning for materials science
- Funding Agency
- Irish Research Council
- Date From
- 01/09/2022
- Date To
- 31/08/2026
- Title
- INTERFAST
- Funding Agency
- EU
- 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
- MLThermo: Machine Learning for the Rapid Design of 2D Heterostructures for Thermal Applications
- Funding Agency
- Irish Research Council
- Date From
- 01/09/2019
- Date To
- 31/08/2023
- Title
- DDMM: Data-driven magnetic materials invrese design
- Funding Agency
- Irish Research Council
- Date From
- 01/09/2019
- Date To
- 31/08/2023
- Title
- The Discovery Of Energy Materials On The Flatland
- Funding Agency
- KAUST
- Date From
- 01/07/2019
- Date To
- 30/06/2022
- 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
- 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
- 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
- Ultra-Low Energy Electric Field Control of Nonvolatile Magnetoelectric Memory Devices'
- Funding Agency
- SFI
- Date From
- 2016
- Date To
- 2018
- Title
- Electronic structure theory and big data analysis for the discovery of new high-performance magnets
- 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
- 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
- MMDesign
- Summary
- Atomistic simulators for magnetic memories design:
- Date From
- 2015
- Date To
- 2019
- Title
- Towards a parameter-free theory for electrochemical processes
- Funding Agency
- IRC
- Date From
- 2014
- Date To
- 2018
- Title
- ERC Support from SFI
- Summary
- ERC Support from SFI - StG - "QUEST"
- Funding Agency
- SFI
- Title
- QUEST
- Summary
- Quantitative electron and spin transport theory for organic crystals based devices
- Funding Agency
- European Commission
- 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
- 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
- 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
- LDA+U Method for diluted magnetic semiconductors.
- Summary
- 5,500 Euro over 1 year.
- Funding Agency
- Enterprise Ireland.
- Title
- Spin-orbit effects in DFT.
- Summary
- 5,500 Euro over 1 year
- Funding Agency
- Enterprise Ireland.
- Title
- Ab-initio spin transport.
- Summary
- 12,600 Euro over 2 years.
- Funding Agency
- Royal Irish Academy.
- Title
- The Discovery of Energy Materials On The Flatland
- Funding Agency
- King Abdullah Univeristy of Science and Technology
- Date From
- 01/07/2019
- Date To
- 30/06/2022
- Title
- Molecular Spintronics.
- Summary
- 5,400 Euro over 1 year.
- Funding Agency
- Trinity College Dublin.
- Title
- Generative machine-learning models for chemical design
- Funding Agency
- IRC
- Title
- Emergent Magne3sm and Spin Interac3ons in Metallo-Molecular Interfaces
- Funding Agency
- EPSRC-SFI
- 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
- SDynamics: Theory of Spin Dynamics at Material Interfaces
- Funding Agency
- Irish Research Council (IRC)
- Date From
- 2021-09-01
- Date To
- 2025-08-31
- Title
- OpenDFT: Machine-learning density funcitonal theory for electronphonon models on a lattice
- Funding Agency
- Irish Research Council (IRC)
- Date From
- 2021-09-01
- Date To
- 2025-08-31
- Title
- ML-DFT: Powering Density Functional Theory with Machine Learning
- Funding Agency
- Irish Research Council (IRC)
- Date From
- 2021-09-01
- Date To
- 2025-08-31
Recognition
Awards and Honours
Elected 'Cavaliere della Stella d'Italia', Knight of the Italian Star
Elected Member of the Royal Irish Academy
Fellow of the Institute of Physics (UK)
2007 IUPAP Young Scientist Prize in Computational Physics
Fellow of Trinity College
Memberships
Member of the Americal Physical Society
Organizer of the symposium on "spin injection into semiconductors" at JEMS 2004
Collaborator for Contemporary Physics
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
Organizer of the "Magnetism and spin injection in semiconductors" symposium at the 2004 Joint European Magnetic Symposia (Dresden)
Member of the editorial board of "Journal of Computational and Theoretical Nanoscience"
Co-organizer of the "Spintronics" session at the 2003 Electronic Materials Conference