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Dr. Alessandro Lunghi

Dr. Alessandro Lunghi

Assistant Professor, Physics

www.tcd.ie/Physics/research/groups/quantum-materials-dynamics/

Biography

After a BSc and a MSc in Chemistry, Alessandro was awarded a PhD from the University of Florence, Italy, in 2016. He then moved to the School of Physics at Trinity College Dublin, where he began his postdoc activity in the group of Prof. Sanvito. His research interests lie at the boundary between spin relaxation theory, quantum science, and machine learning for new materials design. In 2020 he was awarded an ERC Starting Grant to pursue his own research vision. Alessandro is now leading a growing research group that works in the development of artificial intelligence methods for the design of new magnetic molecules for quantum technologies. Since February 2021 he holds the positions of Assistant Professor in Physics at Trinity College Dublin and of Funded Investigator at the Amber Research Centre.

Publications and Further Research Outputs

  • Lunghi, A. and Totti, F. and Sessoli, R. and Sanvito, S., The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets, Nature Communications, 8, (14620), 2017, p085126-Journal Article, 2017, DOI , URL , TARA - Full Text
  • Lunghi, A. and Totti, F. and Sanvito, S. and Sessoli, R., Intra-molecular origin of the spin-phonon coupling in slow-relaxing molecular magnets, Chemical Science, 8, (9), 2017, p6051-6059Journal Article, 2017, DOI , URL , TARA - Full Text
  • Lunghi, Alessandro, Sanvito, Stefano, How do phonons relax molecular spins?, Science Advances, 5, (9), 2019, peaax7163Journal Article, 2019, DOI , TARA - Full Text
  • Lunghi, Alessandro, Sanvito, Stefano, A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes" reactivity, Science Advances, 5, (5), 2019, peaaw2210Journal Article, 2019, DOI , TARA - Full Text
  • Lunghi, Alessandro, Sanvito, Stefano, Electronic spin-spin decoherence contribution in molecular qubits by quantum unitary spin dynamics, Journal of Magnetism and Magnetic Materials, 487, 2019, p165325Journal Article, 2019, DOI , TARA - Full Text
  • Albino, Andrea, Benci, Stefano, Tesi, Lorenzo, Atzori, Matteo, Torre, Renato, Sanvito, Stefano, Sessoli, Roberta, Lunghi, Alessandro, First-Principles Investigation of Spin"Phonon Coupling in Vanadium-Based Molecular Spin Quantum Bits, Inorganic Chemistry, 58, (15), 2019, p10260-10268Journal Article, 2019, DOI
  • Alessandro Lunghi, Stefano Sanvito, The Limit of Spin Lifetime in Solid-State Electronic Spins, The Journal of Physical Chemistry Letters, 2020Journal Article, 2020, TARA - Full Text
  • Alessandro Lunghi, Stefano Sanvito, Multiple spin"phonon relaxation pathways in a Kramer single-ion magnet, The Journal of Chemical Physics, 153, (17), 2020, p174113Journal Article, 2020, DOI , TARA - Full Text
  • Lunghi, A., Sanvito, S., Surfing Multiple Conformation-Property Landscapes via Machine Learning: Designing Single-Ion Magnetic Anisotropy, Journal of Physical Chemistry C, 124, (10), 2020, p5802-5806Journal Article, 2020, DOI , TARA - Full Text
  • Garlatti, E., Tesi, L., Lunghi, A., Atzori, M., Voneshen, D.J., Santini, P., Sanvito, S., Guidi, T., Sessoli, R., Carretta, S., Unveiling phonons in a molecular qubit with four-dimensional inelastic neutron scattering and density functional theory, Nature Communications, 11, (1), 2020Journal Article, 2020, DOI , TARA - Full Text
  • Fabio Santanni, Andrea Albino, Matteo Atzori, Davide Ranieri, Enrico Salvadori, Mario Chiesa, Alessandro Lunghi, Andrea Bencini, Lorenzo Sorace, Federico Totti, Roberta Sessoli, Probing Vibrational Symmetry Effects and Nuclear Spin Economy Principles in Molecular Spin Qubits, Inorganic Chemistry, 2021Journal Article, 2021
  • Lorenzo Poggini, Alessandro Lunghi, Alberto Collauto, Antonio Barbon, Lidia Armelao, Agnese Magnani, Andrea Caneschi, Federico Totti, Lorenzo Sorace, Matteo Mannini, Chemisorption of nitronyl"nitroxide radicals on gold surface: an assessment of morphology, exchange interaction and decoherence time, Nanoscale, 2021Journal Article, 2021
  • Yanhui Zhang, Alessandro Lunghi, Stefano Sanvito, Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2, Acta Materialia, 186, 2020, p467--474Journal Article, 2020
  • Andrea Cornia, Anne-Laure Barra, Vladimir Bulicanu, Rodolphe Clérac, Miguel Cortijo, Elizabeth A. Hillard, Rita Galavotti, Alessandro Lunghi, Alessio Nicolini, Mathieu Rouzières, Lorenzo Sorace, Federico Totti, The Origin of Magnetic Anisotropy and Single-Molecule Magnet Behavior in Chromium(II)-Based Extended Metal Atom Chains, Inorganic Chemistry, 59, (3), 2020, p1763--1777Journal Article, 2020
  • Aivaras Dirvanauskas, Rita Galavotti, Alessandro Lunghi, Alessio Nicolini, Fabrizio Roncaglia, Federico Totti, Andrea Cornia, Solution structure of a pentachromium(ii) single molecule magnet from DFT calculations, isotopic labelling and multinuclear NMR spectroscopy, Dalton Transactions, 2018Journal Article, 2018
  • Guglielmo Fernandez Garcia, Alessandro Lunghi, Federico Totti, Roberta Sessoli, The disclosure of mesoscale behaviour of a 3d-SMM monolayer on Au(111) through a multilevel approach, Nanoscale, 2018Journal Article, 2018
  • Matteo Atzori, Lorenzo Tesi, Stefano Benci, Alessandro Lunghi, Roberto Righini, Andrea Taschin, Renato Torre, Lorenzo Sorace, Roberta Sessoli, Spin Dynamics and Low Energy Vibrations: Insights from Vanadyl-Based Potential Molecular Qubits, Journal of the American Chemical Society, 139, (12), 2017, p4338--4341Journal Article, 2017
  • Alessandro Lunghi, Federico Totti, The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe4 SMM Building Block [Fe2(OCH3)2(dbm)4] Dimer, Inorganics, 4, (4), 2016, p28Journal Article, 2016
  • Francesco Bartoli, Andrea Bencini, Alessandra Garau, Claudia Giorgi, Vito Lippolis, Alessandro Lunghi, Federico Totti, Barbara Valtancoli, Di- and Triphosphate Recognition and Sensing with Mono- and Dinuclear Fluorescent Zinc(II) Complexes: Clues for the Design of Selective Chemosensors for Anions in Aqueous Media, Chem. Eur. J., 2016Journal Article, 2016
  • Guglielmo Fernandez Garcia, Alessandro Lunghi, Federico Totti, Roberta Sessoli, Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au(111): An Integrated Ad Hoc FF and DFT Study, J. Phys. Chem. C, 120, (27), 2016, p14774--14781Journal Article, 2016
  • L. Tesi, A. Lunghi, M. Atzori, E. Lucaccini, L. Sorace, F. Totti, R. Sessoli, Giant spin"phonon bottleneck effects in evaporable vanadyl-based molecules with long spin coherence, Dalton Trans., 2016Journal Article, 2016
  • Alessandro Lunghi, Marcella Iannuzzi, Roberta Sessoli, Federico Totti, Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics, J. Mater. Chem. C, 3, (28), 2015, p7294--7304Journal Article, 2015
  • Tiziano Marzo, Serena Pillozzi, Ondrej Hrabina, Jana Kasparkova, Viktor Brabec, Annarosa Arcangeli, Gianluca Bartoli, Mirko Severi, Alessandro Lunghi, Federico Totti, Chiara Gabbiani, Adóracion G. Quiroga, Luigi Messori, cis-Pt I 2 (NH 3 ) 2 : a reappraisal, Dalton Trans., 44, (33), 2015, p14896--14905Journal Article, 2015
  • Alessandro Lunghi, Federico Totti, DFT magnetic characterization of a Fe 4 SMMs series: from isotropic exchange interactions to multi-spin zero field splitting, J. Mater. Chem. C, 2, (39), 2014, p8333--8343Journal Article, 2014
  • Lunghi, Alessandro, Insights into the Spin-Lattice Dynamics of Organic Radicals Beyond Molecular Tumbling: A Combined Molecular Dynamics and Machine-Learning Approach, Applied Magnetic Resonance, 51, (11), 2020, p1343-1356Journal Article, 2020, DOI
  • Briganti, Matteo, Santanni, Fabio, Tesi, Lorenzo, Totti, Federico, Sessoli, Roberta, Lunghi, Alessandro, A Complete Ab Initio View of Orbach and Raman Spin"Lattice Relaxation in a Dysprosium Coordination Compound, Journal of the American Chemical Society, 2021Journal Article, 2021, DOI
  • Dong, R., Lunghi, A., Sanvito, S., Stiffness and atomic-scale friction in superlubricant MoS2 bilayers, The Journal of Physical Chemistry Letters, 14, (26), 2023, 6086"6091Journal Article, 2023, DOI , TARA - Full Text
  • Poggini, Lorenzo, Tancini, Erik, Danieli, Chiara, Sorrentino, Andrea Luigi, Serrano, Giulia, Lunghi, Alessandro, Malavolti, Luigi, Cucinotta, Giuseppe, Barra, Anne"Laure, Juhin, Amélie, Arrio, Marie"Anne, Li, Weibin, Otero, Edwige, Ohresser, Philippe, Joly, Loïc, Kappler, Jean Paul, Totti, Federico, Sainctavit, Philippe, Caneschi, Andrea, Sessoli, Roberta, Cornia, Andrea, Mannini, Matteo, Engineering Chemisorption of Fe 4 Single"Molecule Magnets on Gold, Advanced Materials Interfaces, 8, (24), 2021, p2101182Journal Article, 2021, DOI
  • Albino, Andrea, Benci, Stefano, Atzori, Matteo, Chelazzi, Laura, Ciattini, Samuele, Taschin, Andrea, Bartolini, Paolo, Lunghi, Alessandro, Righini, Roberto, Torre, Renato, Totti, Federico, Sessoli, Roberta, Temperature Dependence of Spin"Phonon Coupling in [VO(acac)2]: A Computational and Spectroscopic Study, The Journal of Physical Chemistry C, 125, (40), 2021, p22100-22110Journal Article, 2021, DOI
  • Nguyen, Vu Ha Anh, Lunghi, Alessandro, Predicting tensorial molecular properties with equivariant machine learning models, Physical Review B, 105, (16), 2022Journal Article, 2022, DOI , TARA - Full Text
  • Lunghi A., Toward exact predictions of spin-phonon relaxation times: An ab initio implementation of open quantum systems theory, Science Advances, 8, (31), 2022Journal Article, 2022, DOI , TARA - Full Text
  • Lunghi, A. and Sanvito, S., Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations, Nature Reviews Chemistry, 2022Journal Article, 2022, DOI , TARA - Full Text
  • Zhang, Y. and Lunghi, A. and Sanvito, S., Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2: Machine-learning towards ultra-high temeprature simulation of ZrB2, Acta Materialia, 186, 2020, p467-474Journal Article, 2020, DOI , URL
  • Mondal S., Lunghi A., Unraveling the Contributions to Spin-Lattice Relaxation in Kramers Single-Molecule Magnets, Journal of the American Chemical Society, 144, (50), 2022, p22965 - 22975, p22965-22975Journal Article, 2022, DOI
  • Garlatti, E., Albino, A., Chicco, S., Nguyen, V. H. A., Santanni, F., Paolasini, L., Mazzoli, C., Caciuffo, R., Totti, F., Santini, P., Sessoli, R., Lunghi, A., Carretta, S., The critical role of ultra-low-energy vibrations in the relaxation dynamics of molecular qubits, Nature Communications, 14, (1), 2023Journal Article, 2023, DOI
  • Mondal, Sourav, Lunghi, Alessandro, Spin-phonon decoherence in solid-state paramagnetic defects from first principles, npj Computational Materials, 9, (1), 2023Journal Article, 2023, DOI
  • Spin-Phonon Relaxation in Magnetic Molecules: Theory, Predictions and Insights in, Springer International Publishing, 2023, pp219-289 , [Lunghi, Alessandro]Book Chapter, 2023, DOI
  • Briganti, Valerio, Lunghi, Alessandro, Efficient generation of stable linear machine-learning force fields with uncertainty-aware active learning, Machine Learning: Science and Technology, 4, (3), 2023, p035005Journal Article, 2023, DOI
  • Mariano L.A., Mondal S., Lunghi A., Spin-Vibronic Dynamics in Open-Shell Systems beyond the Spin Hamiltonian Formalism, Journal of Chemical Theory and Computation, 20, (1), 2024, p323 - 332, p323-332Journal Article, 2024, DOI
  • Fitzpatrick A., Nykanen A., Talarico N.W., Lunghi A., Maniscalco S., Garcia-Perez G., Knecht S., Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive, Journal of Physical Chemistry A, 128, (14), 2024, p2843 - 2856, p2843-2856Journal Article, 2024, DOI
  • Aaron Fitzpatrick, Anton Nykänen, N. Walter Talarico, Alessandro Lunghi, Sabrina Maniscalco, Guillermo García-Pérez, Stefan Knecht, Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive, The Journal of Physical Chemistry A, 128, (14), 2024, p2843-2856Journal Article, 2024
  • Lorenzo A. Mariano, Sourav Mondal, Alessandro Lunghi, Spin-Vibronic Dynamics in Open-Shell Systems beyond the Spin Hamiltonian Formalism, Journal of Chemical Theory and Computation, 20, (1), 2024, p323-332Journal Article, 2024
  • Allen, M. and Bediako, K. and Bowman, W.J. and Calabrese, M. and Caretta, L. and Cersonsky, R.K. and Chen, W. and Correa, S. and Davidson, R. and Dresselhaus-Marais, L. and Eisler, C.N. and Furst, A. and Ge, T. and Hook, A. and Hsu, Y.-T. and Jia, C. and Lu, J. and Lunghi, A. and Messina, M.S. and Moreno-Hernandez, I.A. and Nichols, E. and Rao, R. and Seifrid, M. and Shulenberger, K.E. and Simonov, A.N. and Su, X. and Swearer, D.F. and Tang, E. and Taylor, M.K. and Tran, H. and Trindade, G.F. and Truby, R. and Utzat, H. and Yang, Y. and Yee, D.W. and Zhao, S. and Cranford, S., 35+1 challenges in materials science being tackled by PIs under 35(ish) in 2023, Matter, 6, (8), 2023, p2480-2487Journal Article, 2023, DOI , URL
  • Lunghi, A. and Totti, F., The role of anisotropic exchange in single molecule magnets: A CASSCF/NEVPT2 study of the Fe4 SMM building block [Fe2(OCH3)2(dbm)4] dimer, Inorganics, 4, (4), 2016Journal Article, 2016, DOI , URL
  • Marzo, T. and Pillozzi, S. and Hrabina, O. and Kasparkova, J. and Brabec, V. and Arcangeli, A. and Bartoli, G. and Severi, M. and Lunghi, A. and Totti, F. and Gabbiani, C. and Quiroga, A.G. and Messori, L., Cis-Pt I2(NH3)2: A reappraisal, Dalton Transactions, 44, (33), 2015, p14896-14905Journal Article, 2015, DOI , URL

Research Expertise

  • Title
    Computational design of Gadolinium-based paramagnetic contrast agents
    Summary
    Funding Agency
    Irish Research Council

Classical physics, Chemical Sciences,

Recognition

  • ADocMolMag award for the best PhD thesis in molecular magnetism
  • Intel Rising Star Award 2022
  • Royal Society of Chemistry 2025
  • External PhD thesis reviewer for the University of Florence
  • External examiner for a PhD thesis from the University of Manchester
  • Grant application reviewer for the following funding agencies: Labex Nie Strasburg; Czech Science Foundation; Swiss National Science Foundation; Royal Society; USA Department of Energy
  • PhD thesis reader for the University of Melbourne
  • I am a member of the Users Council of ICHEC (Irish centre for high-end computing)
  • Grant application reviewer for the following funding agencies: Labex Nie Strasburg; Czech Science Foundation; Swiss National Science Foundation; Royal Society; USA Department of Energy
  • Reviewer for the following journals: Proceeding of the National Academy of Science; Science Advances; Nature Chemistry; Nature Nanotechnology; Nature Communications; npj Computational Materials; npj Quantum Information; Chemical Science; Chemical Communications; Physical Chemistry Chemical Physics; RSC Advances; New Journal of Chemistry; The Journal of the American Chemical Society; The Journal of Physical Chemistry; The Journal of Physical Chemistry Letters; Inorganic Chemistry; Advanced Quantum Technology; The Journal of Chemical Physics; Europhysics Letters, and more.
  • Grant application reviewer for the following funding agencies: Labex Nie Strasburg; Czech Science Foundation; Swiss National Science Foundation; Royal Society; USA Department of Energy
  • I served as editor for a special issue in the society-driven journal Magnetochemistry. https://www.mdpi.com/journal/magnetochemistry/special_issues/Computational_Modelling_Magnetic_Molecules_Materials
  • I served as an external reviewer for a PhD thesis from the Department of Physics of the University of Parma
  • Grant application reviewer for the following funding agencies: Labex Nie Strasburg; Czech Science Foundation; Swiss National Science Foundation; Royal Society; USA Department of Energy