School of Physics

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Trinity College Dublin
Dublin 2
Ireland

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physics@tcd.ie Gaeilge

Publications

A full list of publications is available on Google Scholar.

 

23. Insights into the spin-lattice dynamics of organic radicals beyond molecular tumbling: A combined molecular dynamics and machine-learning approach. A. Lunghi*. Applied Magnetic Resonance, https://doi.org/10.1007/s00723-020-01255-5 (2020).

22. The limit of spin lifetime in solid-state electronic spins. A. Lunghi* and S. Sanvito. The Journal of Physical Chemistry Letters, 11, 6273-6278 (2020).

21. Surfing multiple conformation-property landscapes via machine learning: Designing single-ion magnetic anisotropy. A. Lunghi* and Stefano Sanvito. The Journal of Physical Chemistry C, 124, 10, 5802-5806 (2020)

20. Unveiling phonons in a molecular qubit with four-dimensional inelastic neutron scattering and density functional theory. E. Garlatti, L. Tesi, A. Lunghi, M. Atzori, D. Voneshen, P. Santini, S. Sanvito, T. Guidi*, R. Sessoli* and S. Carretta*. Nature Communications, 11, 1751 (2020).

19. Ligand-Field contributions to spin-phonon coupling in a family of Vanadium molecular qubits from multi-reference electronic structure theory. A. Lunghi*. Quantum Materials Research, In Press (2020). Preprint at arXiv:1912.04545.

18. The Origin of Magnetic Anisotropy and Single-molecule Magnet Behavior in Chromium(II)-based Extended Metal Atom Chains. A. Cornia*, A.L. Barra, V. Bulicanu, R. Clérac, M. Cortijo, E. Hillard, R. Galavotti, A. Lunghi, A. Nicolini, M. Rouzieres, L. Sorace, F. Totti*. Inorganic Chemistry, 59, 3, 1763-177 (2019).

17. Pushing the limits of atomistic simulations towards ultra-high temperature: a machine-learning force field for ZrB2. Y. Zhang*, A. Lunghi and S. Sanvito. Acta Materialia, 186, 467-474 (2019).

16. First-principles investigation of spin-phonon coupling in vanadium-based molecular spin qubits. A. Albino, S. Benci, L. Tesi, M. Atzori, R. Torre, S. Sanvito, R. Sessoli*, and A. Lunghi*. Inorganic Chemistry, 58, 10260-10268 (2019).

15. How do phonons relax molecular spins? A. Lunghi* and S. Sanvito. Science Advances, 5, eaax7163 (2019).

14. A unified picture of the covalent bond within quantum-accurate force fields: from organic molecules to metallic complexes’ reactivity. A. Lunghi* and S. Sanvito*. Science Advances, 5, eaaw2210 (2019)

13. Electronic spin-spin decoherence contribution in molecular qubits by quantum unitary spin dynamics. A. Lunghi* and S. Sanvito. The Journal of Magnetism and Magnetic Materials, 487, 165325 (2019).

12. Solution structure of a pentachromium(II) single molecule magnet from DFT calculations, isotopic labelling and multinuclear NMR spectroscopy. A. Dirvanausjas, R. Galavotti, A. Lunghi, A. Nicolini, F. Roncaglia, F. Totti and A. Cornia*. Dalton Transaction, 47, 585-595 (2018).

11. Intra-molecular origin of the spin-phonon coupling in slow-relaxing molecular magnets. A. Lunghi*, F. Totti, S. Sanvito and R. Sessoli*. Chemical Science, 8, 6051-6059 (2017).

10. The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets. A. Lunghi, F. Totti, R. Sessoli and S. Sanvito*. Nature Communications, 8, 14620 (2017)

9. Spin dynamics and low energy vibrations: insights from vanadyl-based potential molecular qubits. M. Atzori, L. Tesi, S. Benci, A. Lunghi, R. Righini, A. Taschin, R. Torre, L. Sorace and Roberta Sessoli*. Journal of the American Chemical Society, 139, 4338-4341 (2017).

8. Giant spin–phonon bottleneck effects in evaporable vanadyl-based molecules with long spin coherence. L. Tesi, A. Lunghi, M. Atzori, E. Lucaccini, L. Sorace, F. Totti and R. Sessoli*. Dalton Transactions, 45, 16635-16643 (2016).

7. The role of anisotropic exchange in single molecule magnets: a CASSCF/NEVPT2 study of the Fe$_4$ SMM building block [Fe2(OCH3)2(dbm)4] dimer. A. Lunghi and F. Totti*. Inorganics, 4, 28 (2016).

6. Toward mesoscale properties of self-assembled monolayers of SMM of Au(111): an integrated ad-hoc FF and DFT study. G. Fernandez Garcia, A. Lunghi, F. Totti* and R. Sessoli. The Journal of Chemical Physics C, 120, 14774-14781 (2016).

5. The disclosure of mesoscale behaviour of a 3d-SMM monolayer on Au(111) through a multilevel approach. G. Fernandez Garcia, A. Lunghi, F. Totti* and R. Sessoli. Nanoscale, 8, 28 (2016).

4. Di- and triphosphate recognition and sensing with mono-and dinuclear fluorescence Zinc(II) complexes: clues for the design of selective chemosensors for anions in aqueous media. F. Bartoli, A. Bencini*, A. Garau, C. Giorgi, V. Lippolis, A. Lunghi, F. Totti and B. Valtancoli. Chemistry-A European Journal, 22, 14890-14901 (2016).

3. Cis-PtI2(NH3)2: a reappraisal. T. Marzo, S. Pillozzi, O. Hrabina, J Kasparkova, V Babrec, A. Arcangeli, G. Bartoli, M. Severi, A. Lunghi, F. Totti, C. Gabbiani, A. G. Quiroga and L. Messori*. Dalton Transaction, 44, 14896-14905 (2015).

2. Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics. A. Lunghi, M. Iannuzzi, R. Sessoli and F. Totti*. Journal of Materials Chemistry C, 3, 7294-7304 (2015).

1. DFT magnetic characterization of a Fe4 SMMs series: from isotropic exchange interactions to multi-sin zero field splitting. A. Lunghi and F. Totti*. Journal of Materials Chemistry C, 2, 83333-8343 (2014).