Artificial intelligence design of molecular nano-magnets and molecular qubits

Project Information

AI-DEMON

Grant agreement ID: 948493

DOI

10.3030/948493

EC signature date 15 September 2020

Start date 1 January 2021

End date 31 December 2025

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 499 786,00

EU contribution

€ 1 499 786,00

Coordinated by

THE PROVOST, FELLOWS, FOUNDATION SCHOLARS & THE OTHER MEMBERS OF BOARD, OF THE COLLEGE OF THE HOLY & UNDIVIDED TRINITY OF QUEEN ELIZABETH NEAR DUBLIN
Ireland

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (17)

A Multireference Picture of Electronic Excited States in Vanadyl and Copper Tetraphenyl Porphyrin Molecular Qubits

Author(s): Arup Sarkar, Alessandro Lunghi
Published in: The Journal of Physical Chemistry A, Issue 129, 2025, Page(s) 7160-7169, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.5c03946

Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations

Author(s): Alessandro Lunghi; Stefano Sanvito
Published in: Nature Reviews Chemistry, 2022, Page(s) 761–781, ISSN 2397-3358
Publisher: Springer Nature
DOI: 10.1038/s41570-022-00424-3

Generating New Coordination Compounds via Multireference Simulations, Genetic Algorithms, and Machine Learning: The Case of Co(II) and Dy(III) Molecular Magnets

Author(s): Lion Frangoulis, Zahra Khatibi, Lorenzo A. Mariano, Alessandro Lunghi
Published in: JACS Au, Issue 5, 2025, Page(s) 3808-3821, ISSN 2691-3704
Publisher: American Chemical Society (ACS)
DOI: 10.1021/jacsau.5c00502

The critical role of ultra-low-energy vibrations in the relaxation dynamics of molecular qubits

Author(s): E. Garlatti, A. Albino, S. Chicco, V. H. A. Nguyen, F. Santanni, L. Paolasini, C. Mazzoli, R. Caciuffo, F. Totti, P. Santini, R. Sessoli, A. Lunghi and S. Carretta
Published in: Nature Communications, 2023, Page(s) 1653, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-023-36852-y

Charting Regions of Cobalt’s Chemical Space with Maximally Large Magnetic Anisotropy: A Computational High-Throughput Study

Author(s): Lorenzo A. Mariano, Vu Ha Anh Nguyen, Valerio Briganti, Alessandro Lunghi
Published in: Journal of the American Chemical Society, Issue 146, 2024, Page(s) 34158-34166, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.4c14076

Spin-Vibronic Dynamics in Open-Shell Systems beyond the Spin Hamiltonian Formalism

Author(s): Lorenzo A. Mariano, Sourav Mondal, Alessandro Lunghi
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 323-332, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c01130

A Complete Ab Initio View of Orbach and Raman Spin-Lattice Relaxation in a Dysprosium Coordination Compound.

Author(s): Matteo Briganti; Fabio Santanni; Lorenzo Tesi; Federico Totti; Roberta Sessoli; Alessandro Lunghi
Published in: Journal of the American Chemical Society, Issue 1, 2021, ISSN 1520-5126
Publisher: American Chemical Society
DOI: 10.48550/arxiv.2105.06953

Unraveling the Contributions to Spin–Lattice Relaxation in Kramers Single-Molecule Magnets

Author(s): Sourav Mondal; Alessandro Lunghi
Published in: The Journal of the American Chemical Society, Issue 1, 2022, Page(s) 22965-22975, ISSN 1520-5126
Publisher: American Chemical Society
DOI: 10.1021/jacs.2c08876

Predicting tensorial molecular properties with equivariant machine-learning models

Author(s): Vu Ha Anh Nguyen; Alessandro Lunghi
Published in: Physical Review B, Issue 1, 2022, ISSN 2469-9969
Publisher: American Physical Society
DOI: 10.48550/arxiv.2202.01449

Role of Electron Correlation beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation

Author(s): Soumi Haldar, Lorenzo A. Mariano, Alessandro Lunghi, Laura Gagliardi
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, Page(s) 2829-2838, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c01696

The mechanism of spin-phonon relaxation in endohedral metallofullerene single molecule magnets

Author(s): Tanu Sharma, Rupesh Kumar Tiwari, Sourav Dey, Lorenzo A. Mariano, Alessandro Lunghi, Gopalan Rajaraman
Published in: Chemical Science, Issue 16, 2025, Page(s) 13012-13021, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4sc07786e

The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules

Author(s): Lorenzo A. Mariano, Vu Ha Anh Nguyen, Jonatan B. Petersen, Magnus Björnsson, Jesper Bendix, Gareth R. Eaton, Sandra S. Eaton, Alessandro Lunghi
Published in: Science Advances, Issue 11, 2025, ISSN 2375-2548
Publisher: American Association for the Advancement of Science (AAAS)
DOI: 10.1126/sciadv.adr0168

Efficient Generation of Stable Linear Machine-Learning Force Fields with Uncertainty-Aware Active Learning

Author(s): Briganti, Valerio; Lunghi, Alessandro
Published in: Machine Learning: Science and Technology, Issue 1, 2023, Page(s) 035005, ISSN 2632-2153
Publisher: Institute of Physics
DOI: 10.1088/2632-2153/ace418

Spin-phonon decoherence in solid-state paramagnetic defects from first principles

Author(s): Sourav Mondal; Alessandro Lunghi
Published in: npj Computational Materials, 2023, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-023-01082-9

Toward exact predictions of spin-phonon relaxation times: An ab initio implementation of open quantum systems theory

Author(s): Alessandro Lunghi
Published in: Science Advances, Issue 1, 2022, ISSN 2375-2548
Publisher: Science Advances
DOI: 10.1126/sciadv.abn7880

The Spin-Phonon Relaxation Mechanism of Single-Molecule Magnets in the Presence of Strong Exchange Coupling

Author(s): Sourav Mondal, Julia Netz, David Hunger, Simon Suhr, Biprajit Sarkar, Joris van Slageren, Andreas Köhn, Alessandro Lunghi
Published in: ACS Central Science, Issue 11, 2025, Page(s) 550-559, ISSN 2374-7943
Publisher: American Chemical Society (ACS)
DOI: 10.1021/acscentsci.4c02139

A machine-learning framework for accelerating spin-lattice relaxation simulations

Author(s): Valerio Briganti, Alessandro Lunghi
Published in: npj Computational Materials, Issue 11, 2025, ISSN 2057-3960
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/s41524-025-01547-z

Book chapters (1)

Spin-Phonon Relaxation in Magnetic Molecules: Theory, Predictions and Insights

Author(s): Lunghi, Alessandro
Published in: Computational Modelling of Molecular Nanomagnets, Issue 1, 2023, Page(s) 219-289, ISSN 2542-4483
Publisher: Springer
DOI: 10.1007/978-3-031-31038-6_6