8 citations · 9 across the 10 of their papers we have counts for
10 papers
Triangulene-based diradicals as a blueprint for molecular quantum platforms with optical addressability and long spin coherence times
Arup Sarkar, Cathal Hogan, Conor Ryan +2
The identification of molecules that combine long spin coherence times and efficient spin-optical interfaces, ideally at room temperature, is pivotal towards the development of mol…
Raman relaxation in Yb(III) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure
Giacomo Sansone, Lorenzo A. Mariano, Stefano Carretta +2
The coordination complexes of Yb(III) exhibit some of the longest spin coherence times among 4f compounds, making them a promising platform for molecular quantum technologies. Whil…
Efficient training of generative models from multireference simulations and its application to the design of Dy complexes with large magnetic anisotropy
Zahra Khatibi, Lorenzo A. Mariano, Lion Frangoulis +1
Generative machine learning models can potentially provide direct access to novel and relevant portions of the full chemical space, overcoming the cost of systematic sampling. Howe…
Generating new coordination compounds via multireference simulations, genetic algorithms and machine learning: the case of Co(II) molecular magnets
Lion Frangoulis, Zahra Khatibi, Lorenzo A. Mariano +1
The design of coordination compounds with target properties often requires years of continuous feedback loop between theory, simulations and experiments. In the case of magnetic mo…
The Mechanism of Spin-Phonon Relaxation in Endohedral Metallofullene Single Molecule Magnets
Tanu Sharma, Rupesh Kumar Tiwari, Sourav Dey +3
This study presents the first-ever investigation of spin-phonon coupling mechanisms in fullerene-based single-molecule magnets (SMMs) using ab initio CASSCF combined with DFT calcu…
Charting new regions of Cobalt's chemical space with maximally large magnetic anisotropy: A computational high-throughput study
Lorenzo A. Mariano, Vu Ha Anh Nguyen, Valerio Briganti +1
Magnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in particular exhibit large magne…
The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules
Lorenzo A. Mariano, Vu Ha Anh Nguyen, Jonatan B. Petersen +5
Magnetic resonance is a prime method for the study of chemical and biological structures and their dynamical processes. The interpretation of these experiments relies on considerin…
Spin-vibronic dynamics in open-shell systems beyond the spin Hamiltonian formalism
Lorenzo A. Mariano, Sourav Mondal, Alessandro Lunghi
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of…
An Artificial Neural Network-based Density Functional Approach for Adiabatic Energy Differences in Transition Metal Complexes
Joao Paulo Almeida de Mendonca, Lorenzo A. Mariano, Emilie Devijver +2
During the past decades, approximate Kohn-Sham density-functional theory schemes garnered many successes in computational chemistry and physics; yet the performance in the predicti…
Improved Spin-State Energy Differences of Fe(II) molecular and crystalline complexes via the Hubbard U-corrected Density
Lorenzo A. Mariano, Bess Vlaisavljevich, Roberta Poloni
We recently showed that the DFT+U approach with a linear-response U yields adiabatic energy differences biased towards high spin [Mariano et al. J. Chem. Theory Comput. 2020, 16, 6…