227 citations · 456 across the 33 of their papers we have counts for
5 papers · 1 filter
The spin-phonon relaxation mechanism of single-molecule magnets in the presence of strong exchange coupling
Sourav Mondal, Julia Netz, David Hunger +5
Magnetic relaxation in coordination compounds is largely dominated by the interaction of the spin with phonons. Large zero-field splitting and exchange coupling values have been em…
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…
A machine-learning framework for accelerating spin-lattice relaxation simulations
Valerio Briganti, Alessandro Lunghi
Molecular and lattice vibrations are able to couple to the spin of electrons and lead to their relaxation and decoherence. Ab initio simulations have played a fundamental role in s…
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…