ArticleScience advances2025
The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules.
Article in Science advances, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- EPR spectroscopy 80 years after its discovery.Science advances · 2026Review
- Article
- Deposition of an Addressable Molecular Spin Qubit with Built-In Decoupling Structure.Journal of the American Chemical Society · 2026Article
- A unified ab initio theory of spin-phonon relaxation and decoherence uncovers fast dephasing in magnetic molecules.Science advances · 2026Article
- Orientationally Resolved Electron-Spin Relaxation and Coherence in Fullerene-Encapsulated Rare-Earth Dimers with a Single-Electron Metal-Metal Bond.Journal of the American Chemical Society · 2026Article
- Bridging Vibrations and Spins: Mode-Resolved Spin-Phonon Coupling Revealed through THz EPR/Magnetic IR Simulation.The journal of physical chemistry. A · 2026Article
- From electron spin to relaxivity: a multidisciplinary perspective on first-row transition metal-based MRI probes.Chemical science · 2025Review
- A Multireference Picture of Electronic Excited States in Vanadyl and Copper Tetraphenyl Porphyrin Molecular Qubits.The journal of physical chemistry. A · 2025Article
- Slow Electron Spin Relaxation at Ambient Temperatures with Copper Coordinated by a Rigid Macrocyclic Ligand.Journal of the American Chemical Society · 2025Article
- A Spectrochemical Series for Electron Spin Relaxation.Journal of the American Chemical Society · 2025Article
- A machine-learning framework for accelerating spin-lattice relaxation simulations.npj computational materials · 2025Article
- Spectroscopic Signatures of Phonon Character in Molecular Electron Spin Relaxation.ACS central science · 2024Article
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Magnetic resonance is a prime method for the study of chemical and biological structures and their dynamical processes. The interpretation of many of these experiments relies on understanding how the spin of unpaired electrons exchanges energy with their environment, or lattice, and relaxes to equilibrium. Here, we overcome the common use of effective spin Hamiltonians to describe spin-lattice relaxation in spin-1/2 and apply ab initio open quantum systems theory to their full molecular electronic wavefunction. Simulations for two Cr(V) coordination compounds under this framework show a marked improvement in accuracy and demonstrate that relaxation in spin-1/2 molecules is enabled by virtual transitions to molecular excited states with energy approaching 20,000 cm
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