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

A Lunghi, S Sanvito - Nature Reviews Chemistry, 2022 - nature.com
Having served as a playground for fundamental studies on the physics of d and f electrons
for almost a century, magnetic molecules are now becoming increasingly important for …

Spectroscopic techniques to probe magnetic anisotropy and spin–phonon coupling in metal complexes

AT Hand, BD Watson-Sanders, ZL Xue - Dalton Transactions, 2024 - pubs.rsc.org
Magnetism of molecular quantum materials such as single-molecule magnets (SMMs) has
been actively studied for potential applications in the new generation of high-density data …

Tunable Cr4+ Molecular Color Centers

DW Laorenza, A Kairalapova, SL Bayliss… - Journal of the …, 2021 - ACS Publications
The inherent atomistic precision of synthetic chemistry enables bottom-up structural control
over quantum bits, or qubits, for quantum technologies. Tuning paramagnetic molecular …

Modulation of triplet quantum coherence by guest-induced structural changes in a flexible metal-organic framework

A Yamauchi, S Fujiwara, N Kimizuka, M Asada… - Nature …, 2024 - nature.com
Quantum sensing has the potential to improve the sensitivity of chemical sensing by
exploiting the characteristics of qubits, which are sensitive to the external environment …

The impact of ligand field symmetry on molecular qubit coherence

NP Kazmierczak, R Mirzoyan… - Journal of the American …, 2021 - ACS Publications
Developing quantum bits (qubits) exhibiting room temperature electron spin coherence is a
key goal of molecular quantum information science. At high temperatures, coherence is …

Alternant Hydrocarbon Diradicals as Optically Addressable Molecular Qubits

YR Poh, D Morozov, NP Kazmierczak… - Journal of the …, 2024 - ACS Publications
High-spin molecules allow for bottom-up qubit design and are promising platforms for
magnetic sensing and quantum information science. Optical addressability of molecular …

Illuminating Ligand Field Contributions to Molecular Qubit Spin Relaxation via T1 Anisotropy

NP Kazmierczak, RG Hadt - Journal of the American Chemical …, 2022 - ACS Publications
Electron spin relaxation in paramagnetic transition metal complexes constitutes a key
limitation on the growth of molecular quantum information science. However, there exist very …

Luminescent Organic Triplet Diradicals as Optically Addressable Molecular Qubits

SM Kopp, S Nakamura, BT Phelan… - Journal of the …, 2024 - ACS Publications
Optical-spin interfaces that enable the photoinitialization, coherent microwave manipulation,
and optical read-out of ground state spins have been studied extensively in solid-state …

Determining the key vibrations for spin relaxation in ruffled Cu (II) porphyrins via resonance Raman spectroscopy

NP Kazmierczak, NE Lopez, KM Luedecke… - Chemical Science, 2024 - pubs.rsc.org
Pinpointing vibrational mode contributions to electron spin relaxation (T1) constitutes a key
goal for developing molecular quantum bits (qubits) with long room-temperature coherence …

Temperature Dependence of Spin–Phonon Coupling in [VO(acac)2]: A Computational and Spectroscopic Study

A Albino, S Benci, M Atzori, L Chelazzi… - The Journal of …, 2021 - ACS Publications
Molecular electronic spins are good candidates as qubits since they are characterized by a
large tunability of their electronic and magnetic properties through a rational chemical …