Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations
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 …
for almost a century, magnetic molecules are now becoming increasingly important for …
[HTML][HTML] Analysis of vibronic coupling in a 4f molecular magnet with FIRMS
Vibronic coupling, the interaction between molecular vibrations and electronic states, is a
fundamental effect that profoundly affects chemical processes. In the case of molecular …
fundamental effect that profoundly affects chemical processes. In the case of molecular …
Toward exact predictions of spin-phonon relaxation times: An ab initio implementation of open quantum systems theory
A Lunghi - Science Advances, 2022 - science.org
Spin-phonon coupling is the main driver of spin relaxation and decoherence in solid-state
semiconductors at finite temperature. Controlling this interaction is a central problem for …
semiconductors at finite temperature. Controlling this interaction is a central problem for …
[HTML][HTML] The critical role of ultra-low-energy vibrations in the relaxation dynamics of molecular qubits
Improving the performance of molecular qubits is a fundamental milestone towards
unleashing the power of molecular magnetism in the second quantum revolution. Taming …
unleashing the power of molecular magnetism in the second quantum revolution. Taming …
Reconsidering spin-phonon relaxation in magnetic molecules
Because of the larger intra-molecular distortion, optical phonons usually have stronger spin-
phonon coupling than acoustic phonons in molecular magnets. This property may pose …
phonon coupling than acoustic phonons in molecular magnets. This property may pose …
[HTML][HTML] Chemical control of spin–lattice relaxation to discover a room temperature molecular qubit
MJ Amdur, KR Mullin, MJ Waters, D Puggioni… - Chemical …, 2022 - pubs.rsc.org
The second quantum revolution harnesses exquisite quantum control for a slate of diverse
applications including sensing, communication, and computation. Of the many candidates …
applications including sensing, communication, and computation. Of the many candidates …
Alternant Hydrocarbon Diradicals as Optically Addressable Molecular Qubits
High-spin molecules allow for bottom-up qubit design and are promising platforms for
magnetic sensing and quantum information science. Optical addressability of molecular …
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 …
limitation on the growth of molecular quantum information science. However, there exist very …
[HTML][HTML] 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 …
goal for developing molecular quantum bits (qubits) with long room-temperature coherence …
T1 Anisotropy Elucidates Spin Relaxation Mechanisms in an S = 1 Cr(IV) Optically Addressable Molecular Qubit
NP Kazmierczak, KM Luedecke… - The Journal of …, 2023 - ACS Publications
Paramagnetic molecules offer unique advantages for quantum information science owing to
their spatial compactness, synthetic tunability, room-temperature quantum coherence, and …
their spatial compactness, synthetic tunability, room-temperature quantum coherence, and …