Jakob K. Staab
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View article: Deciphering the astrophotochemical inertness of H3+ at the molecular level
Deciphering the astrophotochemical inertness of H3+ at the molecular level Open
The trihydrogen cation, H3+, is unique in the Universe. It serves as the primary proton reservoir, driving essential astrochemical reactions, and functions as a thermostat for giant gas planets. H3+ has also a remarkably low photodissociat…
View article: Correction to “Ab Initio Design of Molecular Qubits with Electric Field Control”
Correction to “Ab Initio Design of Molecular Qubits with Electric Field Control” Open
View article: Correction to “Approximate Hamiltonians from a Linear Vibronic Coupling Model for Solution-Phase Spin Dynamics”
Correction to “Approximate Hamiltonians from a Linear Vibronic Coupling Model for Solution-Phase Spin Dynamics” Open
View article: Approximate Hamiltonians from a Linear Vibronic Coupling Model for Solution-Phase Spin Dynamics
Approximate Hamiltonians from a Linear Vibronic Coupling Model for Solution-Phase Spin Dynamics Open
The linear vibronic coupling (LVC) model is an approach for approximating how a molecular Hamiltonian changes in response to small changes in molecular geometry. The LVC framework thus has the ability to approximate molecular Hamiltonians …
View article: Deciphering the astrophotochemical inertness of H3+ at molecular level
Deciphering the astrophotochemical inertness of H3+ at molecular level Open
The trihydrogen cation, H3+, is unique in the Universe. It serves as the primary proton reservoir, driving essential astrochemical reactions, and it functions as a thermostat for giant gas planets. H3+ has also remarkably low photodissocia…
View article: Ab Initio Design of Molecular Qubits with Electric Field Control
Ab Initio Design of Molecular Qubits with Electric Field Control Open
Current scalable quantum computers require large footprints and complex interconnections due to the design of superconducting qubits. While this architecture is competitive, molecular qubits offer a promising alternative due to their atomi…
View article: Coercive Fields Exceeding 30 T in the Mixed-Valence Single-Molecule Magnet (Cp<sup>iPr5</sup>)<sub>2</sub>Ho<sub>2</sub>I<sub>3</sub>
Coercive Fields Exceeding 30 T in the Mixed-Valence Single-Molecule Magnet (Cp<sup>iPr5</sup>)<sub>2</sub>Ho<sub>2</sub>I<sub>3</sub> Open
Mixed-valence dilanthanide complexes of the type (CpiPr5)2Ln2I3 (CpiPr5 = pentaisopropylcyclopentadienyl; Ln = Gd, Tb, Dy) featuring a direct Ln-Ln σ-bonding interaction have been show…
View article: Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets
Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets Open
ADVERTISEMENT RETURN TO ARTICLES ASAPPREVAddition/CorrectionNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule MagnetsJak…
View article: Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets
Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets Open
View article: Intramolecular bridging strategies to suppress two-phonon Raman spin relaxation in dysprosocenium single-molecule magnets
Intramolecular bridging strategies to suppress two-phonon Raman spin relaxation in dysprosocenium single-molecule magnets Open
Generic frozen solution embedding enables the ab initio prediction of condensed-phase spin-dynamics under realistic conditions for molecules without crystal structures, giving insight into the impact of intramolecular bridging on magnetic …
View article: The impact of low-energy phonon lifetimes on the magnetic relaxation in a dysprosocenium single-molecule magnet
The impact of low-energy phonon lifetimes on the magnetic relaxation in a dysprosocenium single-molecule magnet Open
Calculation of phonons, phonon scattering, spin–phonon coupling and magnetic relaxation rates for a dysprosocenium single-molecule magnet show that strong scattering of low-energy modes is a significant contribution to their high-performan…
View article: Accurate and Efficient Spin–Phonon Coupling and Spin Dynamics Calculations for Molecular Solids
Accurate and Efficient Spin–Phonon Coupling and Spin Dynamics Calculations for Molecular Solids Open
Molecular materials are poised to play a significant role in the development of future optoelectronic and quantum technologies. A crucial aspect of these areas is the role of spin-phonon coupling and how it facilitates energy transfer proc…
View article: Structural Evolution of Paramagnetic Lanthanide Compounds in Solution Compared to Time- and Ensemble-Average Structures
Structural Evolution of Paramagnetic Lanthanide Compounds in Solution Compared to Time- and Ensemble-Average Structures Open
Anisotropy in the magnetic susceptibility strongly influences the paramagnetic shifts seen in nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) experiments. A previous study on a series of C3-symmetric protot…
View article: Accurate and efficient spin-phonon coupling and spin dynamics calculations for molecular solids
Accurate and efficient spin-phonon coupling and spin dynamics calculations for molecular solids Open
Molecular materials are poised to play a significant role in the development future opto-electronic and quantum technologies. A crucial aspect of these areas is the role of spin-phonon coupling and how it facilitates energy-transfer proces…
View article: The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry Open
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. Thes…
View article: The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry Open
In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package an…
View article: Taming Super-Reduced Bi<sub>2</sub><sup>3–</sup>Radicals with Rare Earth Cations
Taming Super-Reduced Bi<sub>2</sub><sup>3–</sup>Radicals with Rare Earth Cations Open
Here, we report the synthesis of two new sets of dibismuth-bridged rare earth molecules. The first series contains a bridging diamagnetic Bi22- anion, (Cp*2RE)2(μ-η2:η2-Bi
View article: Impact of Finite Phonon Lifetimes on the Spin Dynamics of Single-Molecule Magnets
Impact of Finite Phonon Lifetimes on the Spin Dynamics of Single-Molecule Magnets Open
The development of single-molecule magnets (SMMs) for information storage and processing relies on compounds with long spin lifetimes, and thus requires an understanding of the spin-phonon coupling. The phonon bath itself has a central rol…
View article: The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry Open
In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package an…
View article: Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets
Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets Open
Single-molecule magnets are among the most promising platforms for achieving molecular-scale data storage and processing. Their magnetisation dynamics are determined by the interplay between electronic and vibrational degrees of freedom, w…
View article: Spin–phonon coupling and magnetic relaxation in single-molecule magnets
Spin–phonon coupling and magnetic relaxation in single-molecule magnets Open
Electron–phonon coupling underlies many physical phenomena, but its microscopic origins are nuanced. This Review derives the spin–phonon interactions in molecules from first principles, and describes an implementation for molecular spin dy…
View article: Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets
Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets Open
Accurate modeling of vibronically driven magnetic relaxation from ab initio calculations is of paramount importance to the design of next-generation single-molecule magnets (SMMs). Previous theoretical studies have been relying on numerica…
View article: An analytic linear vibronic coupling method for first-principles spin-dynamics calculations in single-molecule magnets
An analytic linear vibronic coupling method for first-principles spin-dynamics calculations in single-molecule magnets Open
The accurate modeling of vibronically driven magnetic relaxation from ab initio calculations is of paramount importance to the design of next generation single-molecule magnets (SMMs). Previous theoretical studies have been relying on nume…