Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.53.1468 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Naphthalene Diimide and Pyromellitic Diimide Networks as Cathode Materials in Lithium-ion Batteries: on the Instability of Pyromellitic Diimide.
Macromol Rapid Commun
January 2025
Institut für Chemie, Technische Universität Chemnitz, Straße der Nationen 62, 09111, Chemnitz, Germany.
Aromatic diimides such as naphthalene diimide (NDI) and pyromellitic diimide (MDI) are important building blocks for organic electrode materials. They feature a two-electron redox mechanism that allows for energy storage. Due to the smaller size of MDI compared to NDI its theoretical capacity is higher.
View Article and Find Full Text PDFNatural Densitals.
J Phys Chem Lett
January 2025
Faculty of Chemistry, Department of Physical and Quantum Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
The concept of natural densitals (NDs) and their amplitudes is introduced. These quantities provide the spectral decomposition of the cumulant of the two-electron density that, by definition, quantifies the extent of electron correlation. Consequently, they are ideally suited for a rigorous description of electron correlation effects in Coulombic systems.
View Article and Find Full Text PDFTwo-electron two-nucleus effective Hamiltonian and the spin diffusion barrier.
Sci Adv
January 2025
Institute of Molecular Physical Science, ETH Zurich, 8093 Zurich, Switzerland.
Article Synopsis
- Dynamic nuclear polarization (DNP) and quantum technologies utilize the spin transfer in electron-nuclear quantum systems, but larger couplings like hyperfine interactions can hinder these processes.
- The Schrieffer-Wolff transformation is applied to analyze a system of two electrons and two nuclei, focusing on polarization-transfer methods, including an energy-conserving electron-nuclear four-spin flip-flop.
- The study connects magnetic resonance and quantum information, demonstrating a model where all nuclear spins can aid in hyperpolarization without being impeded by a spin diffusion barrier in DNP.
Balance between photoreduction efficiency, cofactor affinity, and allosteric coupling of halogenase flavoenzymes.
Photochem Photobiol Sci
December 2024
Biophysical Chemistry and Diagnostics, Department of Chemistry, Bielefeld University, Universitätsstraße 25, 33615, Bielefeld, Germany.
Flavin-dependent halogenases (FDHs) are promising candidates for the sustainable production of halogenated organic molecules by biocatalysis. FDHs require only oxygen, halide and a fully reduced flavin adenine dinucleotide (FADH) cofactor to generate the reactive HOX that diffuses 10 Å to the substrate binding pocket and enables regioselective oxidative halogenation. A key challenge for the application of FDHs is the regeneration of the FADH.
View Article and Find Full Text PDFCholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities Using Gauge-Including Atomic Orbitals.
J Phys Chem A
January 2025
Department Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany.
The computation of magnetizability tensors using gauge-including atomic orbitals is discussed in the context of Cholesky decomposition (CD) for the two-electron repulsion integrals with a focus on the involved doubly differentiated integrals. Three schemes for their handling are suggested: the first exploits the density fitting (DF) aspect of Cholesky decomposition, the second uses expressions obtained by differentiating the CD expression for the unperturbed two-electron integrals, while the third addresses the issue that the first two schemes are not able to represent the doubly differentiated integrals with arbitrary accuracy. This scheme uses a separate Cholesky decomposition for the cross terms in the doubly differentiated two-electron integrals.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!