The interplay of tunneling, Coulomb coupling, and many-body effects on the charge-density excitation (CDE) and spin-density excitation (SDE) of double quantum well systems has been analyzed. For increasing interwell distances, the system moves from the strong-tunneling regime (one-well limit) towards the zero tunneling but still strongly Coulomb-coupled regime, passing by the intermediate regime of a small but finite tunneling-induced gap ( less, similar1 meV). Important renormalizations due to many-body effects are found in the long-wavelength limit of the CDE and SDE, with the former exhibiting a logarithmic correction to the single-particle linear dependence on the tunneling-induced gap, and the latter exhibiting a soft mode in the weak-tunneling, low-density regime. The oscillator strength of the SDE soft mode has been calculated and found to be clearly measurable.
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http://dx.doi.org/10.1103/PhysRevLett.85.1734 | DOI Listing |
Phys Chem Chem Phys
January 2025
Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
Carbonless DNA was designed by replacing all carbon atoms in the standard DNA building blocks with boron and nitrogen, ensuring isoelectronicity. Electronic structure quantum chemistry methods (DFT(ωB97XD)/aug-cc-pVDZ) were employed to study both the individual building blocks and the larger carbon-free DNA fragments. The reliability of the results was validated by comparing selected structures and binding energies using more accurate methods such as MP2, CCSD, and SAPT2+3(CCD)δ.
View Article and Find Full Text PDFNucleic Acids Res
January 2025
Kansai Institute for Photon Science, National Institutes for Quantum Science and Technology (QST), 8-1-7 Umemidai, Kizugawa-shi, Kyoto 619-0215, Japan.
Ionizing radiation induces various types of DNA damage, and the reparability and lethal effects of DNA damage differ depending on its spatial density. Elucidating the structure of radiation-induced clustered DNA damage and its repair processes will enhance our understanding of the lethal impact of ionizing radiation and advance progress toward precise therapeutics. Previously, we developed a method to directly visualize DNA damage using atomic force microscopy (AFM) and classified clustered DNA damage into simple base damage clusters (BDCs), complex BDCs and complex double-strand breaks (DSBs).
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, London, UK.
We report nonadiabatic dynamics computations on CH initiated on a coherent superposition of the five lowest cationic states, employing the Quantum Ehrenfest method. In addition to the totally symmetric carbon-carbon double bond stretch and carbon-hydrogen stretches, we see that the three non-totally symmetric modes become stimulated; torsion and three different CH stretching patterns. Thus, a coherent superposition of states, of the type involved in an attochemistry experiment, leads to the stimulation of specific non-totally symmetric motions.
View Article and Find Full Text PDFMolecules
December 2024
Grupo de Informação Quântica e Física Estatística, Centro de Ciências Exatas e das Tecnologias, Universidade Federal do Oeste da Bahia, Campus Reitor Edgard Santos, Rua Bertioga, 892, Morada Nobre I, Barreiras 47810-059, BA, Brazil.
The Variational Quantum Eigensolver (VQE) is a hybrid algorithm that combines quantum and classical computing to determine the ground-state energy of molecular systems. In this context, this study applies VQE to investigate the ground state of protocatechuic acid, analyzing its performance with various Ansatzes and active spaces. Subsequently, all VQE results were compared to those obtained with the CISD and FCI methods.
View Article and Find Full Text PDFMikrochim Acta
January 2025
Department of Chemistry and Material Engineering, Lyuliang University, Lyuliang, 033000, P. R. China.
Innovative double-emission carbon dots (DE-CDs) were synthesized via a one-step hydrothermal method using fennel and m-phenylenediamine (m-PD) as precursors. These DE-CDs exhibited dual emission wavelengths at 432 and 515 nm under different excitations, making them highly versatile for fluorescence-based applications. The fluorescence of the DE-CDs was efficiently quenched by tetracycline (TC) through the inner filter effect (IFE), allowing for the construction of a sensitive dual-response fluorescent sensor.
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