We explore the influence of the artificial atomic chain on the input-output relation of the cavity. Specifically, we extend the atom chain to the one-dimensional Su-Schrieffer-Heeger (SSH) chain to check the role of atomic topological non-trivial edge state on the transmission characteristics of the cavity. The superconducting circuits can realize the artificial atomic chain. Our results show that the atom chain is not equivalent to atom gas, and the transmission properties of the cavity containing the atom chain are entirely different from that of the cavity containing atom gas. When the atom chain is arranged in the form of topological non-trivial SSH model, the atom chain can be equivalent to the three-level atom, in which the edge state contributes to the second level and is resonant with the cavity, while the high-energy bulk state contributes to form the third level and is greatly detuned with the cavity. Therefore, the transmission spectrum shows no more than three peaks. This allows us to infer the topological phase of the atomic chain and the coupling strength between the atom and the cavity only from the profile of the transmission spectrum. Our work is helping to understand the role of topology in quantum optics.
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http://dx.doi.org/10.1364/OE.485884 | DOI Listing |
Molecules
January 2025
School of Metallurgical and Chemical Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China.
Isoindigo (IID)-based non-fullerene acceptors, known for their broad absorption spectra and high charge carrier mobilities, play a crucial role in organic photovoltaics. In this study, two A-DA'D-A type unfused ring acceptors (URAs), IDC8CP-IC and IDC6CP-IC, were designed and synthesized using cyclopentadithiophene (CPDT) and IID core units, each functionalized with different alkyl chains (2-hexyldecyl and 2-octyldodecyl), through an atom- and step-efficient direct C-H arylation (DACH) method. Both URAs, despite the absence of non-covalent conformation locking between CPDT and IID, demonstrated favorable molecular planarity, broad absorption ranges, low band gaps, and high molar absorption coefficients.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Faculty of Chemistry, University of Gdańsk, Fahrenheit Union of Universities, ul. Wita Stwosza 63, 80-308 Gdańsk, Poland.
Time-averaged restraints from nuclear magnetic resonance (NMR) measurements have been implemented in the UNRES coarse-grained model of polypeptide chains in order to develop a tool for data-assisted modeling of the conformational ensembles of multistate proteins, intrinsically disordered proteins (IDPs) and proteins with intrinsically disordered regions (IDRs), many of which are essential in cell biology. A numerically stable variant of molecular dynamics with time-averaged restraints has been introduced, in which the total energy is conserved in sections of a trajectory in microcanonical runs, the bath temperature is maintained in canonical runs, and the time-average-restraint-force components are scaled up with the length of the memory window so that the restraints affect the simulated structures. The new approach restores the conformational ensembles used to generate ensemble-averaged distances, as demonstrated with synthetic restraints.
View Article and Find Full Text PDFInt J Biol Macromol
January 2025
College of Information Science and Engineering, Northeastern University, China.
Protein-protein interactions (PPI) are crucial for understanding numerous biological processes and pathogenic mechanisms. Identifying interaction sites is essential for biomedical research and targeted drug development. Compared to experimental methods, accurate computational approaches for protein-protein interaction sites (PPIS) prediction can save significant time and costs.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Qingdao Institute for Theoretical and Computational Sciences and Center for Optics Research and Engineering, Shandong University, Qingdao 266237, P. R. China.
A hybrid analytical-numerical integration scheme is introduced to accelerate the Fock build in self-consistent field (SCF) and time-dependent density functional theory (TDDFT) calculations. To evaluate the Coulomb matrix [], the density matrix is first decomposed into two parts, the superposition of atomic density matrices and the rest = -. While [] is evaluated analytically, [] is evaluated fully numerically [with the multipole expansion of the Coulomb potential (MECP)] during the SCF iterations.
View Article and Find Full Text PDFJ Chromatogr A
January 2025
Faculty of Chemistry, Analytical Chemistry, University of Marburg, Hans-Meerwein-Str. 4, Marburg 35043, Germany. Electronic address:
Phosphonic acid cation exchange materials (PCX) are synthesized by atom transfer radical polymerization (ATRP) followed by alkyne-azide click-chemistry. ATRP is used to synthesize polymeric chains of diethyl 4-vinylbenzylphosphonate with different chain lengths, which are covalently bonded to the surface of monodisperse polystyrene-divinylbenzene (PS/DVB) particles by click-chemistry. The functionalized particles are characterized by FIB-SEM, IR and Schoeniger combustion followed by chromatographic experiments.
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