A rich variety of nonequilibrium dynamical phenomena and processes unambiguously calls for the development of general numerical techniques to probe and estimate a complex interplay between spatial and temporal degrees of freedom in many-body systems of completely different nature. In this work we provide a solution to this problem by adopting a structural complexity measure to quantify spatiotemporal patterns in the time-dependent digital representation of a system. On the basis of very limited amount of data our approach allows us to distinguish different dynamical regimes and define critical parameters in both classical and quantum systems. By the example of the discrete time crystal realized in nonequilibrium quantum systems we provide a complete low-level characterization of this nontrivial dynamical phase with only processing bitstrings, which can be considered as a valuable alternative to previous studies based on the calculations of qubit correlation functions.
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http://dx.doi.org/10.1103/PhysRevE.109.024105 | DOI Listing |
J Am Chem Soc
January 2025
Department of Chemistry, Graduate School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.
Light-driven spin hyperpolarization of organic molecules is a crucial technique for spin-based applications such as quantum information science (QIS) and dynamic nuclear polarization (DNP). Synthetic chemistry provides the design of spins with atomic precision and enables the scale-up of individual spins to hierarchical structures. The high designability and extended pore structure of metal-organic frameworks (MOFs) can control interactions between spins and guest molecules.
View Article and Find Full Text PDFScience
January 2025
Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany.
Chirality, a pervasive form of symmetry, is intimately connected to the physical properties of solids, as well as the chemical and biological activity of molecular systems. However, inducing chirality in a nonchiral material is challenging because this requires that all mirrors and all roto-inversions be simultaneously broken. Here, we show that chirality of either handedness can be induced in the nonchiral piezoelectric material boron phosphate (BPO) by irradiation with terahertz pulses.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States.
Conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln) interactions with coordination systems representing bulk solvent water and protein binding sites.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense M DK-5230, Denmark.
Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on computing excitation energies with hybrid quantum-classical algorithms for near-term quantum devices, combining the quantum linear response (qLR) method with a polarizable embedding (PE) environment. We employ the self-consistent operator manifold of quantum linear response (q-sc-LR) on top of a unitary coupled cluster (UCC) wave function in combination with a Davidson solver.
View Article and Find Full Text PDFDrug Deliv Transl Res
January 2025
Dr. Hari Singh Gour Central University, Sagar, 470003, MP, India.
Cancer treatments such as surgery and chemotherapy have several limitations, including ineffectiveness against large or persistent tumors, high relapse rates, drug toxicity, and non-specificity of therapy. Researchers are exploring advanced strategies for treating this life-threatening disease to address these challenges. One promising approach is targeted drug delivery using prodrugs or surface modification with receptor-specific moieties for active or passive targeting.
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