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• Deep Learning-Based Virtual Screening Identifies Potential Small-Molecule Inhibitors of ASK1: Natural Product Lead Discovery for MASH.
  Apoptosis signal-regulating kinase 1 (ASK1) represents a critical therapeutic target for metabolic dysfunction-associated steatohepatitis (MASH). Natural products, owing to their unique chemical diversity, constitute a rich reservoir for discovering novel ASK1…
  pubmed Zhao R, Yang J, Han M, Tang S 等 2026 Jul 20 置信度 0.82
• Correction: Neukart et al. Extending the QMM Framework to the Strong and Weak Interactions. Entropy 2025, 27, 153.
  In the original publication [...].
  pubmed Neukart F, Marx E, Vinokur V 2026 Jul 13 置信度 0.82
• A Wave-Particle Model of Energy Transfer Between Two Atoms in a Transactional Interpretation of Quantum Mechanics.
  In 2000, Carver Mead introduced a time-symmetrical theory of energy exchange between two atoms, building on the Transactional Interpretation of Quantum Mechanics by John Cramer in 1986. In 2020, Cramer and Mead developed the theory further, proposing a concept…
  pubmed Watts L, Mead C 2026 Jul 17 置信度 0.82
• The Measurement Problem in the Thermodynamics of Black Holes.
  This manuscript gives a solution to the black hole information paradox by bringing to the debate a fundamental aspect of information science: the process of measurement by a receiver. Bekenstein and Hawking established the foundations of black hole thermodynam…
  pubmed Schoenmaker J 2026 Jul 15 置信度 0.82
• Quantum Cosmology in Krylov Space: Complexity and Entropy.
  We study the quantum dynamics in Krylov space of a spatially flat, homogeneous, and isotropic universe sourced with a massless scalar field within Wheeler-DeWitt (WDW) quantum cosmology and loop quantum cosmology (LQC) frameworks. The availability of a physica…
  pubmed Motaharfar M, Siebersma MR, Singh P 2026 置信度 0.82
• Security as a Natural Law: A Quantum-Inspired Hypothesis for Information Persistence.
  This paper proposes a quantum-inspired hypothesis that cybersecurity can be modeled as information persistence: the maintenance of separation between protected and adverse system states under entropy, latency, and control cost. The objective is to provide a ti…
  pubmed Herzog P, Sletten M, Grigaliūnas Š, Brūzgienė R 2026 Jul 7 置信度 0.82
• Continuous-Variable Quantum Fourier Neural Operator for Solving Partial Differential Equations.
  Fourier Neural Operators have become a central tool for learning solution operators of partial differential equations, but their spectral layers remain entirely classical and rely on digital Fourier processing. In this work, we introduce the Continuous-Variabl…
  pubmed Marcandelli P, Mariani S, Siena M, Markidis S 2026 置信度 0.82
• An Architecture for a Quantum Teleo-Reactive Robot.
  A reactive agent operating in a complex environment must classify its perceived state and select an action under uncertainty. This uncertainty may arise from sensor noise, ambiguous perceptual configurations, or the limited separability of the action regions i…
  pubmed Chella A, Gaglio S, Pilato G, Vella F 2026 置信度 0.82
• Decoupling the Dual Impact of NISQ Noise on Quantum Adversarial Robustness.
  As quantum machine learning modules become increasingly integrated into NISQ-era infrastructures, it remains unclear whether intrinsic device noise can be regarded as a passive defense against adversarial examples, or whether it in fact introduces a new attack…
  pubmed Wang H, Ye S, Wang S, Wang H 等 2026 Jun 24 置信度 0.82
• Solving the Portfolio Optimization Problem on a Photonic Quantum Computer.
  Quantum computing offers new possibilities for solving combinatorial optimization problems with rapidly growing search spaces. Among emerging hardware platforms, photonic quantum computers based on boson sampling provide a promising approach for sampling-based…
  pubmed Grodzki Ł, Slysz M, Waligóra G 2026 置信度 0.82
• Efficient Semi-Quantum Secure Multi-Party Summation Protocol Based on Cancelable Random Masks and Its Applications.
  Quantum Secure Multi-party Summation (QSMS) is a fundamental primitive of Quantum Secure Multi-party Computation (QSMC), enabling multiple participants to jointly compute the sum of their private inputs without disclosing individual data. However, most existin…
  pubmed Wang D, Yang D, Wang H 2026 Jun 23 置信度 0.82
• Between Chemical Simplicity and Biological Complexity: In Silico Profiling of Butyrolactones I and III as Potential Multi-Target Drug Candidates.
  The development of multi-targeted therapeutic agents is increasingly recognized as essential for treating multifactorial diseases. Butyrolactone I and butyrolactone III, γ-butyrolactone derivatives isolated from the marine fungus Aspergillus terreus , re…
  pubmed Kowalczyk T, Merecz-Sadowska A, Konuklugil B, Uras İS 等 2026 Jul 10 置信度 0.82
• A Systematic Review on Synthetic Medical Images Generation-Recent Trends and Future Opportunities.
  Background/Objectives: Generative Models have revolutionized the synthesis of complex, realistic medical images. However, obtaining annotated, high-quality datasets is challenging and expensive due to privacy concerns, high human annotation costs, and data sca…
  pubmed Waheed Y, Noor MN, Ashraf I 2026 Jul 10 置信度 0.82
• Unveiling the effects of oxygen doping on two-dimensional GaN for the sulfur reduction reaction in lithium-sulfur batteries.
  The presence of oxygen in bulk GaN, whether from intentional or unintentional doping, has been widely studied. However, the impact of oxygen doping on two-dimensional (2D) GaN as a sulfur host in Li-S batteries, particularly for mitigating the shuttle effect, …
  pubmed Yeoh KH, Zakaria MZ, Chang YHR, Lee VS 等 2026 Aug 12 置信度 0.82
• Spatial-Frequency Image Processing and Enhanced Resolution Using Quantum Cascade Detector with Light-Emitting Diode for Smearing Suppression in Pixelless Infrared Up-Conversion.
  Pixelless infrared imaging devices based on optoelectronic up-conversion offer a compact and scalable alternative to conventional focal plane arrays; however, their performance is fundamentally limited by lateral carrier diffusion, image smearing, and the trad…
  pubmed El-Tokhy MS, Fayed IM 2026 Jul 11 置信度 0.82
• From Atomic Channels to Deployable Membranes: A Design-Oriented Framework for Graphene Oxide Transport, Functionalization, and Scalability.
  Graphene oxide (GO) membranes present a compelling alternative to the permeability-selectivity trade-off inherent in conventional polymer membranes. However, the incomplete mechanistic understanding and the absence of scalable, defect-controlled fabrication pr…
  pubmed Alzebair A, Aydin D, Gübbük İH, Ersoz M 2026 Jul 10 置信度 0.82
• Benchmarking Barren Plateau Mitigation Strategies in Quantum Neural Networks on Standard and Medical Image Datasets.
  Barren plateaus (BPs) pose a major trainability challenge for quantum neural networks (QNNs) by causing gradients to concentrate near zero as circuit size, depth, or expressibility increases. This study presents a comparative benchmark of 10 BP mitigation stra…
  pubmed Rahman M, Liu R, Majumder A, Paul PC 等 2026 Jun 23 置信度 0.82
• Smartphone-based fluorescence sensing platform for tetracycline determination based on a high quantum yield europium metal-organic framework with a dual-ligand strategy.
  Ultrasensitive and visual detection of tetracyclines (TCs) is of great significance to public health and environmental safety. Herein, we synthesized a dual-ligand europium metal-organic framework (Eu-phen-MOF) via a one-step solvothermal method for the fluore…
  pubmed Cheng S, Song J, Wen Y, Xu Y 等 2026 Aug 27 置信度 0.82
• paces: Parallelized application of co-evolving subspaces. A method for computing quantum dynamics on GPUs.
  An efficient method of solving the time-dependent Schrödinger equation for pure states is described: At each time step, a restricted subspace of the total Hilbert space is systematically and naturally constructed via the image of repeated applications of …
  pubmed Kessing RK 2026 置信度 0.82
• Electrical Detection of High-Order Optical Orbital Angular Momentum.
  The orbital angular momentum (OAM) of light provides an unbounded set of orthogonal modes for ultrahigh-capacity optical information processing. However, current OAM detection schemes typically rely on light interference or diffraction, which require bulky opt…
  pubmed Zhang G, Meng X, Cao Z, Lin H 等 2026 Aug 11 置信度 0.82
• SURFXsim: Free-Energy Simulations of Spin-Forbidden Events with a Spin-Gap Collective Variable.
  Spin-forbidden processes are central to catalysis, photochemistry, and transition-metal reactivity, yet their simulation remains challenging because the relevant transformations proceed between potential energy surfaces of different spin multiplicities and are…
  pubmed Mullukkandy AR, Ensing B, Bo C, Solé-Daura A 2026 Aug 11 置信度 0.82
• Reprogramming Impurity States from Carrier-Loss Centers to Electron-Relay States in Single-Atom Photocatalysts.
  Single-atom modification can endow semiconductor photocatalysts with well-defined active sites, but the accompanying impurity states often behave as trapping centers, causing severe carrier loss through multiphonon nonradiative recombination. Here we show that…
  pubmed Li B, Zheng H, Lu Q, Chen M 等 2026 Aug 11 置信度 0.82
• Exciton Energy Routing via Defect Networks in hBN/2D Perovskite Hybrids.
  Excitons in two-dimensional Ruddlesden-Popper perovskites (RPPs) exhibit large and tunable binding energies, making them promising candidates for optoelectronic applications. In particular, long-range exciton energy transfer in these materials holds potential …
  pubmed Darbari S, Bittorf P, Multerer L, Chahshouri F 等 2026 Aug 11 置信度 0.82
• Ligand-to-Ligand Charge Transfer (LL'CT) Transitions in Square-Planar Metal-Bipyridyl Complexes of Heteroatom-Substituted Maltol Derivatives.
  A series of square-planar d8-metal complexes that exhibit ligand-to-ligand' charge-transfers (LL'CT) is reported, featuring bipyridines (L') as acceptors and α-hydroxy-thiopyrone (i.e., thiomaltol) derivatives as donors (L). Eleven complexes of the gener…
  pubmed Usman MA, Adebanjo JO, French KA, Bruner BC 等 2026 Aug 10 置信度 0.82
• Biochemical and spectroscopic characterization of photocomplexes from the extremely halophilic purple sulfur bacterium, Halorhodospira halophila strain SL1(T).
  The purple sulfur phototrophic bacterium Halorhodospira (Hlr.) halophila type strain SL1 T (= DSM244 T ) is among the most halophilic bacteria known and has been used as a model for exploring the osmoadaptive and photosynthetic strategies that enable phototrop…
  pubmed Satoh I, Inada K, Hiwatashi N, Ohara S 等 2026 Jul 27 置信度 0.82
• High-Temperature Fermionic Gibbs States Are Mixtures of Gaussian States.
  Efficient simulation of a quantum system generally relies on structural properties of the quantum state. Motivated by the recent results by Bakshi et al. on the sudden death of entanglement in high-temperature Gibbs states of quantum spin systems, we study the…
  pubmed Ramkumar A, Cai Y, Tong Y, Jiang J 2026 置信度 0.82
• Three-Dimensional Wide-Bandwidth Quantum Energy Truncation Terahertz Coherence Tomography.
  We report a quantum energy truncation terahertz coherence tomography technique that enables highly localized extraction of molecular-species-specific THz responses. The method exploits resonant photon loss when the emitter THz energy matches molecular vibratio…
  pubmed Zhu P, Zhang H, Sfarra S, Sarasini F 等 2026 Jul 10 置信度 0.82
• Multiferroicity in the Two-Dimensional Limit in Hexagonal LuFeO_{3} Films.
  Multiferroic oxides, which host coexisting ferroelectric and magnetic orders, are central to understanding correlated quantum phenomena. Yet, as thickness approaches the two-dimensional (2D) limit, both ferroelectricity and magnetism are generally expected to …
  pubmed Lai H, Tan J, Zhai J, Shi Y 等 2026 置信度 0.82
• Environment-Assisted Generation of Non-Gaussian Wave-Packet Quantum States.
  Generating non-Gaussian states and converting them into traveling wave packets is crucial yet challenging for scalable, fault-tolerant quantum computing. We present a hardware-efficient approach that simultaneously achieves both tasks by combining an engineere…
  pubmed Khanahmadi M, Mølmer K 2026 置信度 0.82
• Skeleton of Isometric Tensor Network States for Abelian String-Net Models.
  We construct parametrized isometric tensor network states-referred to as "skeletons"-that allow us to explore phases of Abelian topological order and can be efficiently implemented on quantum processors. We obtain stable finite correlation length deformations …
  pubmed Boesl J, Liu YJ, Pollmann F, Knap M 2026 Jul 10 置信度 0.82
• Emergence of 3D Superconformal Ising Criticality on the Fuzzy Sphere.
  Supersymmetric conformal field theories form a unique subset of quantum field theories that provide powerful insights into strongly coupled critical phenomena. Here, we present a microscopic and nonperturbative realization of the three-dimensional N=1 supercon…
  pubmed Tang Y, Voinea C, Hu L, Papić Z 等 2026 Jul 10 置信度 0.82
• Nonparametric Learning Non-Gaussian Quantum States of Continuous Variable Systems.
  Continuous-variable quantum systems are foundational to quantum computation, communication, and sensing. While traditional representations using wave functions or density matrices are often impractical, the tomographic picture of quantum mechanics provides an …
  pubmed Markovich L, Liu X, Tura J 2026 Jul 10 置信度 0.82
• Dose-report-driven body weight estimation in diagnostic CT using a practical machine learning framework.
  In radiology practice, patient body weight is important for contrast media and radiopharmaceutical dosing, radiation dose management, and examination-related workflows, yet it is not consistently available in routine clinical settings. The purpose of this stud…
  pubmed Ichikawa H, Koori N, Ichikawa S, Sawane Y 等 2026 Jul 26 置信度 0.82
• Hyperloss from coherent spatial-mode mixing in quantum-correlated networks.
  Quantum-correlated networks distribute quantum resources such as squeezed and entangled states. They are central to modern quantum technology, including photonic quantum computing, quantum communications, biological sensing and gravitational-wave detection. Ev…
  pubmed Grebien S, Gurs J, Schnabel R, Korobko M 2026 置信度 0.82
• Hierarchical quantum circuit model of microtubule for the Orch-OR theory.
  The Orch-OR theory has been proposed as a framework for explaining consciousness based on quantum-gravitational effects in microtubules. To further support and examine this theory, a more concrete quantum circuit model is required, one that can be theoreticall…
  pubmed Choi BS 2026 置信度 0.82
• Raman characterization for vibrations of aqueous methanediol and its oligomers.
  Methanediol (CH 2 (OH) 2 ) and its oligomers, HO(CH 2 O) n H (with n≥2), in aqueous phase are regarded to play a role in the multiphase chemistry of the atmosphere. However, the unambiguous characterization of these species via spectroscopic analysis re…
  pubmed Tsai CT, Chiu CC, Qiu LY, Wu PC 等 2026 Dec 15 置信度 0.82
• A Vertically Bandgap-Cascaded Perovskite Single-Crystal Film Heterojunction for On-Chip Spectral Imaging.
  On-chip spectral imaging is highly attractive for portable sensing, precision inspection, biomedical analysis, and intelligent vision systems, yet it remains challenging to simultaneously achieve fast response and accurate spectral decoding within a compact de…
  pubmed Liu S, Zhao X, Wang T, Zhou J 等 2026 Jul 25 置信度 0.82
• Enhanced through-bond energy transfer-based bioorthogonal probe enables catalytic-amplified and sensitive detection of microRNA-21 for clinical lung cancer diagnosis.
  The dysregulation of microRNA (miRNA) expression is closely linked to the pathogenesis of lung cancer, rendering the quantification of trace miRNAs clinically indispensable. However, achieving ultrasensitive detection of miRNAs in complex biological matrices, …
  pubmed Li Y, Han F, Huang H, Zhou D 等 2026 Jun 8 置信度 0.82
• Relativity and decoherence of spacetime superpositions.
  It is univocally anticipated that in a theory of quantum gravity, there exist quantum superpositions of semiclassical states of spacetime geometry. Such states could arise, for example, from a source mass in a superposition of spatial configurations. In this p…
  pubmed Foo J, Suryaatmadja C, Mann RB, Zych M 2026 置信度 0.82
• Deep Learning Parameter Estimation and Quantum Control of Single Molecules.
  Coherent control, a central concept in physics and chemistry, has sparked significant interest due to its ability to fine-tune interference effects in atoms and individual molecules for applications ranging from light-harvesting complexes to molecular qubits. …
  pubmed Scarpetta JM, Calderón-Losada O, Hjorth-Jensen M, Reina JH 2026 Jul 22 置信度 0.82
• Influence of N-Functionalization of Amiridine on the Biological Activity of Its Conjugates as Multitarget Agents for Potential Treatment of Alzheimer's Disease.
  The goal of this mechanistic study was to elucidate the influence of N-functionalization of amiridine on the biological properties of its conjugates. We synthesized conjugates of amiridine and salicylimine/amine 9, 10 with linkers containing an N-acyl group at…
  pubmed Makhaeva GF, Astakhova TY, Grishchenko MV, Shteinberg TS 等 2026 Jul 29 置信度 0.82
• Quantum convolutional HLA immunogenic peptide prediction (Q-CHIPP): Next-generation neoantigen prediction with quantum neural network.
  The rapid growth of quantum computing is driven by promises of performing complex calculations with unprecedented speed; however, current use cases have been limited by quantum hardware and the difficulty of identifying problems that classical computers cannot…
  pubmed Peters R, Rhrissorrakrai K, Bangalore Parthasarathy P, Ratner V 等 2026 置信度 0.82
• Resolving weak moments in canted antiferromagnets via time-domain terahertz emission spectroscopy.
  Canted antiferromagnets host weak net magnetization arising from spin canting while preserving the ultrafast response of antiferromagnetic order. Probing such minute moments-especially in thin films-remains challenging, as conventional magneto-optical and elec…
  pubmed Sha X, Guan T, Wang Z, Li Z 等 2026 Jul 28 置信度 0.82
• Density Functional Theory Charge Delocalization Error Determines Computed Activation Barriers in Enzymatic Kemp Elimination.
  The Kemp elimination is a hallmark reaction in computational enzyme design. Designed Kemp eliminases have undergone directed evolution to achieve activities approaching those of natural enzymes. Their success partly reflects the reaction's apparent simplicity:…
  pubmed Muriel-Olaya MM, Peccati F, Jiménez-Osés G 2026 Jul 29 置信度 0.82
• Quantum Landauer erasure using magnetic tunneling junctions.
  Landauer's principle defines the fundamental thermodynamic limit of computation: any logically irreversible operation, such as erasing one bit of information, must dissipate at least kT  ln 2 of heat. Despite its foundational role, a direct reali…
  pubmed Wang C, He S, Sun Z, Zhang P 等 2026 Aug 11 置信度 0.82
• Phase-dependent excitonic light harvesting and photovoltaic limits in monolayer Y(2)TeO(2) MOene polymorphs.
  We investigate phase-dependent electronic and excitonic phenomena in monolayer Y 2 TeO 2 MOenes in the 1T and 2H polymorphs using first-principles theory and an effective many-body framework. Phonon spectra and elastic stability criteria establish both phases …
  pubmed Aparicio Huacarpuma BD, Martins NF, Laranjeira JAS, Sambrano JR 等 2026 Aug 20 置信度 0.82
• Boltzmann sampling by diabatic quantum annealing.
  Boltzmann sampling is a central component of many computational frameworks, including numerous algorithms in machine learning. Although quantum annealers have been investigated as potential fast Boltzmann samplers, their dependence on environmental noise makes…
  pubmed Gyhm JY, Kim G, Kwon H, Baek Y 2026 Jun 置信度 0.82
• From spark to conflagration: A multiscale thermodynamic-percolation framework for wildland-fire spread.
  Wildland fire operates across multiple spatial and temporal scales, linking local combustion chemistry and turbulent heat transport to continental patterns of burned area. A quantitative bridge between microscale ignition physics and macroscale propagation has…
  pubmed Shi X, Faizal M, Shabir A, Pourhassan B 2026 Jun 置信度 0.82
• Multicriticality in stochastic dynamics protected by self-duality.
  In light of the recent interest in finding multicritical behavior in stochastic systems, we compute the trajectory phase diagram of one-dimensional kinetically constrained models (KCMs), demonstrating the existence of dynamical phases separated by lines of sel…
  pubmed Sfairopoulos K, Causer L, Garrahan JP 2026 Jun 置信度 0.82
• Mode coupling and resonance-induced relaxation in carbon nanotubes.
  Understanding how vibrational modes relax in low-dimensional materials is central to thermal transport, mechanical coherence control, and the design of high-Q nanomechanical resonators. Here we investigate the intrinsic relaxation dynamics of armchair carbon n…
  pubmed Yu H, Deng L, Fu W, Zhu Z 等 2026 Jun 置信度 0.82
• Vanishing correlations in stochastic and bistochastic controlled circuits.
  We study the dynamics of circuits composed of stochastic and bistochastic controlled gates. This type of dynamics arises from quantum circuits with random controlled gates, as well as in stochastic circuits and deterministic classical cellular automata. We pro…
  pubmed Kos P, Bertini B, Prosen T 2026 Jun 置信度 0.82
• Ergodicity and hydrodynamics: From quantum to classical spin systems.
  We show that in classical spin systems, the precise nature of the late-time hydrodynamic tails of the autocorrelation functions of a generic observable is determined by (i) the dynamical critical exponent and (ii) the equilibrium thermodynamic properties of th…
  pubmed Wang J, Capizzi L, Poletti D, Mazza L 2026 Jun 置信度 0.82
• Van der Waals surface reconstruction for oriented epitaxial growth of two-dimensional metallic oxides.
  Hybrid integration of two-dimensional single-crystalline metal oxides, including semiconductors, dielectrics, ferroelectrics and ferromagnetics, with silicon circuits enables functionalities such as spintronics and neuromorphic and quantum computing, forming a…
  pubmed Zhao M, Zhang K, Xu S, Li Y 等 2026 Jul 23 置信度 0.82
• Predicting Enantioselectivity of Ruthenium-Catalyzed Ketone Hydrogenation with 3D Structure-Based Deep Learning.
  We report machine-learning (ML) models that predict with high accuracy the enantioselectivity of ketone hydrogenation with Noyori-type diphosphine-diamine catalysts. To mitigate bias in published data, we combined a data set curated from the literature with &g…
  pubmed Hadler N, Ramirez E, Avaylon M, Elkin M 等 2026 Aug 5 置信度 0.82
• The quantum ensemble variational optimization algorithm: Applications to molecular inverse design.
  Designing molecules with optimized properties remains a fundamental challenge due to the intricate relationship between molecular structure and properties. Traditional computational approaches that address the combinatorial number of possible molecular designs…
  pubmed Calcagno F, Cabral DGA, Rivalta I, Batista VS 2026 置信度 0.82
• Time-Resolved X-ray Photoelectron Spectroscopy: Probing Bond Order Rearrangements during Ultrafast Excited-State Intramolecular Proton Transfer.
  Excited-state intramolecular proton transfer (ESIPT) provides a minimal yet rich framework for studying bond order rearrangements during chemical reactions. Here we combine linear-response time-dependent density functional theory (TDDFT), ab initio molecular d…
  pubmed Freixas VM, Gomez A, Gu Y, Nimmrich A 等 2026 Aug 11 置信度 0.82
• Superacids as a Means of Bringing Gas Phase Proton Transfer into the Small-Cluster Regime: Microwave and Computational Characterization of the 1:1 Ion Pair Formed from Trimethylamine and Fluorosulfonic Acid.
  The 1:1 complex formed from fluorosulfonic acid (FSO3H) and trimethylamine (TMA) has been observed by microwave spectroscopy under supersonic jet conditions. The experimental rotational constants are consistent with quantum chemical calculations that predict t…
  pubmed Drewanz V, Padilla LR Jr, Reynolds AJ, Koziol KJ 等 2026 Aug 6 置信度 0.82
• Refractory to Improvement: A Cautionary Tale of Two-Electron Densities Computed with One-Electron Basis Sets and of Their Employment in Quantum-Chemical Formalisms.
  A report on detailed investigations of the properties of the approximate on-top two-electron densities Φ(r⃗) computed with one-electron basis functions is presented. The key findings of these investigations, which also concern the reduced variant …
  pubmed Cioslowski J, Domin J, Matito E 2026 Aug 11 置信度 0.82
• Reexamining Al(2)H(2): Evidence That the Unidentified Butterfly Ground-State Isomer Was Previously Observed.
  Although popular throughout the 1990s and early 2000s, interest in Al 2 H 2 suddenly diminished, leaving an unresolved chasm between theory and experiment for over 20 years. Our computations reconcile the two, unveiling evidence for the unidentified but…
  pubmed Toth EC, Poncelet EJ, Jiang A, Turney JM 等 2026 Jul 30 置信度 0.82
• Risk Stratification for Postpartum Hemorrhage in Vaginal Delivery: A Nationwide Cohort Study of Predelivery and Intrapartum Risk Assessment.
  To develop and validate machine learning models for clinically applicable risk stratification of postpartum hemorrhage (PPH) in vaginal delivery, and to assess whether incorporating intrapartum information improves detection while maintaining a similar screeni…
  pubmed Akazawa M, Hashimoto K, Ueno M, Nakabayashi A 等 2026 Aug 置信度 0.82
• Generation of Probabilistic Bits by Exploiting Orthogonal Spin Currents in Magnetic Trilayers.
  Probabilistic bits (p-bits), non-deterministic classical bits fluctuating between two digital states, constitute a core element in probabilistic computing. This adeptly addresses computationally complex problems, offering some of the envisioned capabilities of…
  pubmed Han D, Shin C, Kim SJ, Jang Y 等 2026 Jul 23 置信度 0.82
• Conformational and Functional Divergence of RnpA Protein Subfamilies in Bacterial Ribonucleoprotein RNase P.
  Bacterial ribonuclease P (RNase P) is an essential ribonucleoprotein enzyme that catalyzes 5' leader removal from precursor tRNAs (ptRNAs) using a catalytic RNA subunit (P RNA) and an essential protein cofactor (RnpA). RnpA binds near the P RNA active site, fa…
  pubmed Huynh L, Esmaeeli R, Zhu T, Joshi S 等 2026 Aug 4 置信度 0.82
• Microscopic Rydberg Electron Orbit Manipulation with Optical Tweezers.
  Laser cooling and trapping of atomic matter waves in optical potentials has enabled rapid progress in quantum science, particularly when combined with Rydberg excitation of the atoms to induce long-range interactions. Here, we propose the local manipulation an…
  pubmed Rivera-Rodríguez H, Eiles MT, Pfau T, Meinert F 2026 Jul 3 置信度 0.82
• Observation and Modulation of the Quantum Mpemba Effect on a Superconducting Quantum Processor.
  In nonequilibrium quantum systems, the quantum Mpemba effect (QME) emerges as a counterintuitive phenomenon: Systems exhibiting greater initial symmetry breaking restore symmetry faster. It has been attracting broad interest in studying QME dynamics and potent…
  pubmed Xu Y, Fang CP, Chen BJ, Wang MC 等 2026 置信度 0.82
• Quantum-Geometry-Induced Anomalous Chiral Transport and Hidden Symmetry Breaking in Centrosymmetric 2M-WS_{2}.
  Chirality, a widely existing material property in nature that involves breaking the left-right symmetry, has had profound influence on various fields of natural sciences. Nonlinear responses, such as electronic magnetochiral anisotropy (eMChA), have been recog…
  pubmed Cui H, Liu SB, Wang E, Pan M 等 2026 置信度 0.82
• Mapping Proton-Coupled Electron Transfer With Real Space Coordinates.
  Both electron transfer (ET) and proton transfer (PT) are common steps in energy conversion across chemistry and biology. Coupling of these two transfer events reduces the energy demand relative to either individual process, but introduces a fundamentally new p…
  pubmed Šrut A, Diefenbach M, Kronenberger ML, Lear BJ 等 2026 Jul 23 置信度 0.82
• Methods for the establishment of enzymatic mechanisms - from QM to ML.
  We offer a practical and conceptual introduction to some of the current approaches to modelling enzymatic reaction mechanisms, ranging from quantum mechanics (QM), molecular mechanics (MM), and hybrid QM/MM approaches to enhanced sampling methods, knowledge-ba…
  pubmed Neves RPP, Coimbra JTS, Paiva P, Raucci U 等 2026 Jul 22 置信度 0.82
• Isotopic Evidence for Reaction Pathways and Quantum Tunneling in Methanotrophy.
  The isotope composition of residual methane after microbial oxidation can provide rigorous constraints on proposed methanotrophic pathways. However, mechanistic interpretation of the abundances of naturally occurring partially substituted methane isotopomers r…
  pubmed Xia X, Gao Y 2026 Aug 6 置信度 0.82
• Coronary plaque quantification on energy-integrating and photon-counting detector CT: reproducibility and power modeling for mixed-platform trials.
  To evaluate the reproducibility of quantitative plaque characterization between energy-integrating detector (EID)-CT and photon-counting detector (PCD)-CT, identify reconstruction settings yielding the lowest variability, and model sample-size requirements for…
  pubmed Vecsey-Nagy M, Hagar MT, Osoria-Velasquez J, Hyska S 等 2026 Jul 22 置信度 0.82
• How do quantum computers work?
  pubmed Fox D, Castelvecchi D 2026 Jul 22 置信度 0.82
• Dual-Coordinate Relative Free Energy Simulations Using Machine-Learned Interatomic Potentials.
  The integration of machine-learned interatomic potentials (MLIPs) into free energy simulations (FES) offers the promise of near-quantum mechanical accuracy at a reduced computational cost. However, employing MLIPs for alchemical relative free energy calculatio…
  pubmed Picha AK, Boresch S 2026 Aug 11 置信度 0.82
• Computational evaluation of Dieticyclidine adsorption and detection using aluminum and zinc functionalized C(60) fullerene for drug detection.
  Dieticyclidine (PCDE), a dissociative anesthetic related to phencyclidine, poses significant public health challenges due to its severe psychoactive effects and the lack of rapid, field-deployable detection methods. Conventional analytical techniques, such as …
  pubmed Almotawa RM 2026 Jul 9 置信度 0.82
• Long-range magnetoelectricity in type-II multiferroic NiI(2).
  Type-II multiferroics, where spin order induces ferroelectricity, exhibit strong magnetoelectric coupling. However, for the typical 2D type-II multiferroic NiI 2 , the underlying magnetoelectric mechanism remains unclear. Here, applying generalized spin-curren…
  pubmed Pan W, Chen Z, Jiang T, Wang H 等 2026 Jul 28 置信度 0.82
• Tuning hydrogen dissociation on Zn(12)O(12) nanocages via first-row transition metal encapsulation: DFT insights for hydrogen storage.
  Hydrogen storage applications require efficient catalysts for the hydrogen dissociation reaction (HDR). This work evaluates the catalytic efficiency of pristine and first-row transition metal (TM)-encapsulated Zn 12 O 12 nanocages (TM = Sc, Ti, V…
  pubmed Shehata MNI, Mohamed LA, Yang H, Shoeib T 等 2026 Jul 22 置信度 0.82
• Broadband Quantum Rectification and Mixing Via the Nonlinear Transport in PtTe2.
  The rapid growth of Internet of Things, 6G communication, and millimeter wave systems demands broadband rectifiers and mixers. The nonlinear Hall effect (NLHE) provides a junction-free route for broadband signal processing, overcoming high-frequency limitation…
  pubmed Hu F, Lei J, Park H, Wang F 等 2026 Aug 12 置信度 0.82
• COSMOSol: efficient solvent screening for polymer additives with open-source COSMO-SAC.
  Recycling polymers with solvents requires removing additives efficiently-yet for most of the hundreds of additives used industrially, the efficiency of various solvents to dissolve them is unknown, particularly due to the scarcity of experimental solubility da…
  pubmed Bouz A, Kosek J, Klajmon M 2026 Aug 19 置信度 0.82
• Hybrid quantum-classical neural networks for low earth orbit satellite communications in 6G.
  Low Earth Orbit (LEO) satellite communications are pivotal for next-generation 6G wireless systems but suffer from severe channel impairments, including large Doppler shifts and time-varying Shadowed-Rician fading. These dynamic conditions, coupled with channe…
  pubmed Tong KC, Jung YG, Yu HS, Youn YH 等 2026 Jul 21 置信度 0.82
• Evaluating the reliability of structured light entoptic tasks.
  Human perception of polarised light, known as Haidinger's brushes, is linked to macular health but is typically too faint for reliable clinical use. Structured light can enhance these entoptic patterns, but the test-retest reliability of this approach requires…
  pubmed Singh T, Kulmaganbetov M, Wang Z, Pushin DA 等 2026 Jul 21 置信度 0.82
• Ultrafast multi-level control of sub-50 nm skyrmions in a Pd-intercalated van der Waals magnet.
  Achieving ultrafast, multi-level control of nanoscale skyrmions offers a transformative route for advancing van der Waals spintronics towards high-speed, scalable neuromorphic computing applications. However, progress has been impeded by the relatively large s…
  pubmed Zhang H, Ding B, Zhao B, Pei K 等 2026 置信度 0.82
• Topology and localizations in a 2D Su-Schrieffer-Heeger model with domain walls, quasi-periodic disorder and periodic hopping modulations.
  We study a two dimensional (2D) Su-Schrieffer-Heeger (SSH) model on a square lattice in presence of domain walls (DW)/vortices or quasi-periodic disorders to investigate the nature of topology and localizations in its quantum states. While in a pure 2D SSH mod…
  pubmed Mandal S, Kar S 2026 Jul 31 置信度 0.82
• Accuracy Diagnostics for Natural Orbitals and Their Occupation Numbers from the Contracted Schrödinger Equation.
  Although calculations of electronic properties from wave functions obtained with explicitly correlated basis sets pose no particular difficulties in general, diagonalization of the resultant one-electron reduced density matrices, required for the computation o…
  pubmed Cioslowski J, Strasburger K 2026 Aug 11 置信度 0.82
• Ion-Pair Mediation Enables Ambient Urea Formation from CO2 and NH3 in Microdroplets.
  Urea can form spontaneously from CO2 and NH3 at aqueous microdroplet interfaces under ambient conditions, without catalysts or external energy input. However, the molecular mechanism behind this highly efficient transformation remains unclear, largely due to t…
  pubmed Bai Q, Li X, Ming H, Fang YG 等 2026 Aug 19 置信度 0.82
• Linear-Scaling Asymmetric Triples Correction through the Solution of the DLPNO-CCSD Lambda Equations: DLPNO-CCSD(T)Λ.
  In this research, we derive equations for solving for the stationary points of the DLPNO-CCSD Lagrangian, in the t1-transformed formalism introduced earlier and as currently implemented in the Psi4 quantum chemistry software package. These lambda equations in …
  pubmed Toth EC, Jiang A, Schaefer HF 3rd 2026 Aug 11 置信度 0.82
• London Dispersion in Confined Chiral Ion-Pair Asymmetric Catalysis: From Background Interaction to Design Principle.
  As molecular systems of increasing complexity come to dominate the frontiers of chemistry, biology, and materials science, the temptation grows to bypass mechanistic understanding in favor of correlations (whether empirical or learned) that capture trends with…
  pubmed Baldinelli L, Bistoni G 2026 Aug 4 置信度 0.82
• MolGuidance: Advanced Guidance Strategies for Conditional Molecular Generation with Flow Matching.
  Key objectives in conditional molecular generation include ensuring chemical validity, aligning generated molecules with target properties, promoting structural diversity, and enabling efficient sampling for discovery. Recent advances in computer vision introd…
  pubmed Jin J, Zeng C, Prakash P, Tadmor EB 等 2026 Aug 10 置信度 0.82
• Benchmarking semiempirical quantum chemical methods on liquid water.
  Stimulated by the renewed interest and recent developments in semiempirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water under ambient conditions by means of molecular dynamics (MD) simulations, both wi…
  pubmed Wu X, Elgabarty H, Alizadeh V, Henao A 等 2026 Jul 21 置信度 0.82
• Pulse-Duration-Sensitive High Harmonics and Attosecond Locally Chiral Near Fields from a Chiral Topological Weyl Semimetal.
  High harmonic generation (HHG) in solids results from an interplay between intraband acceleration and electron-hole recombination driven by a high-intensity laser pulse. Here, we theoretically reveal that the driving pulse duration can play a major role in ext…
  pubmed de Las Heras A, Nie Z, Pal S, De Giovannini U 等 2026 Aug 5 置信度 0.82
• Quantum biophysical platform for deterministic satiety signaling modulation and metabolic homeostasis in human cohorts.
  Current translational approaches to obesity and metabolic syndrome predominantly rely on chemical interventions modeled via stochastic passive diffusion. These traditional methods inherently lack spatial targeting and temporal precision, often resulting in del…
  pubmed Somsai S 2026 Jul 20 置信度 0.82
• Efficient Algorithms for Analytical Gradients and Nonadiabatic Couplings of Second-Order Extended Multiconfiguration Quasi-Degenerate Perturbation Theory.
  This work introduces efficient MPI-parallelized algorithms for the analytical calculation of energy gradients and nonadiabatic coupling matrix elements within extended multiconfiguration quasi-degenerate perturbation theory (XMCQDPT2). The algorithms are deriv…
  pubmed Bruyakin YV, Bochenkov VE, Bochenkova AV 2026 Jul 20 置信度 0.82
• Separable spectral and conformational channels in proteins: A quantum-like view of dual information encoding.
  The aim of this paper is to test whether biological macromolecules carry information through two distinct, separable channels. The conformational channel (C-channel), governed by three-dimensional structure and the Coulomb potential, sets binding geometry, cat…
  pubmed Mišić NŽ 2026 Sep 置信度 0.82
• Involuntary inspiratory sigh in multiple system atrophy: A clinical and cerebral blood flow study.
  Involuntary inspiratory sigh (IIS) is a characteristic symptom of multiple system atrophy (MSA) and a supportive non-motor feature in the current diagnostic criteria. However, IIS during wakefulness has not been systematically investigated.
  pubmed Nakagawa Y, Sugiyama A, Nakano Y, Yokota H 等 2026 Oct 15 置信度 0.82
• Nodal Error behind Discrepancies between Coupled Cluster and Diffusion Monte Carlo.
  The small magnitude and long-range character of noncovalent interactions pose a significant challenge for computational quantum chemical and electronic structure methods alike. State-of-the-art coupled cluster (CC) theory and benchmark-grade diffusion Monte Ca…
  pubmed Lambie S, Ríos PL, Kats D, Alavi A 2026 Aug 11 置信度 0.82
• AI-Empowered Quantum Circuit Synthesis and Compilation Optimization: Overview and Prospects.
  Quantum computing is a potential paradigm to overcome the current computational bottlenecks. The increasing maturity of quantum processors provides more possibilities for the development and implementation of quantum algorithms. As the crucial stages for quant…
  pubmed Yan G, Wu W, Chen Y, Pan K 等 2026 置信度 0.82
• Electrophysiology in nanoscale compartments.
  Voltage-gated ion channels play important roles in many membrane-enclosed structures, including synaptic vesicles, endosomes, mitochondria, chloroplasts, viruses, and bacteria. Here, we study how compartment size and channel gating interact to shape voltage dy…
  pubmed Howell MR, Xu RJ, Cohen AE 2026 Sep 7 置信度 0.82
• Mechanistic insights and rational design of emerging iron-based environmental catalysts for water remediation via multiscale simulations.
  Emerging iron-based catalysts have attracted increasing attention in water remediation, yet fully elucidating their underlying catalytic mechanisms remains challenging. Multiscale simulations have consequently become essential theoretical tools. Herein, we com…
  pubmed Bai Y, Zhi S, Zhang X, Chen Z 等 2026 Aug 20 置信度 0.82
• DragonBall: A Suite for Vibrational Spectroscopy with Classical Trajectories.
  One of the most fascinating and key aspects in simulating vibrational spectra is accounting for the anharmonicity of the vibrational motions. The quasi-classical trajectory (QCT) method allows for the computation of fully anharmonic vibrational spectra, using …
  pubmed Mandelli G, Famulari A, Cavallotti C, Garashchuk S 等 2026 Jul 30 置信度 0.82
• Mild synthesis of biomass-derived fluorescent Fe,N-carbon dots for fluorometric and smartphone-assisted visual detection of aloin.
  Herein, a mild one-pot synthesis of fluorescent Fe,N-doped carbon dots (Fe-NCDs) was developed from biomass waste in a choline chloride/urea deep eutectic solvent (DES) with FeCl 3 as a promoter. The DES disrupts the lignocellulosic network while FeCl 3 cataly…
  pubmed Zhang Y, Wang T, Fan W, He P 2026 Aug 24 置信度 0.82
• Capturing electron correlation at mean-field cost: Assessment of i-DMFT and the underlying correlation conjecture.
  Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction accuracy at mean-field co…
  pubmed Graf PG, Matz F, Ding L, Liebert J 等 2026 Jul 21 置信度 0.82
• Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities.
  Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter physics. KS-DFT can be ex…
  pubmed Dupuy L, Chiti T, Morere J, Fromager E 2026 Jul 21 置信度 0.82
• Metal Nanocluster Single Emissive Layer White Light-Emitting Diodes with EQE of 7.3.
  While white light-emitting diodes (LEDs) based on metal nanoclusters (NCs) are currently widely desired, due to limitations in the difficulty of controlling emission wavelengths and the susceptibility of luminescence performance to external influences, metal N…
  pubmed Luo G, Zhang F, Yu Z, Wang Z 等 2026 Jul 29 置信度 0.82