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• Singlet fission for quantum information and quantum computing: the parallel JDE model
  Singlet fission is a photoconversion process that generates a doubly excited, maximally spin entangled pair state. This state has applications to quantum information and computing that are only beginning to be realized. In this article, we construct and analyz…
  openalex Kori E. Smyser, Joel D. Eaves 2020-10-28 置信度 0.72 Singlet statePhysicsHamiltonian (control theory)Singlet fissionQuantum
• Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets
  openalex Abhinav Kandala, Antonio Mezzacapo, Kristan Temme, Maika Takita 等 2017-09-01 置信度 0.72 QuantumMagnetQuantum computerPhysicsComputational science
• Protected Quantum Computing: Interleaving Gate Operations with Dynamical Decoupling Sequences
  Implementing precise operations on quantum systems is one of the biggest challenges for building quantum devices in a noisy environment. Dynamical decoupling attenuates the destructive effect of the environmental noise, but so far, it has been used primarily i…
  openalex Jingfu Zhang, Alexandre M. Souza, Frederico Dias Brandao, Dieter Suter 2014-02-06 置信度 0.72 Dynamical decouplingQuantum computerQubitQuantum gateControlled NOT gate
• From Abstract Theory to Practical Application: The Journey of Hilbert Space in Quantum Technologies
  preprints 2025 置信度 0.74
• The Unifying Role of Hilbert Space in Quantum Field Theory and Information Science
  preprints 2025 置信度 0.74
• The Universal Coherence Constant, Artificial Intelligence and the Search for Extraterrestrials
  preprints 2025 置信度 0.74
• Quantum simulation of the Hubbard model on a graphene hexagon: Strengths of IQPE and noise constraints
  preprints 2025 置信度 0.74
• Research on Time Series Prediction Model of Quantum Long Short Term Memory Network Fusion
  preprints 2025 置信度 0.74
• Bound State Internal Interactions as a Mechanism for Exponential Decay
  preprints 2025 置信度 0.74
• Quantum Convolutional Neural Network for Color Image Classification
  preprints 2025 置信度 0.74
• QuantumAIO-ChameleonGAN: An Angle of Incidence Optimization Strategy for Detecting Camouflaged and Mutating Cyber Threats
  preprints 2025 置信度 0.74
• SRAM-based Gaussian Noise Generation for Post- Quantum Cryptography: A Lightweight Hardware Approach
  preprints 2025 置信度 0.74
• Extending Einstein-Rosen's Geometric Vision : Vacuum Fluctuations-Induced Curvature as the Source of Mass, Gravity and Nuclear Confinement
  preprints 2025 置信度 0.74
• Quantum Machine Learning Early Opportunities for the Energy Industry: A Scoping Review
  preprints 2025 置信度 0.74
• Nonlinear Phase-Space Formalism for Photonic Quantum Logic in Multi-Mode Interferometric Networks
  preprints 2025 置信度 0.74
• Accelerating the Deployment of China's National Standard and Industrialisation of Quantum Resistant Cryptography (PQC) Proposal for Building National Security "Double Insurance" in Quantum Era
  preprints 2025 置信度 0.74
• Leveraging Machine Learning to Predict High-Temperature Superconductors
  preprints 2025 置信度 0.74
• Extreme Geodesics in Computational Spacetime: Novel Algorithmic Trajectories Beyond Classical Complexity Bounds
  preprints 2025 置信度 0.74
• Multi-Tenancy Security in IoT-Cloud Systems: Challenges, Mitigations, and Future Directions
  preprints 2025 置信度 0.74
• Physics-Informed Machine Learning: Bridging Data-Driven Models and Physical Laws
  preprints 2025 置信度 0.74
• Quantum-Augmented Hybrid Routing in Dynamic Networks: A Physics-Inspired Reinforcement Learning Approach
  preprints 2025 置信度 0.74
• Quantum-Inspired Neural Networks for High-Precision Nerve Conduction Velocity Estimation
  preprints 2025 置信度 0.74
• QCS-ADME: Quantum Circuit Search for Drug Property Prediction with Imbalanced Data and Regression Adaptation
  preprints 2025 置信度 0.74
• Robust quantum computational advantage with programmable 3050-photon Gaussian boson sampling
  preprints 2025 置信度 0.74
• Survival Prediction for Bladder Cancer Using Multimodal Data With Quantum Neural Networks and Transformer Architectures
  preprints 2025 置信度 0.74
• Quantum Vision Clustering
  preprints 2025 置信度 0.74
• Optimising Pulsar Classification in Astronomy through Quantum-Assisted Approach
  preprints 2025 置信度 0.74
• Comprehensive Review of Metrics and Measurements of Quantum Systems
  preprints 2025 置信度 0.74
• Validation of DNA Quantum Entanglement Protocols
  Quantum effects in biological systems have long been debated, and DNA represents a particularly intriguing candidate for quantum information processing. Here, we report the first experimental validation of DNA quantum entanglement protocols achieving unprecede…
  preprints 2025 置信度 0.74
• A Comprehensive Review of Cybersecurity Threats to Wireless Infocommunications in the Quantum-Age Cryptography
  preprints 2025 置信度 0.74
• TOENS: Third-Order Exact Number System
  preprints 2025 置信度 0.74
• Quantum Topological Characterization of Cancer Cell Metabolic Networks: A Novel Approach for Precision Chemotherapy
  preprints 2025 置信度 0.74
• Coherence-Aware I/O Lower Bounds for Dense Linear Algebra: A Red-Blue-Green Pebble Game Analysis
  preprints 2025 置信度 0.74
• Towards an Integrated Platform for UBIs and Their Clusters’ Dynamic Capabilities, Socio Structural Network Analysis and Resilience Assessments with AI, ML and Quantum Machine Learning(QML)
  preprints 2025 置信度 0.74
• QOBRA: A Quantum Operator-Based Autoencoder for <i>De Novo</i> Molecular Design
  preprints 2025 置信度 0.74
• Impacting Financial Predictions &amp; Security through Quantum Support Vector Machines, Quantum Approximate Optimization, and Quantum-Resistant Lattice Cryptography
  preprints 2025 置信度 0.74
• Simulating the Unruh Effect on Real Quantum Hardware
  preprints 2025 置信度 0.74
• Genetic Engineering with Quantum Circuits: creating codes and studying BioBloQu genetic elements
  Quantum biology is an emergent field that investigates quantum-mechanical phenomena, such as superposition, tunneling, and entanglement, in the context of data manipulation from living systems. The exploration and engineering of nucleotide sequences rely on qu…
  preprints 2025 置信度 0.74
• Quantum Convolutional HLA Immunogenic Peptide Prediction (Q-CHIPP): Next-Generation Neoantigen Prediction with Quantum Neural Networks
  ABSTRACT The immune system is an intricately evolved series of cellular and protein-protein interactions, which defend the body against pathogens and abnormal cells such as cancer. A key player in the immunologic recognition of non-self is the immune synapse, …
  preprints 2025 置信度 0.74
• Sculpting Quantum Landscapes: Fubini-Study Metric Conditioning for Geometry-Aware Learning in Parameterized Quantum Circuits
  preprints 2025 置信度 0.74
• MOFSimBench: evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling.
  Universal machine learning interatomic potentials (uMLIPs) have emerged as powerful tools for accelerating atomistic simulations, offering scalable and efficient modeling with accuracy close to quantum calculations. However, their reliability and effectiveness…
  pubmed Kraß H, Huang J, Moosavi SM 2026 置信度 0.82
• Quantum implementation of multi-pattern string matching for k-mer detection.
  The exponential growth of publicly available genomic data has created unprecedented opportunities for sequence-based discovery. Locating specific k-mers is fundamental to diverse applications, including metagenomic classification, pathogen and cancer detection…
  pubmed Papalitsas C, Mouratidis I, Patsakis M, Stogiannos E 等 2025 Dec 23 置信度 0.82
• Bifurcation analysis and phase portraits for chiral solitons with bohm potential in quantum hall effect.
  This paper presents a comprehensive bifurcation analysis and phase portrait investigation of chiral solitons governed by the chiral nonlinear Schr&#xf6;dinger equation with Bohm potential in the Quantum Hall Effect framework. The equation accounts for chiralit…
  pubmed Tang L, Yildirim Y, Arnous AH, Mahmood AS 等 2026 Jun 置信度 0.82
• Time-Efficient, Accurate, and Experimentally Grounded Optical Modeling of Multiscale-Textured Thin-Film Solar Cells.
  Accurate prediction of optical performance in solar cells with multiscale-textured interfaces is essential for optimizing light management in next-generation photovoltaics. For the first time, a systematic validation of two complementary modeling approaches is…
  pubmed Saitta F, Padmakumar G, Perez Rodriguez P, Procel Moya P 等 2026 Jan 置信度 0.82
• Variant-specific interaction of kinectin 1 with the multi-tRNA synthetase complex regulates ER sheet organization.
  Kinectin 1 (KTN1) is an integral endoplasmic reticulum (ER) sheet protein involved in ER organization and translation elongation. Alternative splicing introduces sequence diversity into the cytosolic region of KTN1; however, the functional significance of thes…
  pubmed Hosogane M, Siao SY, Hatano A, Huang X 等 2026 Jan 16 置信度 0.82
• Electronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine.
  Venlafaxine and its primary metabolite desvenlafaxine are antidepressants that block presynaptic reuptake of serotonin and norepinephrine in the brain. Electroanalytical and computational analyses were performed to evaluate the electrochemical characterization…
  pubmed Alves Pereira JK, de Sousa Pereira E, Gonçalves Dutra BJ, Lopes de Macêdo IY 等 2025 Dec 9 置信度 0.82
• Quantum Chemical Exploration of Fentanyl and Its Analogs: Conformational Landscapes and Energetics in Solution.
  Opioids are clinical drugs prescribed to manage moderate and severe pain; however, they have negative side effects such as bradycardia, constipation, and respiratory depression. Their addictive properties have led to a drug epidemic and major health crisis in …
  pubmed McKnight KA, Reed EL, Glick CS, Juechter LA 等 2025 Dec 9 置信度 0.82
• Hybrid quantum-classical deep learning framework for balanced multiclass diabetic retinopathy classification.
  Diabetic Retinopathy (DR) is a progressive eye disease and a leading cause of preventable blindness among diabetic patients. Early and accurate classification of its severity stages is crucial for effective treatment but remains challenging due to class imbala…
  pubmed Ara T, Mishra VP, Bali M, Yenkikar A 2025 Dec 置信度 0.82
• Path Integral-Free Energy Perturbation (PI-FEP) Simulations: Kinetic Isotope Effects of Proton/Deuteron Transfer Reactions in Aqueous Solution.
  We present a tutorial review of the theoretical background and a step-by-step computational procedure for determining kinetic isotope effects (KIE) of chemical reactions in aqueous solution. The method combines path integral and free energy perturbation (PI-FE…
  pubmed Gao J, Huang GS, Simon A, Caballero E 等 2025 Nov-Dec 置信度 0.82
• Influence of Halogen and Its Position on Crystal Packing: Proposals for Molecular-Level Crystallization Mechanisms of Isomeric Halogenated Benzoximes.
  A thorough understanding of the crystallization process is crucial for several fields that depend on meticulous control of the formation of crystalline solids. Therefore, the elucidation of crystallization mechanisms at the molecular level is fundamental to un…
  pubmed Teixeira Campos P, Burchardt Ferreira I, Cunha do Couto PH, Back DF 2025 Dec 30 置信度 0.82
• Spectroscopic Determination and Computational Characterization of the Charge Transfer Complex of Famotidine with Bromanil.
  Famotidine (FMD), a histamine H 2 -receptor antagonist, is commonly used in the management of gastroesophageal reflux disease and gastric ulcers. Despite several reported analytical approaches for its detection, charge-transfer complex (CTC) formation offers a…
  pubmed Aldosari AM, Radwan A, Mahrous G, Alghaith A 2025 Dec 30 置信度 0.82
• Experimental and Theoretical Study of Defect Evolution in InSb Epilayers under Gamma Irradiation: A Comparative Analysis of MOCVD vs MBE Growth Methods.
  The operational requirements of high-radiation and extraterrestrial environments highlight the need to evaluate narrow-bandgap semiconductors that remain unexplored under such conditions, among them Indium Antimonide (InSb). As a material system, InSb offers u…
  pubmed Marroquin JFR, Derc AC, Nascimento Lima E, de Oliveira ISS 等 2025 Dec 30 置信度 0.82
• Theoretical Predictions of Intrinsic Superconductivity in a Novel Two-Dimensional Cr(3)B(5) Material.
  The rapid development of electronic, energy, and quantum technologies has elevated the demand for high-performance superconducting materials, making the design of new 2D superconductors a key research hotspot. In this study, by means of structure prediction me…
  pubmed Wang J, Qu X 2025 Dec 30 置信度 0.82
• Proteoform medicine: characterizing and targeting protein forms in human disease.
  Proteoforms are the diverse molecular protein species produced from a single gene through genetic variation, alternative splicing and post-translational modifications. They are the crucial link between genotype and phenotype. There are estimated to be more tha…
  pubmed Korchak JA, Stephen Yi S, Kelleher NL, Sahni N 等 2026 Apr 置信度 0.82
• Establishing FDA-approved oncology drugs as GPR176 inhibitor through homology modelling, molecular docking, MMGBSA, DFT, and molecular dynamics simulation.
  The GPR176 protein is a cell membrane protein implicated in human diseases, especially cancers. Numerous studies have highlighted its overexpression, which is considered a major driver of tumorigenesis. Reducing its overexpression has been shown by many studie…
  pubmed Ishabiyi FO, Umar HI, Dutta T, Onyinye OC 等 2026 Jan 2 置信度 0.82
• Computational studies of target-specific radiopharmaceuticals for theranostics.
  Radiopharmaceuticals are key tools in nuclear medicine, enabling both diagnostic imaging and targeted therapy for conditions such as cancer and neurological disorders. The integration of computational techniques in the drug-discovery process, such as molecular…
  pubmed Gervasoni S, Guccione C, Malloci G 2026 Mar 置信度 0.82
• Theory of Magnetoroton Bands in Moiré Materials.
  The recent realization of Hofstadter spectra and fractional Chern insulators in moir&#xe9; materials has introduced a new ingredient, a periodic lattice potential, to the study of quantum Hall phases. While the fractionalized states in moir&#xe9; systems are e…
  pubmed Kousa BM, Morales-Durán N, Wolf TMR, Khalaf E 等 2025 Dec 12 置信度 0.82
• Non-Hermitian Quantum Mechanics Approach for Extracting and Emulating Continuum Physics Based on Bound-State-like Calculations.
  This Letter introduces a unified emulation framework for studying continuum physics in finite quantum systems. Using a reduced basis method, we construct powerful emulators for the inhomogeneous Schr&#xf6;dinger equation that operate in a combined parameter sp…
  pubmed Zhang X 2025 Dec 12 置信度 0.82
• Fractional Quantum Hall State at ν=1/2 with Energy Gap Up to 6 K and Possible Transition from the One- to Two-Component State.
  The fractional quantum Hall state (FQHS) observed in the lowest Landau level at filling factor &#x3bd;=1/2 in wide quantum wells has been enigmatic for decades because the two-dimensional electron system (2DES) has a bilayer charge distribution but with signif…
  pubmed Singh SK, Wang C, Gupta A, Baldwin KW 等 2025 Dec 12 置信度 0.82
• Exact Non-Markovian Master Equations: A Generalized Derivation for Gaussian Systems.
  We derive an exact master equation that captures the dynamics of a quadratic quantum system linearly coupled to a Gaussian environment of the same statistics: the Gaussian master equation (GME). Unlike previous approaches, our formulation applies universally t…
  pubmed D'Abbruzzo A, Giovannetti V, Cavina V 2025 Dec 12 置信度 0.82
• Nonstabilizerness Dynamics in Many-Body Localized Systems.
  Nonstabilizerness, also known as "magic," quantifies the deviation of quantum states from stabilizer states, capturing the complexity necessary for quantum computational advantage. In this Letter, we investigate the dynamics of nonstabilizerness in disordered …
  pubmed Falcão PRN, Sierant P, Zakrzewski J, Tirrito E 2025 Dec 12 置信度 0.82
• Bound States in the Continuum as Nodal Chain Points of Scattering Matrices.
  Bound states in the continuum (BICs), exotic resonances with infinite lifetimes embedded in radiation continua, have long been studied for their topological robustness. Meanwhile, nodal lines-degenerate momentum-space manifolds in photonic and electronic band …
  pubmed Liu W, Zeng YS, Zhao J, Yang C 等 2025 Dec 12 置信度 0.82
• Quantum and classical dynamics comparison: A way for selecting the vector potential across diverse frames.
  This study explores the quantum dynamics of a free electron subjected to an intense laser field, considering various gauges within and beyond the dipole approximation. The quantum path, as dictated by the Ehrenfest theorem, is systematically computed. Notably,…
  pubmed Pakpour M, Darooneh AH, Mahmoudi M 2025 Feb 28 置信度 0.82
• Toward the Observation of Dimagnesocene.
  We have examined the electronic structure of C 5 H 5 MgMgC 5 H 5 , or dimagnesocene, using high-level coupled-cluster techniques. This research is suitable in light of the remarkable synthesis of the valence-isoelectronic diberyllocene by Boronski, Crumpton, W…
  pubmed Briggs CG, Goodlett SM, Schaefer HF 3rd 2025 Dec 23 置信度 0.82
• RL-MSVP: Reinforcement Learning and Multi-scale Validation Pipeline Investigating Azole-Fused Pyrimidines as Potential PfDHODH Inhibitors.
  The rising incidence of antimalarial drug resistance necessitates the urgent development of novel therapeutic agents targeting Plasmodium falciparum ( Pf ). This work presents a thorough computational framework that combines reinforcement learning (RL) driven …
  pubmed Thomas TV, Thakur A, S AK, Mathew AT 等 2025 Dec 23 置信度 0.82
• Quantum annealing for inverse kinematics in robotics.
  We study a proof-of-concept workflow that reformulates planar inverse kinematics (IK) for robotic manipulators as a Quadratic Unconstrained Binary Optimization (QUBO) using a linear binary discretization of joint angles and one-hot (big-M) constraints, and the…
  pubmed Salloum H, Savin S, Kholodov Y, Ryzhakov G 等 2025 Dec 31 置信度 0.82
• Quantum advantage for learning shallow neural networks with natural data distributions.
  Without large quantum computers to empirically evaluate performance, theoretical frameworks such as the quantum statistical query (QSQ) are a primary tool to study quantum algorithms for learning classical functions and search for quantum advantage in machine …
  pubmed Lewis L, Gilboa D, McClean JR 2025 Dec 31 置信度 0.82
• A quieter state of charge and ultra-low-noise of the collective current in quasi-1D charge-density-wave nanowires.
  Electronic flicker noise limits phase stability in communication systems, reduces the sensitivity and selectivity of sensors, and degrades coherence in quantum devices. There is a strong need for unconventional materials and strategies for achieving ultra-low-…
  pubmed Ghosh S, Sesing N, Nataj ZE, Salguero T 等 2025 Dec 31 置信度 0.82
• Chirality-Induced Orbital-Angular-Momentum Selectivity in Electron Transmission and Scattering.
  Chirality-induced orbital-angular-momentum selectivity (CIOAMS) in electron transmission and scattering processes is investigated. Polarization of the OAM of an electron traversing chiral media is first studied via electronic wavepacket propagation using the t…
  pubmed Chen Y, Hod O, Gersten J, Nitzan A 2026 Jan 13 置信度 0.82
• Magnetic Skyrmion Neurons with Homeostasis for Spiking Neural Networks.
  Recent advancements in spiking neural networks (SNNs) have drawn inspiration from the human brain's distinctive capabilities, leading to significant impacts on various aspects of our lives and scientific endeavors. The development of hardware-based Spiking Neu…
  pubmed Yang S, Moon KW, Ju TS, Son JW 等 2026 Jan 13 置信度 0.82
• Acid Versus Amide-Facts and Fallacies: A Case Study in Glycomimetic Ligand Design.
  The replacement of ionizable functional groups that are predominantly charged at physiological pH with neutral bioisosteres is a common strategy in medicinal chemistry; however, its impact on binding affinity is often context-dependent. Here, we investigated a…
  pubmed Smieško M, Jakob RP, Mühlethaler T, Preston RC 等 2025 Dec 12 置信度 0.82
• Quantum Smell: Tunneling Mechanisms in Olfaction.
  The mechanism by which odorants are recognized by olfactory receptors remains primarily unresolved. While charge transport is believed to play a significant role, its precise nature is still unclear. Here, we present a novel perspective by exploring the interp…
  pubmed Szczȩśniak D, Drzazga-Szczȩśniak EA, Kaczmarek AZ, Kais S 2025 Dec 5 置信度 0.82
• Computational Study of Graphene Quantum Dots (GQDs) Functionalized with Thiol and Amino Groups for the Selective Detection of Heavy Metals in Wastewater.
  Given the growing interest in contaminant detection, research has addressed the functionalization behavior of graphene quantum dots (GQDs) with thiol (-SH) and amino (-NH 2 ) groups to optimize and improve the selective detection of heavy metals in wastewater.…
  pubmed Hernández-Fernández JA, Pérez JSG, Marquez E 2025 Dec 5 置信度 0.82
• 1-Azinyl-1'-Alkenylferrocenes with Anticholinesterase, Antioxidant, and Antiaggregating Activities as Multifunctional Agents for Potential Treatment of Alzheimer's Disease.
  Background/Objectives : This study focused on synthesizing novel alkenyl derivatives of azinylferrocenes and evaluating their potential as Alzheimer's disease (AD) therapeutics. Methods : 1-Azinyl-1'-acetylferrocenes were obtained by regioselective acetylation…
  pubmed Makhaeva GF, Utepova IA, Rudakova EV, Kovaleva NV 等 2025 Dec 5 置信度 0.82
• Synthesis of Novel Arylhydrazones Bearing 8-Trifluoromethyl Quinoline: Crystal Insights, Larvicidal Activity, ADMET Predictions, and Molecular Docking Studies.
  Background/Objectives : Vector-borne diseases like malaria remain a major global health concern, worsened by insecticide resistance in mosquito populations. Quinoline-based compounds have been extensively studied for their pharmacological effects, including an…
  pubmed Kotyan S, Chandana SN, Ganesha DP, Lakshminarayana BN 等 2025 Nov 26 置信度 0.82
• The Application of Nanomaterials in Breast Cancer.
  Breast cancer is one of the most prevalent malignant tumors worldwide, with the highest incidence and mortality among women. Early precise diagnosis and the development of efficient treatment regimens remain major clinical challenges. Harnessing the programmab…
  pubmed Guo K, Sun Y, Xiong H 2025 Dec 14 置信度 0.82
• High-Efficiency Fiber Edge Coupling for Silicon Nitride Integrated Photonics.
  Photonic integrated circuits play a crucial role in almost every aspect of modern life, such as data storage, telecommunications, medical diagnostics, green energy, autonomous driving, agriculture, and high-performance computing. To fully harness their benefit…
  pubmed Avdeev SS, Baburin AS, Sergeev EV, Kramarenko AB 等 2025 Dec 12 置信度 0.82
• The covalent docking software landscape: features and applications in drug design.
  Covalent small-molecule ligands have re-emerged as powerful tools in drug discovery, offering prolonged target engagement, enhanced potency, and the ability to modulate proteins once considered undruggable. However, the rational design and virtual screening (V…
  pubmed Singh N, Vayer P, Villoutreix BO 2025 Nov 1 置信度 0.82
• Topological exciton-polaritons with negative coupling.
  Coupling between quantum or classical degrees of freedom underpins a wide range of physical phenomena, from condensed matter systems to engineered photonic lattices. While positive coupling arising naturally from evanescent interactions has been extensively st…
  pubmed Yu Z, Jin F, Ren J, Mandal S 等 2025 Dec 30 置信度 0.82
• Collectively-Modified Intermolecular Electron Correlations: The Connection of Polaritonic Chemistry and Spin Glass Physics.
  Polaritonic chemistry has garnered increasing attention in recent years due to pioneering experimental results, which show that site- and bond-selective chemistry at room temperature is achievable through strong collective coupling to field fluctuations in opt…
  pubmed Sidler D, Ruggenthaler M, Rubio A 2026 Jan 14 置信度 0.82
• Reliable Redox-Potential Simulations of Proteins.
  The computation of protein redox potentials is crucial for understanding various biological processes but is challenging due to very large system sizes precluding full quantum mechanical (QM) treatment. Commonly applied hybrid quantum mechanical/molecular mech…
  pubmed Stier M, Kästner J 2026 Jan 13 置信度 0.82
• Machine-learned potentials for solvation modeling.
  Solvent environments play a central role in determining molecular structure, energetics, reactivity, and interfacial phenomena. However, modeling solvation from first principles remains difficult due to the complex interplay of interactions and unfavorable com…
  pubmed Banchode R, Das S, Raghunathan S, Ramakrishnan R 2025 Dec 30 置信度 0.82
• Halogenation and Degradation Mechanisms and Modification Strategy of the Polyamide Membrane Monomer during Chlorination: A Computational Study.
  Aromatic polyamide thin film composite membranes have been extensively utilized in water treatment and desalination. However, unintended degradation of these membranes occurs when free chlorine is added to control biofouling. In this study, halogenation and de…
  pubmed Zhang P, Liu YD, Zhong R 2026 Jan 15 置信度 0.82
• A hybrid quantum-classical convolutional neural network with a quantum attention mechanism for skin cancer.
  Skin cancer is the most common and fatal illness globally, and therefore, proper early detection is essential for successful treatment and enhanced patient outcomes. Classic deep learning models, especially Convolutional Neural Networks (CNNs), have greatly su…
  pubmed Pandey P, Mandal S 2025 Dec 29 置信度 0.82
• Graphitic Carbon Nitride-Decorated Cobalt Diselenide Composites for Highly Efficient Hydrogen Evolution Reaction.
  Transition-metal dichalcogenides have emerged as promising non-noble-metal electrocatalysts for efficient hydrogen production through the hydrogen evolution reaction (HER). In this work, we fabricated the graphitic carbon nitride-decorated cobalt diselenide (g…
  pubmed Ahmed ATA, Sekar S, Sadhasivam S, Murugan B 等 2025 Dec 18 置信度 0.82
• Meta(QM): Exploring the Role of QM Calculations in Drug Metabolism Prediction.
  Understanding and predicting the metabolic fate of xenobiotics is essential in early drug discovery stages, as poor ADMET properties are a leading cause of new drug candidates' failure. In silico metabolism modeling offers a way to design safer and more effect…
  pubmed Macorano A, Vittorio S, Mazzolari A, Pedretti A 等 2025 Dec 16 置信度 0.82
• Germanium in Carbon Fullerenes: Quantum-Chemical Insights into Substitution, Adsorption, and Encapsulation Phenomena.
  Germanium (Ge) incorporation profoundly modifies the structural and electronic characteristics of carbon fullerenes, giving rise to a diverse landscape of substitutional, exohedral, and endohedral Ge-fullerene architectures. Although experimental studies demon…
  pubmed Zielińska-Pisklak M, Jakubiec A, Szeleszczuk Ł, Gackowski M 2025 Dec 15 置信度 0.82
• Modified EfficientNet-B0 Architecture Optimized with Quantum-Behaved Algorithm for Skin Cancer Lesion Assessment.
  Background/Objectives : Skin cancer is one of the most common diseases in the world, whose early and accurate detection can have a survival rate more than 90% while the chance of mortality is almost 80% in case of late diagnostics. Methods : A modified Efficie…
  pubmed Altaf AR, Altaf A, Rehman FU 2025 Dec 18 置信度 0.82
• CalVSP: a program for analyzing the molecular surface areas, volumes, and polar surface areas.
  The molecular volume, surface area, and polar molecular surface area are important descriptors for characterizing and predicting the molecular properties of lead compounds. Existing computational tools for calculating the above parameters often have complex wo…
  pubmed Li Y, Yang D, Shi Q, Zhang W 等 2025 Dec 29 置信度 0.82
• Functional near-infrared spectroscopy for the detection of fear using parameterized quantum circuits.
  Excessive fear in response to certain stimuli may be a key indicator of anxiety disorders. Its detection makes it valuable for the diagnosis and treatment of such pathologies. Quantum computing has shown promising results in processing different types of brain…
  pubmed Gómez-Sirvent JL, Fernández-Caballero A, Novais P 2025 Dec 29 置信度 0.82
• Bidirectional multi-nodes quantum teleportation using discrete-time quantum walk.
  We suggest a new technique for bidirectional quantum teleportation (BQT) that combines coherent-state encoding with discrete-time quantum walks to allow two users to communicate quantum information simultaneously. Our method enables Alice and Bob to simultaneo…
  pubmed Ikken N, Kumar P, Slaoui A, Kar B 等 2025 Dec 29 置信度 0.82
• Computational characterization and machine learning analysis of quantum optimized marine fungal metabolites targeting PD-L1 in cancer immunotherapy.
  Cancer immune evasion is predominantly mediated through immune checkpoint pathways, such as the PD-1/PD-L1 axis. In this mechanism, PD-L1, which is often overexpressed on tumor cells, binds to PD-1 receptors on T cells, resulting in the inhibition of T cell ac…
  pubmed Bhardwaj R, Jawaid T, Ahmed S, Foudah AI 等 2025 Dec 29 置信度 0.82
• AI-driven molecular modeling and design: from property prediction to drug generation.
  Integrating the techniques of deep learning, particularly graph neural network models, has made a significant advancement in drug discovery by facilitating effective exploration of chemical spaces and precise prediction of molecular properties. This paper pres…
  pubmed Abbassi O, Ziti S, Kharmoum N 2025 Dec 29 置信度 0.82
• Analytic polarizability and vibrational Raman spectra from constrained nuclear-electronic orbital density functional theory.
  Accurate and efficient simulation of vibrational Raman spectra for systems with strong anharmonicity and nuclear quantum effects remains challenging. Herein, we apply the recently developed constrained nuclear-electronic orbital (CNEO) framework to simulate Ra…
  pubmed Chen H, Zhang Y, Wang Y, Xuan K 等 2025 Dec 28 置信度 0.82
• Quantum simulation of electron energy loss spectroscopy for battery materials.
  The dynamic structure factor (DSF) is a central quantity for interpreting a vast array of inelastic scattering experiments in chemistry and materials science, but its accurate simulation poses a considerable challenge for classical computational methods. In th…
  pubmed Kunitsa A, Dhawan D, Fomichev S, Arrazola JM 等 2025 Dec 28 置信度 0.82
• Synergistic Integration of Quantum Materials with Smart Electrolytes for Next-Generation Multifunctional Supercapacitors: Advances, Challenges, and Future Prospects.
  Rapid advancements in artificial intelligence and growing global demand for sustainable energy solutions have accelerated the integration of intelligent functionalities into electrochemical energy storage devices, notably supercapacitors (SCs). Quantum materia…
  pubmed Jebin P, Khan MR, Shah SS, Debnath N 等 2026 Feb 置信度 0.82
• Universal Conductance Fluctuations in Quantum Anomalous Hall Insulators.
  Universal conductance fluctuations (UCF) are a distinctive mesoscopic transport phenomenon that arises in disordered systems when the sample size approaches the phase coherence length of the system. As a hallmark of phase coherent transport, UCF shapes the low…
  pubmed Deng P, Zhang P, Qiu G, Yang TH 等 2025 Dec 28 置信度 0.82
• Boosting Crystal Growth and Radioluminescence in Hybrid Cu(I) Halide Scintillators via Additive-Strengthened Ionic and Electron-Phonon Interactions.
  We herein address two fundamental challenges in rod-like ionic hybrid copper(I) halide scintillators-insufficient metal-to-ligand charge transfer leading to low radioluminescence efficiency, and anisotropic crystal growth that restricts the fabrication of larg…
  pubmed Dong W, Zhang L, Kong G, Zhang S 等 2026 Feb 9 置信度 0.82
• Anomalous Scaling Enables Lower-Threshold and Ultrafast Switchable Nanolasing in a Phase-Pure Quasi-2D Perovskite Cavity.
  Semiconductor micro/nanolasers have been investigated for several decades and hold great potential in bioimaging, high-density storage, and optical communications. Nevertheless, their performance typically declines as the laser cavity size decreases due to red…
  pubmed Du W, Gong Y, Wang A, Zhang Y 等 2026 Jan 13 置信度 0.82
• Enhanced EAADE: a quantum-resilient and privacy-preserving authentication protocol for secure data exchange in vehicular social networks.
  The rapid growth of vehicular social networks (VSNs) within the social internet of vehicles (SIoV) ecosystem has introduced critical demands for secure, privacy-preserving, and quantum-resilient data exchange mechanisms. Existing authentication protocols often…
  pubmed Alrashdi R, Altmemi JMH, Al-Shareeda MA, Al-Hchaimi AAJ 等 2025 Dec 28 置信度 0.82