A PVW-based framework predicts viscoelastic crack delay times and crack evolution under arbitrary loads while introducing a path-independent J-integral that yields a generalized Griffith criterion for delayed fracture.
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26 Pith papers cite this work. Polarity classification is still indexing.
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physics.chem-ph 4 cond-mat.mes-hall 3 cond-mat.mtrl-sci 3 physics.optics 3 cond-mat.soft 2 cs.CV 2 cond-mat.supr-con 1 cs.AI 1 cs.LG 1 math.NA 1years
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Nanopillar geometry activates otherwise suppressed optical transitions in SiC divacancy and NV centers by transforming the excitation polarization inside the sub-wavelength structure.
Electrochemical oxidation strips Pb from Au2PbP2 to produce the polar noncentrosymmetric superconductor Au2Pb0.914P2 with Tc=1.52 K via Jahn-Teller-driven structural rearrangement.
3D Monte Carlo photon transport in spinodal aerogels shows the solid phase receives 50-70% more light than volume averages at high porosities due to channelling, producing a 34% shift in kinetic descriptors compared to diffusion approximations.
Sparse sampling of reflectance with five strategically chosen near-IR bandpass filters combined with a multivariate Gaussian model enables non-destructive thickness mapping of 3R-MoS2 on PDMS up to 691 nm with average 8.3 nm 95% CI width.
CASSCF-NEVPT2 calculations map the excited-state fine structure, pseudo-Jahn-Teller distortion, singlet-triplet crossings, and pressure dependence of the V_B^- center in hBN.
Oligothiophene-filled BNNTs form weakly emissive, length-dependent heterogeneous ensembles without J-aggregate radiative enhancement, while Nile Red shows dielectric tuning of its charge-transfer state.
DenSNet learns the Hohenberg-Kohn map to electron density with equivariant networks and delta-learning, then maps density to energy, producing stable MD trajectories whose infrared spectra match experiment and DFT on ethanol, ethanethiol, resorcinol, and polythiophene oligomers.
In polydisperse colloidal rod suspensions the average orientation relaxation time after flow cessation decreases with increasing pre-shear rate as the dominant rod subpopulation shifts from long to short rods.
A new asymptotically gauge-invariant HHO discretization for magnetic Schrödinger equations on polyhedral meshes achieves optimal convergence and stable ground states.
Q-SFD, a QUBO formulation for simultaneous fragment docking with an added inter-fragment distance term, approximately doubles top-1 recovery of reconstruction-feasible pose pairs and places at least one feasible pair in the top-5 for over 90% of benchmark cases without losing pose accuracy.
Hybrid semiconductor-dielectric microresonator with quantum dot delivers 11% end-to-end efficiency for polarized telecom C-band single photons.
Short-range order in GeSn alloys directly influences bandgap and can be tuned by annealing, as measured by a new ML-enabled EXAFS analysis linked to photoluminescence data.
Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.
Fine-tuned MACE MLIPs achieve lower mean absolute errors on catalytic reaction energies and barriers than from-scratch models, with a large fine-tuned model performing best on both metallic and oxide systems including out-of-distribution cases.
MicroDiffuse3D is a foundation model that restores 3D microscopy images under sparse super-resolution, joint degradation, and low-SNR denoising, reporting 10.58% segmentation and 15.59% line-profile gains over baselines.
Implements TDDFT-ris with density fitting and approximate Z-vector for fast excited-state gradients and nonadiabatic couplings in FSSH dynamics, claiming negligible errors and high efficiency for medium-sized systems.
OptimusKG is a labeled property graph unifying biomedical knowledge from structured sources into 190,531 nodes of 10 types and 21.8 million edges of 26 types, with 70% of sampled edges supported by literature evidence via PaperQA3 validation.
Approximate analytical solutions for 1D topologically trivial magnetic solitons in nanowires are presented with numerical validation, nonlinear interface behavior, pulse-based generation, and application to controlled domain wall driving.
Electron dynamics in the aromatic pi cloud quench and amplify specific vibrational signals from a single water molecule bound to pyrene anion.
Rotation of conducting and dielectric spheres in a uniform electrostatic field creates a braking torque from the tilted induced dipole, with integrable equations of motion solved explicitly in examples.
Large benchmark shows classical ML and GNNs outperform pretrained large models on most of 22 drug-discovery endpoints under strict cross-validation.
A synthesis of van der Waals Josephson junction research showing how 2D material diversity and symmetry control open routes to novel quantum devices and sensors.
MolSeek-OCR reaches exact SMILES matching accuracy comparable to leading image-to-sequence OCSR models after two-stage fine-tuning on PubChem renderings and USPTO-MOL patent images, but remains below image-to-graph state-of-the-art.
citing papers explorer
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Theory of fracture initiation and propagation in viscoelastic media
A PVW-based framework predicts viscoelastic crack delay times and crack evolution under arbitrary loads while introducing a path-independent J-integral that yields a generalized Griffith criterion for delayed fracture.
-
Seeing the forbidden: overcoming optical selection rules through nanophotonic integration
Nanopillar geometry activates otherwise suppressed optical transitions in SiC divacancy and NV centers by transforming the excitation polarization inside the sub-wavelength structure.
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Stripping Symmetry: Electrochemical Oxidation to a Superconducting Polar Metal in Au2Pb0.914P2
Electrochemical oxidation strips Pb from Au2PbP2 to produce the polar noncentrosymmetric superconductor Au2Pb0.914P2 with Tc=1.52 K via Jahn-Teller-driven structural rearrangement.
-
Three-dimensional photon transport in spinodal photocatalytic aerogels: how bicontinuous morphology controls kinetic rate constants
3D Monte Carlo photon transport in spinodal aerogels shows the solid phase receives 50-70% more light than volume averages at high porosities due to channelling, producing a 34% shift in kinetic descriptors compared to diffusion approximations.
-
Sparse Spectral Imaging for Thickness Mapping of 3R-MoS$_2$ on PDMS
Sparse sampling of reflectance with five strategically chosen near-IR bandpass filters combined with a multivariate Gaussian model enables non-destructive thickness mapping of 3R-MoS2 on PDMS up to 691 nm with average 8.3 nm 95% CI width.
-
An extended ab initio theory of the V$_{\text{B}}^-$ center in hBN: excited states, Jahn-Teller distortion, and pressure dependence
CASSCF-NEVPT2 calculations map the excited-state fine structure, pseudo-Jahn-Teller distortion, singlet-triplet crossings, and pressure dependence of the V_B^- center in hBN.
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Liquid-phase encapsulation of $\pi$-conjugated dyes in boron nitride nanotubes: Ensemble and single-nanotube optical characterization
Oligothiophene-filled BNNTs form weakly emissive, length-dependent heterogeneous ensembles without J-aggregate radiative enhancement, while Nile Red shows dielectric tuning of its charge-transfer state.
-
Enhancing molecular dynamics with equivariant machine-learned densities
DenSNet learns the Hohenberg-Kohn map to electron density with equivariant networks and delta-learning, then maps density to energy, producing stable MD trajectories whose infrared spectra match experiment and DFT on ethanol, ethanethiol, resorcinol, and polythiophene oligomers.
-
Flow-history-dependent orientational relaxation in dilute polydisperse colloidal rod suspensions
In polydisperse colloidal rod suspensions the average orientation relaxation time after flow cessation decreases with increasing pre-shear rate as the dominant rod subpopulation shifts from long to short rods.
-
Asymptotic gauge-invariant Hybrid High-Order method for magnetic Schr\"odinger equations
A new asymptotically gauge-invariant HHO discretization for magnetic Schrödinger equations on polyhedral meshes achieves optimal convergence and stable ground states.
-
Simultaneous Fragment Docking for Geometrically Linkable Pose Pairs
Q-SFD, a QUBO formulation for simultaneous fragment docking with an added inter-fragment distance term, approximately doubles top-1 recovery of reconstruction-feasible pose pairs and places at least one feasible pair in the top-5 for over 90% of benchmark cases without losing pose accuracy.
-
Telecom C-band single-photon sources with a semiconductor-dielectric microresonator
Hybrid semiconductor-dielectric microresonator with quantum dot delivers 11% end-to-end efficiency for polarized telecom C-band single photons.
-
Shining light on short-range atomic ordering in semiconductors alloys
Short-range order in GeSn alloys directly influences bandgap and can be tuned by annealing, as measured by a new ML-enabled EXAFS analysis linked to photoluminescence data.
-
Development and large-scale benchmarks of a protein--ligand absolute binding free energy toolkit
Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.
-
Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
Fine-tuned MACE MLIPs achieve lower mean absolute errors on catalytic reaction energies and barriers than from-scratch models, with a large fine-tuned model performing best on both metallic and oxide systems including out-of-distribution cases.
-
MicroDiffuse3D: A Foundation Model for 3D Microscopy Imaging Restoration
MicroDiffuse3D is a foundation model that restores 3D microscopy images under sparse super-resolution, joint degradation, and low-SNR denoising, reporting 10.58% segmentation and 15.59% line-profile gains over baselines.
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TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
Implements TDDFT-ris with density fitting and approximate Z-vector for fast excited-state gradients and nonadiabatic couplings in FSSH dynamics, claiming negligible errors and high efficiency for medium-sized systems.
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OptimusKG: Unifying biomedical knowledge in a modern multimodal graph
OptimusKG is a labeled property graph unifying biomedical knowledge from structured sources into 190,531 nodes of 10 types and 21.8 million edges of 26 types, with 70% of sampled edges supported by literature evidence via PaperQA3 validation.
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Propagation, generation, and utilization of topologically trivial magnetic solitons in magnetic nanowires
Approximate analytical solutions for 1D topologically trivial magnetic solitons in nanowires are presented with numerical validation, nonlinear interface behavior, pulse-based generation, and application to controlled domain wall driving.
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Electron dynamics mediate the water-carbon {\pi} bond
Electron dynamics in the aromatic pi cloud quench and amplify specific vibrational signals from a single water molecule bound to pyrene anion.
-
Free rotation of conducting and dielectric spheres in a uniform electrostatic field
Rotation of conducting and dielectric spheres in a uniform electrostatic field creates a braking torque from the tilted induced dipole, with integrable equations of motion solved explicitly in examples.
-
Do Larger Models Really Win in Drug Discovery? A Benchmark Assessment of Model Scaling in AI-Driven Molecular Property and Activity Prediction
Large benchmark shows classical ML and GNNs outperform pretrained large models on most of 22 drug-discovery endpoints under strict cross-validation.
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New frontiers in quantum science and technology using van der Waals Josephson junctions
A synthesis of van der Waals Josephson junction research showing how 2D material diversity and symmetry control open routes to novel quantum devices and sensors.
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Fine-tuning DeepSeek-OCR-2 for Molecular Structure Recognition
MolSeek-OCR reaches exact SMILES matching accuracy comparable to leading image-to-sequence OCSR models after two-stage fine-tuning on PubChem renderings and USPTO-MOL patent images, but remains below image-to-graph state-of-the-art.
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Model-free interpretation of X-ray Thomson scattering measurements
The paper reviews the use of the imaginary-time correlation function to extract temperature, normalization, and Rayleigh weight from XRTS spectra without model dependence.
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Directed droplet motion -- Its versatile nature and anticipated applications
Directed droplet motion via surface property gradients provides a versatile approach for fluid transport in applications like digital microfluidics and bio-diagnostics.