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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physics.chem-ph 13 cond-mat.mtrl-sci 9 cond-mat.mes-hall 7 cs.LG 7 physics.optics 6 quant-ph 4 cond-mat.soft 2 cs.AI 2 cs.CV 2 math.NA 2roles
background 23representative citing papers
An adaptive fine-tuning workflow for foundation-model MLIPs enables efficient CSP in the CaFeNi ternary, reproducing the low-pressure hull and predicting a new phase Ca6FeNi stable above 100 GPa.
LADeQ is an LLM-driven workflow that autonomously discovers and implements approximation algorithms for CCSD and CISD calculations, delivering speedups while respecting user-specified error tolerances.
GLENS uses diffusion models on solver iterates to generate high-quality and diverse initial guesses for multimodal non-convex optimization, leading to faster solver convergence.
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.
A nanophotonic-enhanced SHG platform with a new overlap-integral formalism enables quantitative probing of light-driven interfacial dynamics, showing electrolyte-dependent spectral shifts and intensity-dependent susceptibility changes at silicon-oxide-electrolyte interfaces.
VQE-PDFT hybrid framework computes electron transfer in ErCRY4 cryptochrome protein with rates aligning to experiments using quantum circuits and QM/MM modeling.
SynLaD uses a latent diffusion transformer with dual decoders to generate 3D molecules and their synthesis pathways conditioned on pharmacophore profiles, outperforming baselines on analogue generation tasks.
Ultrafast spectroscopy and modeling show conical intersections driven by vibronic modes enable rapid 4T2 to 2E intersystem crossing in Cr(acac)3 despite weak spin-orbit coupling.
Develops and implements a unified collinear/non-collinear formalism in four-component Dirac-Kohn-Sham theory with G-spinors, benchmarked on open-shell hydrides and showing improved H2 dissociation behavior.
Microwave resonator and DC transport measurements identify qualitative signatures of multilevel π-junctions in gate voltage and inductive/dissipative response in a Ge/SiGe quantum dot.
MoOCl2 shows intrinsic plasmon-polariton canalization at the low-loss Drude crossing point, remaining directional over a broad window and tunable by thickness into the 4.5-6 μm range.
Autoregressive LSTM and Transformer models achieve 98% top-1 accuracy predicting next eluting m/z bin from prior sequence features in lipidomics data across cohorts.
A graph-based technique splits ambiguous instances into multiple points in DR projections to reduce partial neighborhood embedding and reveal hidden memberships.
Drift-React produces full minimum energy pathways for reactions in a single step via SE(3) drifting fields, matching TS accuracy of iterative models with orders-of-magnitude speedup on Transition1x and Halo8 datasets.
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.
Benchmark across 78 endpoint-split entries finds classical ML winning 47.4% of best performances over pretrained models, GNNs, and LLMs, with performance depending on model-task-split fit rather than scale.
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.
citing papers explorer
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LLM-Guided Test-Time Discovery of Quantum-Chemical Approximation Algorithms
LADeQ is an LLM-driven workflow that autonomously discovers and implements approximation algorithms for CCSD and CISD calculations, delivering speedups while respecting user-specified error tolerances.
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Revealing Light-Driven Dynamics at Nanostructured Solid-Liquid Interfaces with In-Situ SHG
A nanophotonic-enhanced SHG platform with a new overlap-integral formalism enables quantitative probing of light-driven interfacial dynamics, showing electrolyte-dependent spectral shifts and intensity-dependent susceptibility changes at silicon-oxide-electrolyte interfaces.
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Conical Intersections Enable Ultrafast Molecular Spin Control in a Chromium Complex
Ultrafast spectroscopy and modeling show conical intersections driven by vibronic modes enable rapid 4T2 to 2E intersystem crossing in Cr(acac)3 despite weak spin-orbit coupling.
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A unified formalism for collinear and non-collinear approaches in the four-component Dirac-Kohn-Sham theory based on G-spinors
Develops and implements a unified collinear/non-collinear formalism in four-component Dirac-Kohn-Sham theory with G-spinors, benchmarked on open-shell hydrides and showing improved H2 dissociation behavior.
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Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields
Drift-React produces full minimum energy pathways for reactions in a single step via SE(3) drifting fields, matching TS accuracy of iterative models with orders-of-magnitude speedup on Transition1x and Halo8 datasets.
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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.
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Persistent singlet electronic character in the multiexcitonic triplet-pair state of strongly coupled pentacene singlet fission dimers
Polarization-controlled spectroscopy on conformationally flexible pentacene dimers shows persistent singlet-triplet mixing in the bound (TT1)1 state across bridging motifs, with decorrelation outcompeted by decay.
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THEMol dataset: Torsion, Hessian, and Energy of Molecules
THEMol is a new large dataset of torsion, Hessian, energy, and multipole data from DFT for closed-shell organic molecules, organized into five subsets for use in molecular potential development.
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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.
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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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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.
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Accurate starting points for one-shot $G_0W_0$ and Bethe-Salpeter Equation calculations via effective tuning of range-separated hybrid functionals
Effective tuning of range-separated hybrid functionals supplies accurate starting orbitals for one-shot G0W0 and BSE calculations that match reference ionization potentials and neutral excitation energies across molecules and clusters.
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A differential derivation of the Obara-Saika relation for Gaussian electron repulsion integrals
A derivation of the Obara-Saika vertical recurrence for Gaussian ERIs is obtained solely from differential relations among basis functions, producing a hierarchical organization of the recursion.