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.
Canonical reference
Bottom-Up Coarse-Graining: Principles and Perspectives.Journal of Chemical Theory and Computation2022,18, 5759–5791
Canonical reference. 91% of citing Pith papers cite this work as background.
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Pith papers citing it
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91% of classified citations
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citation-polarity summary
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physics.chem-ph 9 cond-mat.mtrl-sci 7 cs.LG 6 physics.optics 6 cond-mat.mes-hall 5 quant-ph 4 cond-mat.soft 2 cs.AI 2 cs.CV 2 math.NA 2roles
background 23representative citing papers
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.
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.
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.
ARPES on NiPS3 reveals a many-body feature at the valence band edge matching mixed d7 and d8L multiplet states from NiS6 cluster diagonalization, indicating local Ni-S physics beyond mean-field theory.
DMET combined with SQD on IBM Eagle hardware achieves chemical accuracy for ground-state energies of low-symmetry ligand-like molecules.
citing papers explorer
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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.
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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.
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HF Etching and Silanization: Evidence for the Role of Surface Hydroxyl Groups in Silicon Nitride Resonator Loss
Surface modification experiments on SiNx resonators indicate that hydroxyl groups contribute to mechanical dissipation and that silanization can reduce it.
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Deciphering Noise in tip--sample Interactions: Insights into Nanoscale Dynamics
Tip-sample interaction noise in ambient DAFM arises from stochastic nanoscopic liquid neck formation and rupture, providing chemical contrast complementary to KPFM.
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Magnetic domains reconfiguration on the Fe3O4(110) surface across the Verwey transition by Spin-Polarized Low-Energy Electron Microscopy
SPLEEM imaging shows magnetic domains on Fe3O4(110) reconfigure from <111> easy axes at room temperature to in-plane [100] and [001] directions below the Verwey transition, with no out-of-plane component detected.
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A critical assessment of bonding descriptors for predicting materials properties
Quantum-chemical bonding descriptors improve machine learning predictions of materials properties and enable symbolic regression to recover intuitive expressions for force constants and thermal conductivity.