141 papers
This paper introduces RESOLUTE, a novel Ramsey correlation spectroscopy protocol utilizing phase cycling and population imbalance storage that extends effective coherence time beyond the standard limit, enabling the detection of low-frequency signals such as C nuclear spin precession in regimes previously inaccessible to single quantum sensors.
This paper introduces a nonequilibrium instanton framework to demonstrate that path entropy, rather than thermodynamics, governs the stability of metastable spatial patterns in stochastic reaction-diffusion systems by modulating transition rates between competing phases.
This study resolves the long-standing puzzle of ice's slipperiness by demonstrating that while nanoscale simulations alone fail to predict the correct friction behavior, incorporating frictional heating—which raises contact temperatures to the melting point even at modest speeds—accurately reproduces experimental data and confirms the 1939 hypothesis by Bowden and Hughes that frictional heating is the primary driver of ice's low friction.
This paper presents two novel microfluidic platforms—one utilizing pillar arrays and the other employing a custom Pt-coated PMMA photomask—for the in situ micropatterning of PEGDA-PEG hydrogels to enable precise control and tracking of molecular diffusion for diverse applications ranging from biosensing to drug delivery.
The paper introduces Matlantis-PFP v8, a universal machine learning interatomic potential trained on the more accurate r2SCAN functional rather than PBE, which achieves systematically improved agreement with experimental data and high-accuracy references across diverse chemical domains without requiring domain-specific fine-tuning.
This paper introduces a reproducible hybrid quantum-classical framework that combines Gaussian kernel-based quantum-inspired feature mapping with normalized structural descriptors in a Deep Quantum Neural Network to achieve superior cross-context generalization and robustness in predicting residue-level pKa values compared to classical models.
This study demonstrates that proximity to a silver surface significantly and robustly enhances exciton transport in magic-angle-oriented molecular aggregates by leveraging near-field coupling mediated by radiative scattering, thereby overcoming the inherent suppression caused by negligible dipole-dipole interactions.
This paper theoretically demonstrates that a newly proposed complex-valued parameter effectively describes the strong scattering angle dependence of Fano resonance profiles in cold atomic collisions, revealing its high sensitivity to inter-atomic interaction potentials and its utility for studying these potentials.
This study demonstrates that using variational quantum Monte Carlo with neural-network trial wavefunctions to explicitly treat muons as quantum particles significantly improves the accuracy of predicted muon hyperfine constants compared to standard density functional theory methods that treat muons as fixed classical particles.
This study investigates the scattering of hydrogen isotopes on a W(110) surface by comparing classical and quantum dynamics, revealing that quantum effects significantly enhance backscattering and produce resonance structures in absorption probabilities, particularly at low energies and for lighter isotopes.
This paper benchmarks mixed quantum-classical dynamics methods, specifically Ehrenfest and Fewest-Switches Surface Hopping with decoherence corrections, against exact quantum simulations to demonstrate their reliability and computational efficiency for studying nonadiabatic photochemistry in collective electronic strong coupling regimes.
This paper introduces the Angular Localization Function (ALF), a practical tool derived from Molecular Density Functional Theory that quantifies local solvent angular order and entropy, thereby providing a complementary and visualizable measure of orientational distribution for diverse solutes and surfaces in water.
This paper establishes that projection-based DMRG-in-DFT embedding is inherently nonvariational and fundamentally limited by nonadditive exchange-correlation errors at the subsystem-environment interface, which cannot be resolved even by employing exact functionals or pair-density approaches.
This paper demonstrates that a particle-guided diffusion model trained on advection-reaction-diffusion solutions can effectively generate physically consistent concentration fields and accurately predict outlet concentrations for gas-phase chemical reactions, even under unseen parameter conditions.
This paper demonstrates that viscosity serves as a reliable indicator for determining the extent of complex formation in concentrated electrolyte solutions, using comparative simulations and experiments on FeCl and MgCl to show that higher viscosity correlates with greater speciation, a finding validated by recent X-ray and neutron scattering data.
This paper reports the first dipolar carbene-metal-amide material exhibiting enhanced two-photon absorption with a cross-section of 105 GM and efficient thermally activated delayed fluorescence, demonstrating excellent photostability and third-order nonlinear optical properties for advanced photonic applications.
The paper introduces Projected Hessian Learning (PHL), a scalable framework that enables efficient, curvature-informed training of machine-learning interatomic potentials by utilizing stochastic Hessian-vector products instead of explicit Hessian matrices, thereby achieving full-second-order accuracy with significantly reduced computational cost and memory requirements.
LatentChem introduces a latent reasoning interface that decouples chemical computation from textual generation, enabling models to perform multi-step reasoning in continuous latent space which spontaneously emerges as a more efficient and accurate alternative to explicit Chain-of-Thought, achieving a 59.88% win rate and 10.84 speedup over baselines.
This paper introduces a unified variational framework that extends Configuration Interaction Singles (CIS) through orbital optimization, linear-response corrections, and spin-projection techniques to systematically improve the description of both ground and excited states, particularly in strongly correlated systems and bond dissociation scenarios.
This paper investigates the significant coupling between subvalence correlation and higher-order post-CCSD(T) effects on the total atomization energies of first- and second-row molecules, leading to a proposed "W5 theory" protocol that yields revised, highly accurate thermochemical values consistent with Active Thermochemical Tables (ATcT).