Learning the Kohn-Sham map with neural operators for quasi-linear scaling density functional theoryKohn--Sham density functional theory (DFT) underpins electronic-structure simulations, but repeated orbital diagonalizations lead to cubic scaling, restricting quantum calculations to modest scales…Danish Khan, Maurice D. Hanisch, Nikolai Argatoff et al.·Aug 24, 2026SaveLearn
Differential Learning for Robust Prediction of Thermal Stability with Application to Energetic MaterialsPredicting thermal stability during handling and storage is essential for the design of safe and reliable energetic materials. However, experimental measurements vary significantly across…Megan C. Davis, R. Seaton Ullberg, Jeremy N. Schroeder et al.·Aug 24, 2026SaveLearn
Wide-Field Opto-Iontronic iSCAT Mapping of Interfacial Charging and Electrical ConnectivitySpatial variations in electrical connectivity and interfacial ion accumulation can strongly influence electrochemical performance, yet these properties are difficult to visualize directly with…Zhu Zhang, Sanli Faez·Aug 24, 2026SaveLearn
Environmental Control Extends Beyond Quantum Dephasing in Exciton Energy TransferExcitation-energy transfer underpins the conversion of light into usable energy in photosynthetic organisms and serves as a paradigm for evolutionary optimized transport in open quantum systems.…Junhua Zhou, Tianrui Chen, Dehao Yuan et al.·Aug 24, 2026SaveLearn
Tracking molecular hydrogen formation from ionized water in real timeRemoving an electron from a water molecule can drive its two hydrogen atoms to pair up and depart as molecular hydrogen. However, even for this elementary reaction, the route from start to finish has…Chuan Cheng, Chi-Hong Yuen, Eleanor Weckwerth et al.·Aug 24, 2026SaveLearn
Real-Time Density--Source Mapping for Open Electron--Photon SystemsReal-time quantum-electrodynamical density-functional theory (QEDFT) for an open device requires local electron and field histories to determine their sources. For occupation-dependent interactions…Xiaoyu Zhang·Aug 24, 2026SaveLearn
Generalizing Abell-Tersoff bond-order potential with explicit high-order many-body correlations for robust extrapolation of potential energy surfacesMachine-learning interatomic potentials enable accurate and efficient atomistic simulations, yet their reliability for out-of-distribution configurations far beyond the training domain remains a…Ikuma Kohata·Aug 24, 2026SaveLearn
Importance-Reweighted Fock-Space Variational Monte CarloFock-space variational Monte Carlo (FS-VMC) evaluates variational quantities by sampling discrete many-body configurations. In molecular applications, concentrated Born distributions can hinder…Zheng Che·Aug 24, 2026SaveLearn
Binding Affinity between Polymer Dots (Pdots) and Ovalbumin Protein at Varying pHDetermining the binding mechanisms between polymer dots and proteins is important for developing novel nanotechnologies for biomedicine and bioimaging. In this work, we use all-atom molecular…Xingfei Wei, Wandi Xu, Kushani Mendis et al.·Aug 24, 2026SaveLearn
Polymer-Linked Nanoparticle Networks Running on Heat Can Act as Computing DevicesDeveloping physical neural network (PNN) hardwares is important to next generation artificial intelligence systems. Phononic devices-using heat current to encode and process information-is one of the…Xingfei Wei, Manuel Palma Banos, Rigoberto Hernandez·Aug 24, 2026SaveLearn
General Symmetry-Based Potential Energy Surface Grid Reduction in Normal CoordinatesThe construction of a grid-based potential energy surface (PES) can be prohibitively expensive as the number of grid points grows exponentially with molecular size. Molecular symmetry can reduce this…Can Liao, Markus Reiher·Aug 23, 2026SaveLearn
From Steady-State to Ultrafast: Resonance Raman Approaches for Biological SamplesVibrational spectroscopy reports on molecular structure with chemical-bond specificity, but in biological systems the vibrational signals of a target chromophore are typically buried under…Juan J. Romero, Bruno Robert, Manuel J. Llansola-Portoles·Aug 23, 2026SaveLearn
Geometry-Dependent Nonlocal Valence Screening Following Core Ionization of the Water DimerCore ionization is spatially localized, but the correlated valence response that screens the resulting hole need not be. Using the water dimer as a minimal hydrogen-bonded system, we ask whether…Vibin Abraham, Bo Peng·Aug 23, 2026SaveLearn
PhysECD: A Physics-Constrained E(3)-Equivariant Framework for Electronic Circular Dichroism Spectrum PredictionThe electronic circular dichroism (ECD) spectrum is a primary experimental probe for assigning the absolute configuration of chiral molecules, yet interpreting a measured spectrum requires…Yi Jiang, Letian Chen, Runhan Shi et al.·Aug 22, 2026SaveLearn
Machine learning predictions of the Hessian matrix for peptides chains and small proteinsMolecular Hessians have a key role in describing molecular vibrations, trajectories and optimization paths. An explicit calculation of them through standard quantum mechanical methods can be…Giorgio Domenichini·Aug 21, 2026SaveLearn
Machine-Learned NMR Shieldings in Molecular Solids with Built-In Hybrid-Functional Molecular CorrectionsFast and accurate chemical shielding estimators are essential for shielding-driven Nuclear Magnetic Resonance (NMR) crystallography. Machine-learning models for shielding predictions have matured…Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes et al.·Aug 21, 2026SaveLearn
Intracavity Photon Statistics from Correlated Molecular Electronic StructureQuantum optics characterizes light through photon correlations, but ab initio cavity quantum electrodynamics (QED) has only calculated raw field moments at present. In this study, intracavity photon…Kurt R. Brorsen·Aug 21, 2026SaveLearn
A differentiable photon-by-photon likelihood for continuous free-energy landscapes and diffusion coefficients from single-molecule FRETSingle-molecule FRET probes the conformational dynamics of biomolecules by measuring the distance between two dyes. The experiment produces a stream of coloured photons, which is only an indirect…Lars Dingeldein, Roberto Covino·Aug 21, 2026SaveLearn
Orbital-Optimized Quasi-Variational Distinguishable Cluster Doubles MethodWe present the orbital-optimized quasi-variational distinguishable cluster doubles (OQVDCD) method, obtained by applying the distinguishable cluster (DC) approximation to orbital-optimized…Fangcheng Wu, Daniel Kats·Aug 21, 2026SaveLearn
Accurate and Transferable Intermolecular Potential Based on Machine-Learned Molecular Electron DensityMachine-learned force fields (MLFFs) contain many learnable parameters and therefore require large training datasets. This poses a challenge for developing highly accurate, general-purpose MLFFs…Dahvyd Wing, Mihail Bogojeski, Szabolcs Goger et al.·Aug 21, 2026SaveLearn
Symmetry Adapted Hierarchical Equations of Motion for Exact Simulations of Large Polariton SystemsHierarchical equations of motion(HEOM) provide exact dynamics of open quantum systems coupled to harmonic baths, but their computational cost becomes prohibitive for systems with many independent…M. Elious Mondal, Pengfei Huo·Aug 21, 2026SaveLearn
Real-time ESR tracking for sub-micron 3D magnetic mapping with VB- quantum sensors in hexagonal boron nitrideThe discovery of spin-dependent luminescent properties of negatively charged boron-vacancy centers (V-B) in hexagonal boron nitride (hBN) enabled a new platform for quantum sensing with van der…Jefferson A. O. Galindo, Edwin D. C. Sanchez, Cecília L. A. V. Campos et al.·Aug 20, 2026SaveLearn
Vibrational Activation Triggers Ultrafast Excited State Intramolecular Proton Transfer in Single-Benzene FluorophoresSingle-benzene fluorophores (SBFs) are exceptionally light-weight quantum emitters which have recently been shown to display Excited State Intramolecular Proton Transfer (ESIPT) and highly tunable…Brieuc Le Dé, Simon Huppert, Riccardo Spezia et al.·Aug 20, 2026SaveLearn
Observables and Anti-Hermitian Generators in Time-Dependent Unitary Coupled Cluster TheoryThis work presents a time-dependent (TD) unitary coupled-cluster (UCC) formulation for electronic quantum dynamics, including the propagation of excited states and their superpositions, in both…Martin A. Mosquera·Aug 20, 2026SaveLearn
Incorporating multiscale mechanics in lithium-ion battery modelsLithiation-induced swelling in lithium-ion batteries generates stresses not only within active particles, but also across the surrounding non-active matrix, electrodes, and cell stack. These stresses…Andrea Giudici, Andres F. Galvis, Smita Sahu et al.·Aug 20, 2026SaveLearn