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, 2026·Top 22%SaveLearn
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, 2026·Top 97%SaveLearn
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, 2026·Top 45%SaveLearn
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, 2026·Top 58%SaveLearn
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, 2026·Top 11%SaveLearn
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, 2026·Top 83%SaveLearn
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, 2026·Top 14%SaveLearn
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, 2026·Top 17%SaveLearn
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, 2026·Top 33%SaveLearn
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, 2026·Top 87%SaveLearn
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, 2026·Top 60%SaveLearn
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, 2026·Top 26%SaveLearn
Nonzero-temperature vibronic spectra of polyatomic molecules from a zero-temperature classical trajectoryBy combining coherence thermofield dynamics with the single-Hessian approximation, we enable simulations of low- to medium-resolution vibronic spectra of weakly anharmonic systems at nonzero…Davide Barbiero, Jiří J. L. Vaníček·Aug 20, 2026·Top 32%SaveLearn
Resonance Raman spectroscopy from ab initio Hagedorn wavepacket dynamicsWe present a practical, ab initio time-dependent method using Hagedorn wavepackets to simulate resonance Raman (RR) spectra of polyatomic molecules. Hagedorn functions---Gaussians multiplied by…Davide Barbiero, Léa Zupan, Jiří J. L. Vaníček·Aug 20, 2026·Top 44%SaveLearn
Nuclear-Electronic Orbital Subsystem Density Functional TheoryWe present a new computational approach based on Nuclear-Electronic Orbital and Subsystem Density Functional Theory. The resulting NEO-sDFT methodology enables quantum chemical calculations of large…Denis G. Artiukhin·Aug 20, 2026·Top 36%SaveLearn
Rare Fluctuations from Normally Hyperbolic Invariant ManifoldsFreidlin--Wentzell theory converts weak-noise large deviations into a Hamiltonian variational problem. We study how a k-dimensional normally hyperbolic invariant manifold (NHIM) N of the…Stephen Wiggins·Aug 20, 2026·Top 9%SaveLearn
A Comparative Study of Coherent and Action-Detected 2D Electronic Spectroscopies of a Multichromophore Photosynthetic SystemCoherent two-dimensional electronic spectroscopy (C-2DES) is a powerful tool for resolving excitonic structure and dynamics in light-harvesting complexes with dense energy-level manifolds. In…Edoardo Amarotti, Ajeet Kumar, Luca Bolzonello et al.·Aug 20, 2026·Top 49%SaveLearn
Iterative Projection-Based Embedding Scheme Combined with Variational Quantum EigensolverQuantum embedding methods offer a promising route to extend quantum chemical calculations to large multiscale systems by treating a chemically important subsystem at a high level of theory while…Hongseok Choi, Kyungmin Kim, Young Min Rhee·Aug 20, 2026·Top 92%SaveLearn
Universal Machine-learning Molecular Dynamics at the Speed of Empirical PotentialsNo interatomic potential has offered universality across chemistry, near-first-principles accuracy and the speed of empirical potentials at once. Here we introduce DPA4C, an equivariant potential…Tiancheng Li, Jianming Xue, Linfeng Zhang et al.·Aug 19, 2026·Top 2%SaveLearn
Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXCMachine-learned exchange--correlation (XC) functionals offer a route to improve Kohn--Sham density-functional theory without incurring the cost of explicitly correlated electronic-structure methods.…Franz Pöschel, Johann Pototschnig, Frederick Stein et al.·Aug 19, 2026·Top 53%SaveLearn
Molecular Insights into Gas Nanofilms Confined Between Bulk Liquid PhasesNanometer-thick fluid films play a critical role in confined multiphase processes, yet the thermodynamics and stability of free gas nanofilms remain poorly understood compared with their liquid…Yafan Yang, Zufeng Zuo, Xingyu Zhao et al.·Aug 19, 2026·Top 56%SaveLearn
UBio-MolFM: Enabling Biomolecular Dynamics at DFT Accuracy and 105 Atoms with One Untuned PotentialIon conduction, membrane permeation and metal recognition hinge on electronic structure, yet first-principles simulation reaches only hundreds of atoms. UBio-MolFM lifts that ceiling: a foundation…Lin Huang, Frank Peng, JiaJun Cheng et al.·Aug 19, 2026·Top 7%SaveLearn
Science Done on a Machine by a Machine: AI Agents in Computational ChemistryWe are witnessing an explosion of agentic systems for computational chemistry simulations: from half a dozen in 2024 to a dozen in 2025, and the current number approaches fifty, surveyed in this…Pavlo O. Dral, Hassan Nawaz, Arif Ullah·Aug 19, 2026·Top 79%SaveLearn