Comparative measurements of DC electrical breakdown distributions in liquid nitrogen, liquid helium, and liquid argonWe present a comparative study of DC electrical breakdown in liquid nitrogen, liquid helium, and liquid argon using a common cryostat, electrode assembly, voltage-ramp protocol, and analysis…N. S. Phan, S. M. Clayton, R. Gautam et al.·Aug 13, 2026SaveLearn
Collective Excitonic Entanglement in Singlet FissionSinglet fission, the conversion of one singlet exciton into two triplet excitons, has the potential to revolutionize solar energy production by boosting the efficiency of solar cells beyond the…Lillian I. Payne, David A. Mazziotti·Aug 13, 2026SaveLearn
Evaluating Electrostatic Embedding MLIP/MM for Relative Binding Free Energy CalculationsAlchemical relative binding free energy (RBFE) calculations are limited by the fixed-charge approximation of classical force fields. Hybrid machine learning interatomic potential/molecular mechanics…Stephen E. Farr, Gianni De Fabritiis·Aug 13, 2026SaveLearn
Integrated Alchemical and Conformational Enhanced Sampling for Solvation Free Energy CalculationsAccurate solvation free energies from molecular dynamics simulations require efficient sampling of coupled slow variables, including solvent coordinates, solute conformational modes, and the…Gabriela B. Correa, Charlles R. A. Abreu, Nisanth N. Nair et al.·Aug 13, 2026SaveLearn
Multi-Agent Closed-Loop Reasoning for Organic Structure Elucidation from Multimodal SpectraFollowing the molecular discovery and synthesis revolutions, scalable automated structure elucidation from routine spectroscopic data remains an outstanding challenge. Despite decades of…Bingsen Xue, Zhuojun Jiang, Jianhao Zhang et al.·Aug 12, 2026SaveLearn
Diffusion and Solvation Dynamics of Ions in Water: Beyond the Brownian ApproximationThe coupled dynamics of ions and water molecules in their first hydration shell impact a variety of processes including ion diffusion, selective ion transport in water-filled nanopores, and the…Ian C. Bourg, Minh Thê Hoang Ngoc, Thomas R. Underwood et al.·Aug 12, 2026SaveLearn
Simulating Ionic Liquid Fragmentation in Electrospray Thrusters with Foundation ModelsPredicting the products of ionic-liquid impacts on extractor surfaces is important for electrospray-thruster lifetime analysis, yet available atomistic methods require a compromise between chemical…Ziyu Huang·Aug 12, 2026SaveLearn
Relativistic Dirac-Coulomb-Breit Four-Component Multireference Perturbation Theory within the Small Tensor Product Distributed Active Space FrameworkWe present a four-component multireference second-order perturbation theory (4C-MRPT2) within the small tensor product distributed active space (STP-DAS) framework. The formulation is compatible with…Rajat Majumder, Shiv Upadhyay, Ryan A. Beck et al.·Aug 12, 2026SaveLearn
A Perspective on Phase Space Electronic Structure Theory : From Its Surface Hopping Origins Through To Its Future PromiseWe trace the history of phase space electronic structure theory (PSEST), high- lighting how this powerful approach emerged from fundamental questions in semi- classical surface hopping dynamics and…Joseph E. Subotnik, Ethan Alguire, Nicole Bellonzi et al.·Aug 11, 2026SaveLearn
Second-Derivative-Corrected FANPT for Robust Continuation of Nonlinear Wavefunction EquationsWe present a second-derivative-corrected extension of the Flexible Ansatz for N-body Perturbation Theory (FANPT) for solving nonlinear Flexible Ansatz for N-body Configuration Interaction (FANCI)…Rugwed Lokhande, Krisztina Zsigmond, Paul W. Ayers et al.·Aug 11, 2026SaveLearn
Spin Rotatory Strength as the Equilibrium Observable for Chiral-Induced Spin SelectivityWe identify the spin rotatory strength---a chirality-odd, finite-frequency spin--dipole cross response---as the equilibrium observable for chiral-induced spin selectivity. Time-reversal symmetry…Rubén Dar\io Guerrero·Aug 11, 2026SaveLearn
Compression of virtual spaces in transcorrelated methods via singular value decomposition: application to the G2 setWe introduce a new singular-value-decomposition-based scheme for constructing small virtual spaces out of large basis sets for transcorrelated (TC) calculations, termed SVD-TC. This work builds on…Yifan Cheng, Kristoffer Simula, Johannes Hauskrecht et al.·Aug 11, 2026SaveLearn
Benchmark measurements of absolute frequencies and collisional line-shape parameters in the CO-Ar system using comb-based FTSWe report absolute frequency measurements of the CO fundamental band, together with high-precision Ar-induced collisional line-shape parameters using comb-based Fourier-transform spectroscopy.…Akiko Nishiyama, Grzegorz Kowzan, Dominik Charczun et al.·Aug 11, 2026SaveLearn
SABRE Hyperpolarization of Unmodified Amino Acids in Partially Aqueous Media: L-[1-13C]-Valine as a Model SystemHyperpolarization techniques enhance the sensitivity of nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI), enabling detection of low concentration metabolites and dynamic…Oksana A. Bondar, Thomas B. R. Robertson·Aug 10, 2026SaveLearn
Decoding Transient X-ray Absorption Spectra of Acetylacetone With Multireference Algebraic Diagrammatic Construction TheoryTime-resolved X-ray absorption spectroscopy (TR-XAS) offers an element- and site-specific probe of coupled electronic and nuclear dynamics, but its interpretation requires methods that can treat…Bennett W. Clark, Donna H. Odhiambo, Haden Dickerson et al.·Aug 10, 2026SaveLearn
Nonadiabatic Forward-Flux Sampling of Rare Molecular Gas-Phase Ammonia PhotodissociationSimulating rare events in photochemistry by brute-force surface hopping is computationally prohibitive: most propagated trajectories either remain nonreactive or follow dominant relaxation channels,…Madlen Maria Reiner, Johannes C. B. Dietschreit, Leticia González et al.·Aug 10, 2026SaveLearn
Real-Time Approach to the Dynamical Bethe-Salpeter Equation for Finite SystemsWe present a real-time linear-response approach to solving the dynamical Bethe-Salpeter equation (BSE). The polarization part of the screened interaction is obtained from time-dependent Hartree…Tucker Allen, Barry Y. Li, Daniel Neuhauser·Aug 9, 2026SaveLearn
Self-consistent double-hybrid density functional theory via one-body second-order Møller-Plesset perturbation theory and projection-based embeddingWe present the development of self-consistent one-body double-hybrid (OBDH) density functional theory (DFT). In this approach, the one-body second-order Møller-Plesset (OBMP2) perturbation potential…Huy Gia Bui, Lan Nguyen Tran·Aug 9, 2026SaveLearn
Analytical Nuclear Gradients and Hessians on Quantum Hardware via Orbital-Optimized VQE with Error MitigationNuclear gradients and Hessians are fundamental quantities in computational chemistry, essential for a wide range of applications including geometry optimization, vibrational spectroscopy, and…Renato Olarte Hernandez, Karl Michael Ziems, Erik Kjellgren et al.·Aug 9, 2026SaveLearn
Bayesian Localization and Uncertainty Quantification of Trace Species in Two-Dimensional SIMS ImagingTo enable accurate localization of trace species on material surfaces, we propose a Bayesian framework for analyzing two-dimensional (2D) secondary ion mass spectrometry (SIMS) imaging data. SIMS is…Mengchi Wang, Binsheu Shieh, Ichiro Akai et al.·Aug 9, 2026SaveLearn
Finite-Temperature Spin-Adapted ROKS and TDDFTFinite-temperature conditions constitute a central regime of interest in quantum chemistry. Nonetheless, a consistent incorporation of finite-temperature effects into density functional theory (DFT)…Xiaoyu Zhang·Aug 9, 2026SaveLearn
Chemical potentials from structure factors: I. Neutral multi-component mixturesThe chemical potentials of multi-component mixtures underlie many physical and chemical phenomena, but remain challenging to compute. The S0 method enables the computation of chemical potentials from…Roya Savoj, Xiaoyu Wang, Musahid Ahmed et al.·Aug 8, 2026SaveLearn
A comparative study of sum-connectivity and product-connectivity Gourava indices for benzenoid hydrocarbonsThis study evaluates the sum-connectivity (SGO) and product-connectivity (PGO) Gourava indices as molecular descriptors for benzenoid hydrocarbons. Using a dataset of 30 benzenoid structures, we…Nagesh H. M, Vijaya Chandra Kumar U, Azghar Pasha B et al.·Aug 8, 2026SaveLearn
Oxygen Reduction Reaction on Platinum Nanocatalysts Produces Long-Lived, Hysteretic Oxygenated AdsorbatesAqueous electrocatalysis generates oxygenated intermediates at catalyst surfaces. While intermediate species on single-crystal catalysts have been observed, the nature and evolution of surface…Jaehyeon Kim, Lalith Krishna Samanth Bonagiri, Fujia Zhao et al.·Aug 8, 2026SaveLearn
The origin of carotenoid triplets in purple photosynthetic bacteriaPhotosynthetic antenna proteins harvest light energy while at the same time protecting the organism against photodamage. Carotenoid molecules are essential in the latter process, efficiently…Juan J. Romero, Andrew Gall, Viola D'mello et al.·Aug 7, 2026SaveLearn