General & Applied Physics · Physics & Astronomy
Chemical Physics
The newest papers in Chemical Physics that ReadSearch has read, newest first. Each links to its own page, with its authors, date, where it was published and the original.
160 papers, from 4 September 2026 to 5 November 2026: 160 arXiv preprints.
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Newest papers, page 2
eCAS: An Orbital Embedding Method for Quantum Computing
Future fault-tolerant quantum computers will allow us to calculate electronic structures of atomistic systems.A Hybrid Message-Passing and Electric-Field Representation for Electrostatic QM/MM Embedding with Machine Learning Interatomic Potentials
Within a hybrid quantum mechanics/molecular mechanics approach a small region of a large atomistic system is described quantum mechanically, while the rest of the system is represented by a…Towards Out-of-Distribution Uncertainty Quantification for Machine-Learned Interatomic Potentials via Pre-Training
Informative uncertainty quantification (UQ) is essential for the practical deployment of machine-learned interatomic potentials (MLIPs), as it provides insight into their reliability across chemical…The Role of Electron-Nuclear Coupling on Chemical and Physical Processes
Over the last few decades, Born-Oppenheimer (BO) and Born-Oppenheimer-Huang (BOH) treatments for electron-nuclear equation of motion have been considered as the cornerstone for qualitative as well…General-purpose foundation models surpass specialized ones on chemical property prediction tasks
Foundation models (FMs) learn reusable representations from large collections of unlabeled data.VESPER: Online Learning of Free Energies with a Multi-Tempered Variational Objective
Computing molecular free-energy landscapes over collective variables (CVs) is central to understanding molecular mechanisms, but poses a difficult learning problem without training data available a…Reverse Quantum Annealing for Ground-State Energy Calculation in Molecule
We present the results of our reverse quantum annealing computations of the ground-state energies of alkaline-earth monofluoride molecules.Distilling Large-Scale Machine Learning Interatomic Potentials to Predict Long-Timescale Electrolyte Transport Properties
Accurately predicting the transport properties of liquid electrolytes is critical for next-generation battery design and requires force fields that are both quantum-mechanically accurate and fast…Near-Field Engineering of Silica-Shelled Plasmonic Nanoparticles toward Enhanced Near-Infrared Fluorescence
Near-infrared (NIR) fluorescent molecules often suffer from low quantum yields, limiting their applications in sensing and imaging.Transformer-inspired architectures make machine-learned electron densities accurate and transferable enough to bypass self-consistency
We introduce machine learning models that accurately predict the electron density, the central variable of density functional theory.Characterizing Reaction Types through Linear Free-Energy Relationships in Cavities
Polaritonic chemistry holds the promise of controlling chemical reactivity through confined light-matter interactions, yet how reactions respond inside optical cavities remains debated.Grow, Compress, and Perturb: A Hybrid Quantum-Classical Pathway to Scalable Quantum Chemistry on Quantum Computers
While Variational Quantum Eigensolver (VQE) variants are among the leading candidates for electronic structure calculations on quantum computers, gradient-based operator selection limits their…Generalizing Density Functional Theory with a Particle-Hole Expansion
Strong electron correlation remains difficult to describe within conventional density functional approximations, particularly when natural-orbital occupations become strongly fractional.Electronic-Structure-Informed Many-Body Encoding for Quantum Machine Learning
Data encoding is a central challenge in quantum machine learning (QML), as it determines how classical information is mapped onto quantum states and influences the expressive power and efficiency of…Exact Electron Dynamics in Linear and Chiral Cavities: Complete Field versus Single-Helicity Reduction
Can a chiral cavity turn a free electron into a Landau-like orbiting particle?Tunable Three-Body Interactions in Microwave-Shielded Polar Molecules
We show that microwave shielding, which enables collisionally stable ultracold polar molecules, also leads to genuine nonadditive three-body interactions comparable to the shielding interaction…All Paths All at Once: A Quantum Monte Carlo and Neural Committor Approach to Reaction Pathway Search
Locating competing reaction pathways is difficult when potential-energy gradients are unavailable.El Agente Quntur: Agentic Active-Space Selection for CASSCF
Multireference calculations require time-consuming expert decisions about active spaces, state identity, and convergence.Quantum advantage by designing beneficial dissipation from lossless dynamics
Passive loss removes probability from a system and therefore seems unable to improve an unconditional target.Generative discovery of chemical reaction networks
Chemical kinetics determines molecular stability, reaction selectivity and the evolution of reacting mixtures, but discovering the underlying reaction networks remains challenging.
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