785 papers
This collection explores the fascinating intersection where the laws of physics meet the complex machinery of chemistry. Here, researchers investigate how quantum mechanics governs molecular bonds, how light interacts with matter at the atomic scale, and how fundamental forces shape chemical reactions. It is a realm where abstract mathematical models collide with tangible substances to reveal the hidden mechanisms driving our material world.
On Gist.Science, we process every new preprint in this category directly from arXiv to make these discoveries accessible to everyone. Whether you are a seasoned expert or a curious reader, you will find both plain-language explanations and detailed technical summaries for each paper. Below are the latest contributions from the community pushing the boundaries of physical chemistry.
This paper demonstrates that applying a hydrostatic pressure drop can be used to tune the concentration and surface potential profiles within a charged slit, thereby allowing for the control of diffusio-osmotic flow rates and providing a method to probe internal electrochemical profiles.
Using leakage radiation microscopy, this study demonstrates that coupling surface plasmon polaritons in gold nanostructures with J-aggregate excitons results in an avoided crossing with a 30 meV Rabi splitting and a significant reduction in state lifetimes due to energy dissipation into dark states.
DeepHartree is a Poisson-coupled, E(3)-equivariant neural field that accelerates density functional theory by replacing computationally expensive analytical integrals with near-linear numerical inference, enabling scalable and transferable predictions of electron densities and Hartree potentials for large molecular systems.
Using machine-learned molecular dynamics simulations, this study provides a microscopic explanation of sulfur's -transition by demonstrating how temperature-induced formation of non-S rings triggers polymerization, ultimately mapping a pressure-temperature phase diagram that reveals a critical point where polymerization merges with the melting line.
This paper rigorously establishes that dynamical quantum non-locality originates from the superposition principle by proving that the Wigner propagator reduces to its classical counterpart if and only if the Hamiltonian is at most quadratic, and introduces a measurable signed divergence that unifies the understanding of five distinct quantum phenomena ranging from non-local games to metrological gains.
This paper demonstrates a quantum simulator using a driven Kerr parametric oscillator to create a tunable asymmetric double-well potential, revealing counter-intuitive effects where weak asymmetry suppresses activation rates and resonance widths oscillate with well parameters, thereby paving the way for analog simulations of chemical reactions like proton transfer.
This study demonstrates that while Hartree-Fock and various density functional theory methods exhibit moderate absolute errors in predicting molecular first hyperpolarizability, their consistent preservation of perfect pairwise rankings across diverse functional and basis set combinations validates their utility as computationally efficient fitness functions for evolutionary molecular design.
The paper introduces KinetiDiff, a structure-based framework that integrates geometry-complete diffusion with real-time AutoDock Vina gradient guidance to successfully generate potent, synthetically accessible, and diverse de novo inhibitors for the ACVR1 kinase target in Fibrodysplasia Ossificans Progressiva, outperforming both neural proxy and unguided approaches.
This study demonstrates that coupling molecules to a quantum-magnetic cavity field can fundamentally alter their potential energy surfaces, inducing metastability, inverting spin gaps, and stabilizing symmetric geometries in open-shell rings by suppressing Jahn-Teller distortions, thereby offering a new pathway for cavity-engineered chemistry beyond the long-wavelength approximation.
This paper introduces a chaos-diagnostic framework combining multireference electronic structure theory, Adiabatic Gauge Potentials, and Random Matrix Theory to demonstrate how quantum chaos suppression at transition states enhances proton-transfer tunneling in ultracold astrophysical environments, thereby offering a new metric for refining ion-molecule reaction models in planetary atmospheres.