1032 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 study demonstrates that vibrational strong coupling within an optical cavity can significantly enhance product selectivity in post-transition state bifurcation reactions by altering dynamical outcomes through cavity-system and intramolecular energy transfer, thereby establishing cavity quantum electrodynamics as a viable tool for reshaping chemical reaction pathways.
This paper introduces a resource-theoretic framework featuring a "resource impact functional" to establish rigorous, state-independent bounds and operational diagnostics that quantify the maximum influence of initial site-basis coherence on transport performance and spectroscopic readouts in excitonic energy transfer systems.
This paper introduces an efficient framework combining the Clausius-Clapeyron equation with the quasi-harmonic approximation to calculate low-temperature phase boundaries with minimal computational cost, demonstrating its accuracy and versatility by constructing the silica phase diagram using both density functional theory and machine-learned interatomic potentials.
This paper presents a minimal synthetic framework for force-responsive hydrogels based on reversible ring-forming polymers, which, as demonstrated by molecular dynamics simulations, exhibit catch bond behavior where bond lifetimes increase under mechanical load, enabling the design of mechanically adaptive materials with tunable durability and responsiveness.
Through atomistic molecular dynamics simulations of Methylene blue molecules coupled to Bloch surface waves, this study reveals that exciton transport transitions from ballistic motion to enhanced diffusion depending on the polariton's photonic character, with the latter driven by thermally activated vibrations facilitating population transfer between dark and bright states.
This study demonstrates that proximity to a silver surface significantly and robustly enhances exciton transport in magic-angle-oriented molecular aggregates by leveraging near-field coupling mediated by radiative scattering, thereby overcoming the inherent suppression caused by negligible dipole-dipole interactions.
This paper theoretically demonstrates that a newly proposed complex-valued parameter effectively describes the strong scattering angle dependence of Fano resonance profiles in cold atomic collisions, revealing its high sensitivity to inter-atomic interaction potentials and its utility for studying these potentials.
MACE4IRmol is an uncertainty-aware foundation model ensemble trained on ~16 million diverse molecular geometries that enables rapid, accurate, and reliable prediction of infrared spectra and related properties across broad chemical space at a fraction of the computational cost of density-functional theory.
This review synthesizes key concepts and theories of electrochemical electron transfer kinetics, emphasizing the integration of atomistic simulations like DFT and MD to characterize solvent dynamics and electronic coupling while critically evaluating the linear response approximation and outlining future directions for advanced multiscale quantum-classical modeling.
This paper demonstrates that circularly polarized light can induce spin polarization in an achiral metalloporphyrin complex by selectively exciting ring currents to break spin degeneracy, with the resulting transient polarization depending on spin-orbit coupling and Jahn-Teller dephasing rates.