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.
Using excited-state molecular dynamics simulations, this study reveals that the photochemical generation of the hydrated electron in liquid water originates from excitations at hydrogen-bond network defects and proceeds via two competing pathways: a rapid non-radiative decay to a hydrogen atom or a proton-coupled electron transfer that forms stable ion-radical pairs and the hydrated electron on the excited state.
This paper demonstrates that response-reformulated time-dependent density functional theory (RR-TDDFT) enables the use of frequency-dependent kernels, originally developed for the perturbative regime to capture double excitations, to accurately model non-perturbative strong-field electron dynamics.
This paper introduces an open-shell frozen natural orbital approach based on ZAPT2 that significantly reduces the virtual orbital space for quantum eigensolvers while maintaining high accuracy, enabling efficient and precise simulation of singlet-triplet energy gaps in large open-shell systems like the Ir(ppy) complex.
This study reveals that the strong outward-oriented interfacial electric fields in water nanodroplets are primarily determined by the local hydrogen-bond network and remain largely insensitive to curvature and pH, suggesting that variations in these fields cannot explain the enhanced reactivity observed in microdroplets.
This paper demonstrates that the dynamics and thermodynamics of open chemical reaction networks emerge as an asymptotic regime from underlying closed systems when specific conditions of time-scale and abundance separation are met, thereby establishing chemostats as emergent structures rather than external idealizations.
This paper introduces a novel method for justifying and implementing polarisable coarse-grained water models for mesoscopic simulations, demonstrating their effectiveness in capturing dielectric properties and validating their performance against both atomistic (TIP3P) and non-polar models for applications in liquid electrolytes and solvated organic membranes.
This paper presents a relativistic time-dependent density functional theory approach utilizing both four-component and exact two-component Hamiltonians to accurately and efficiently simulate resonant inelastic X-ray scattering spectra for heavy elements, successfully reproducing experimental data for ruthenium and uranium complexes.
This paper introduces a novel simulation technique combining isobaric Lattice Switch Monte Carlo and thermodynamic integration to accurately calculate free energy differences and coexistence pressures between clathrate hydrate structures II and H, yielding results that align well with experimental data for argon and methane systems.
This study employs a many-body machine-learned force field (MACE) trained on density functional theory data to successfully reproduce and mechanistically explain the ion-specific anomalous water diffusion in NaCl and CsI electrolytes, revealing that Na⁺ retards water via strong hydration shell interactions while I⁻ accelerates it through a diffuse, weakly structured shell.
This paper introduces an efficient partitioning scheme that overcomes the scalability limitations of the variational polaron framework, enabling the accurate simulation of quantum energy transport dynamics in large, complex networks comprising hundreds to thousands of sites.