799 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 derives and calculates nonadiabatic corrections to electric quadrupole transition rates in the hydrogen molecule, demonstrating that these corrections, expressed via a quadrupole moment curve, can alter fundamental band transition rates by 0.4% to 12% depending on rotational quantum numbers.
This paper introduces Enhanced Representation-Based Sampling (ERBS), a novel method that automatically identifies collective variables and applies bias potentials to efficiently generate diverse training datasets for machine-learned interatomic potentials, enabling the reconstruction of high-fidelity free energy surfaces and accurate simulation of properties like self-diffusion coefficients with significantly reduced data requirements.
This paper introduces a robust method based on a generalized many-body Arrhenius law to identify and quantify metastable intermediate states in interacting particle systems, offering a framework to validate predictions in experimental platforms like colloidal transport and macromolecular translocation.
This paper introduces Multireference-state Error Mitigation (MREM), an advanced quantum error mitigation technique that utilizes compact multireference states constructed via Givens rotations to significantly improve the accuracy of quantum chemistry calculations for strongly correlated molecular systems, overcoming the limitations of traditional Reference-state Error Mitigation.
This study demonstrates that discrepancies between coupled cluster and diffusion Monte Carlo results for hydrogen-bonded systems are primarily caused by fixed-node errors in the latter, thereby establishing coupled cluster theory as the reliable benchmark for such interactions.
This paper proposes a new water oxidation mechanism in Photosystem II where the O-O bond forms between the O3 ligand of His337 and the O6 oxygen generated at Mn1, a pathway that resolves experimental controversies by demonstrating lower energy requirements and a crucial role for the protein environment in steering the reaction.
This study demonstrates that while spatially separated molecules remain independent in free space, coupling them to a shared cavity mode enables the transfer of excitation and induces coherent dynamics in a distant molecule via the quantized electromagnetic field, as revealed by real-time quantum electrodynamical time-dependent density functional theory.
This paper reports the experimental measurement and relativistic coupled-cluster theoretical prediction of the ionization potential of radium monofluoride (RaF) as 4.969 eV, alongside an improved calculation of its dissociation energy, confirming that RaF is a unique diatomic molecule where the dissociation energy exceeds the ionization potential.
This paper presents a reversible, non-porous 1D Fe(II) coordination polymer that functions as a precise electro-optical sensor for acetonitrile vapor by leveraging magneto-structural transitions triggered by the adsorption and desorption of interstitial solvent molecules.