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 introduces a nanophotonic platform that enhances second harmonic generation by over two orders of magnitude to quantitatively resolve real-time, light-driven interfacial dynamics at solid-liquid interfaces, revealing distinct photocharging and photothermal effects while establishing a unified framework for controlling interfacial charge and potential in energy conversion and catalysis.
This study quantifies the significantly stronger-than-expected excitonic coupling in dimeric Venus fluorescent proteins by incorporating near-field multipolar effects and resolves the tension between robust coupling and environmental decoherence through a timescale separation mechanism where collective photoexcitation imprints Davydov splitting before rapid environmental dephasing transitions the system to incoherent hopping.
This paper introduces a single dimensionless, noble-gas-centered coordinate function based on the golden ratio that successfully organizes and predicts key periodic atomic properties—including first ionization energy, electron affinity, electronegativity, and chemical hardness—across multiple periods, accurately reproducing known trends, textbook anomalies, and specific golden-ratio scaling laws with high empirical agreement to NIST data.
This paper proposes and computationally validates a novel chemical pathway where HCN undergoes 1,4-cycloaddition to benzene followed by fragmentation to form nucleobase precursors like pyrimidine and purine, suggesting that such organics could have formed during dry phases on early Earth and Mars before being concentrated in aqueous sediments.
The paper introduces CompleteRXN, a large-scale supervised benchmark for completing open chemical reaction databases by mapping USPTO records to curated mechanistic reactions, and evaluates various models—including the high-performing Constrained Reaction Balancer (CRB)—to demonstrate that while current methods achieve strong accuracy on controlled splits, significant challenges remain in handling real-world, uncurated data with increasing incompleteness.
This paper presents a unified quantum-field-based theoretical framework that consistently describes both time-resolved x-ray and ultrafast electron diffraction, enabling a systematic comparison of these techniques and their application to simulating laser-driven electron dynamics in graphene.
The paper introduces PROBE, a post-hoc, architecture-agnostic method that leverages frozen per-atom representations from pretrained machine-learned interatomic potentials to generate reliable per-prediction uncertainty estimates and chemically interpretable diagnostics, outperforming traditional ensemble disagreement approaches while scaling favorably toward foundation-scale models.
This paper presents an experimentally accurate, interpretable graph neural network model called AugerNet that predicts carbon 1s core-electron binding energies in organic molecules with a mean absolute error of 0.33 eV by leveraging chemically informed node features and E(3)-equivariance to capture local bond environments and generalize to larger systems.
This study provides the first experimental evidence that cryogenic irradiation of carbonate salts can produce and stably trap CO2, offering a plausible mechanism for the origin and retention of the CO2 observed on Europa's surface.
This paper argues that chemical bonding is not a fundamental physical cause of molecular stability but rather a derived, state-dependent descriptor that emerges from the quantum state, cautioning against circular reasoning when attributing structural stability to bonding or steric repulsion.