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 MechSMILES, a novel framework that trains language models to predict chemical reaction mechanisms via arrow-pushing formalism, thereby enabling physically valid, atom-conserving, and explainable Computer-Assisted Synthesis Planning with high accuracy and rapid adaptability to new reaction classes.
This paper investigates vibrational excitation in molecular polaritons driven by transient optical pulses, establishing a unified framework that identifies distinct linear and nonlinear scaling behaviors and attributes the nonlinear component to a polariton-mediated intrapulse stimulated Raman-like process.
This paper presents a machine learning framework that corrects isotopologue extrapolation errors in molecular energy levels using neural networks for CO and a novel transfer learning approach for CO, thereby significantly improving the accuracy of spectroscopic line lists essential for exoplanet atmospheric studies.
This paper demonstrates that Tabular Foundation Models (TFMs) enable accurate, cost-efficient, and training-free in-context prediction of molecular properties across pharmaceutical and chemical engineering datasets, particularly when leveraging advanced molecular embeddings like CheMeleon or robust 2D descriptors.
This mini-review summarizes the modern resurgence of geminal wavefunction models in chemistry, highlighting recent methodological innovations and their growing applications in electronic structure theory and quantum computation.
This paper extends cavity-modified spin Zeeman effect theory to relativistic Jahn-Teller systems by deriving analytic expressions for cavity-induced g-factor modifications, revealing that these effects are significant in weak spin-orbit coupling regimes but quenched in strong coupling regimes, with distinct responses for single-particle versus single-hole systems.
The Fritz Haber Institute has upgraded its mid-infrared free-electron laser with a new far-infrared oscillator and a 500 MHz kicker cavity, enabling a unique two-color, synchronized operation mode that allows independent tuning of both MIR and FIR beams for novel pump-probe applications.
This study demonstrates that ammonia acts as a critical chemical gatekeeper in Titan's Selk Crater, where its presence (≥1%) enables the thermodynamic formation of diverse prebiotic molecules like nucleobases, ribose, and fatty acids, providing testable predictions for the Dragonfly mission to distinguish abiotic chemistry and reconstruct the moon's past aqueous environment.
This paper introduces a suite of chemically-grounded tasks formulated as reinforcement learning environments to benchmark and improve Large Language Models for small-molecule drug design, demonstrating that targeted post-training can enable smaller models to rival state-of-the-art frontier models.
This paper theoretically demonstrates that the Chiral Induced Spin Selectivity effect arises from the coordinated necessity of molecular chirality to break spin degeneracy and the presence of dissipation to generate non-vanishing spin polarization.