1000 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.
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.
ChemGraph-XANES is an agentic framework that automates and scales X-ray absorption near-edge structure (XANES) simulations by integrating natural language task specification, retrieval-augmented parameter selection, and high-performance parallel execution to streamline complex computational workflows for materials analysis.
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.
This paper rigorously proves that the representation complexity of antisymmetric tensor product functions grows exponentially with dimension, demonstrating that low-rank TPFs are fundamentally unsuitable for high-dimensional quantum many-body problems requiring antisymmetry.
This paper introduces a variational quantum chemistry method using a few hundred optimized non-orthogonal Slater determinants with an efficient tensor-contraction algorithm, achieving energy accuracies that surpass state-of-the-art coupled cluster (CCSD(T)) results for several molecules.
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.
Using machine-learning molecular dynamics simulations, this study reveals that the (110) surface of potassium feldspar, exposed at defects like steps, acts as the most active site for atmospheric ice nucleation by structuring interfacial water into a cubic-ice-like arrangement that serves as an optimal template for crystal formation.