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.
The paper introduces TSAgent, an autonomous agentic workflow that automates transition state searches at the DFT level with accuracy comparable to human experts, successfully navigating complex, multi-step simulation challenges to reproduce established scientific scaling relationships.
This paper introduces a comprehensive quantum chemistry dataset comprising ground-state and conical-intersection structures for 260,000 small molecules, calculated at the OM2/MRCI level, to facilitate the integration of photochemistry with machine learning for studying excited-state reaction processes.
Using ion trap experiments and electronic structure calculations, this study reveals a new barrier-less reaction pathway between gas-phase pyrimidine cations and acetylene that spontaneously forms nitrogen-bearing polycyclic aromatic hydrocarbons, offering a potential explanation for their observed abundances in the interstellar medium and Titan's atmosphere.
This paper introduces the Protein Hydration Neural Network (PHNN), a transferable implicit solvent model that enhances the accuracy of protein solvation energetics by learning corrections to analytical continuum parameters rather than applying post hoc energy adjustments, thereby achieving high data efficiency and robust performance on out-of-domain systems.
This paper mathematically and numerically demonstrates that the effective rank of the canonical polyadic decomposition for electron repulsion integrals cannot universally grow linearly with system size, instead establishing a lower bound proportional to .
This paper presents a flexible, automated, and basis-set insensitive framework for decomposing charge-transfer excitations in correlated wavefunctions into local and domain-based contributions, offering robust analysis for both inter- and intramolecular cases across various computational setups.
This paper introduces the random phase approximation (RPA) as a robust alternative to second-order Møller-Plesset perturbation theory (MP2) within the local natural orbital-based coupled-cluster (LNO-CC) framework, demonstrating that RPA-based LNO-CC maintains accuracy for systems with sizable energy gaps while offering significantly faster convergence for metallic systems.
This paper introduces the -CIAH algorithm, a -point extension of the second-order co-iterative augmented Hessian method for Pipek-Mezey Wannier function localization, which achieves computational efficiency 2–3 times higher than first-order -space approaches and orders of magnitude faster than -point methods while maintaining optimal scaling.
This paper analyzes Alphonse Berget's 1923 popular science work *Le Ciel* to demonstrate how his Newtonian-based, semi-quantitative predictions of Earth-Moon travel—covering trajectory phases, human factors, and an estimated 49-hour transit time—offer a historically significant and pedagogically valuable synthesis of early 20th-century astrodynamics that remarkably anticipates modern spaceflight concepts.
This paper derives closed-form expressions for matrix elements of explicitly correlated Gaussian basis functions in periodic systems by utilizing a generalized unfolding theorem to reduce double lattice sums to single sums, and validates the formalism by demonstrating agreement between the thermodynamic limit ground-state energy of an infinite hydrogen chain and results from finite-chain extrapolations.