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 reviews the major advancements of the open-source PySCF framework over the past decade, highlighting new modules, methodologies, infrastructure changes, and performance benchmarks since its 2020 overview.
This paper introduces Excited Pfaffians, a generalized neural network architecture combined with Multi-State Importance Sampling, which enables the efficient and accurate representation of multiple excited states and potential energy surfaces with nearly constant computational cost, achieving significant speedups and scalability for systems like the carbon dimer and beryllium atom.
This study employs reactive molecular dynamics simulations to demonstrate how polystyrene and polyvinyl nitrate polymer binders influence the temperature and criticality of shock-induced hotspots in RDX, revealing that while inert polymers often delay chemical reactions, specific geometries can accelerate them.
This study utilizes ion beam techniques (NRA, RBS, and FIB) combined with ab-initio simulations to screen six single-atom metals for lithium-ion battery applications, revealing distinct lithiation behaviors—alloy formation, solid solution intercalation, or barrier effects—and establishing a direct correlation between electrochemical performance and fundamental thermodynamic parameters.
This paper bridges the conceptual divide between solid and gas phase descriptions by demonstrating that normal modes, traditionally associated with phonons in solids, provide a unified microscopic framework for describing transport processes like thermal conductivity, diffusion, and viscosity in dilute gases.
Using transient two-dimensional electronic spectroscopy, this study reveals that hydrated electrons in liquid water are confined within highly fluctuating, nonuniform cavities that exhibit significant variations in shape and size on timescales shorter than 30 femtoseconds.
By revisiting Rosina's theorem, this paper demonstrates that the matrix completion of reduced density matrices is unique under specific conditions, enabling the development of a hybrid quantum-stochastic algorithm for their exact reconstruction from partial data.
This paper introduces a resource-efficient quantum selected configuration interaction (QSCI) algorithm in the configuration interaction matrix (CIM) framework with optimal qubit scaling and novel error mitigation, and further proposes a hybrid quantum-classical QSHCI variant that achieves performance comparable to classical heat-bath CI while significantly reducing quantum resource requirements.
This paper details the theory of double microwave shielding, a technique using two microwave fields to suppress inelastic collisions and three-body recombination while enabling flexible tuning of dipolar interactions, thereby facilitating the creation of Bose-Einstein condensates and advancing the study of many-body physics in ultracold polar molecules.
This paper introduces the Spin-MInt algorithm, the first rigorously symplectic and time-reversible propagator designed to directly simulate nonadiabatic dynamics using spin-mapping variables, demonstrating superior accuracy and computational efficiency compared to existing methods across various models.