794 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 proposes a magnetic dipole-dipole interaction mechanism, characterized by an distance dependence and simultaneous spin flips of donor and acceptor electrons, as a new long-range resonance energy transfer pathway that enhances scintillation quenching in liquid scintillators containing oxygen or heavy-element organic molecules.
This paper presents a comprehensive first-principles atomistic approach using density functional theory to predict the equilibrium morphology of hetero-integrated crystals, which is validated by the strong agreement between its predictions for GaP on Si and experimental Transmission Electron Microscopy observations.
This paper reports the successful synthesis and comprehensive characterization of halogen-terminated carbon atomic wires (halopolyynes) via pulsed laser ablation in halogenated organic solvents, demonstrating that halogen terminations act as auxochromes that extend conjugation and tune the electronic and optical properties of sp-carbon backbones.
This paper presents high-precision relativistic coupled-cluster calculations of the static and dynamic polarizabilities for the ground and (010) vibrational states of BaOH, establishing a rigorous uncertainty quantification procedure and validating the results through comparison with experimental dipole moment data.
This paper challenges the conventional pseudo-first-order kinetic model for 4-nitrophenol reduction by demonstrating that hydrogen transport mechanisms—specifically the competition between diffusive transport and bubble-mediated escape—dictate the observed reaction regimes and apparent catalyst activity, necessitating a revised kinetic model for accurate benchmarking.
This paper introduces AgentCAT, a large language model agent that overcomes data bottlenecks in chemical engineering by extracting catalytic reaction data from literature into a dependency-aware knowledge graph, enabling robust schema-governed extraction and natural language-based interactive analysis across approximately 800 peer-reviewed publications.
This paper addresses the experimental challenges of analyzing Solid Electrolyte Interphase (SEI) dynamics by introducing the OpIRSpec-7K dataset and benchmark, alongside the Aligned Bi-stream Chemical Constraint (ABCC) framework, which leverages physics-informed flow modeling to accurately predict time-resolved operando infrared spectra from static inputs, thereby enabling interpretable AI-driven electrochemical discovery.
This study characterizes the vibrational properties of excitons in purple bacterial light-harvesting proteins to reveal how protein-induced vibronic contributions enhance excitation energy transfer efficiency, contrasting with the mechanism in oxygenic photosynthesis where such contributions above 100 cm⁻¹ are absent.
This paper establishes bounds on the Kullback–Leibler divergence to equilibrium for mass-action chemical reaction networks by linking decay rates to stoichiometric singular values and convexity parameters within a generalized gradient flow framework, offering a novel tool to quantify slow relaxation and plateau behaviors in biological systems.
This study demonstrates that the anomalous mole fraction effect and anion leakage in negatively charged wide nanopores are governed by a delicate interplay between charge inversion, anion leakage, and ionic mobility, which can be accurately reproduced by matching the distance of closest approach between ions and surface charges regardless of the specific microscopic model used for surface groups.