1042 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 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 study demonstrates that ferroelectricity in dipolar liquids arises intrinsically from the bulk due to annealed positional disorder generating hindered dipole rotation, a finding derived via classical density functional theory that remains exact in infinite dimensions and valid for finite dimensions greater than two.
This paper extends the CIPSI-driven CC(;) methodology to excited electronic states using the equation-of-motion coupled-cluster formalism, demonstrating its ability to efficiently converge high-accuracy energetics for various molecular systems through inexpensive Hamiltonian diagonalizations in compact configuration interaction spaces.
This paper presents a universal, rapid machine learning model that predicts both unconvoluted and convoluted X-ray absorption near edge structure (XANES) spectra from 3D molecular structures across diverse elements and instrumental broadening conditions, enabling efficient online data analysis and structure fitting at XAS beamlines.
Using sub-1-angstrom-resolution imaging, this study reveals that honeycomb-like patterns in hexagonal ice (Ih) often result from basal stacking faults rather than single-crystal oxygen columns, thereby clarifying the structural relationships among ice phases and demonstrating the material's defect tolerance.
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.
The paper introduces LUMOS, a statistical framework that distinguishes biotic from abiotic amino acid samples with over 95% accuracy by analyzing the variance and distribution of their HOMO-LUMO energy gaps, proposing molecular reactivity diversity as a universal, agnostic biosignature.