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 demonstrates that viscosity serves as a reliable indicator for determining the extent of complex formation in concentrated electrolyte solutions, using comparative simulations and experiments on FeCl and MgCl to show that higher viscosity correlates with greater speciation, a finding validated by recent X-ray and neutron scattering data.
This study presents an inverse-design framework combining genetic algorithms with frequency-domain micromagnetics to successfully discover unconventional two-dimensional magnonic crystal structures featuring large band gaps, thereby addressing the challenges of optimizing complex lattice geometries for targeted spin-wave properties.
This paper introduces "Ara," an LLM-based agentic workflow that leverages chemical priors to efficiently navigate the design space of covalent organic frameworks, successfully identifying durable and active photocatalysts for solar hydrogen production with significantly higher hit rates and faster convergence than random search or Bayesian optimization.
This paper introduces the Angular Localization Function (ALF), a practical tool derived from Molecular Density Functional Theory that quantifies local solvent angular order and entropy, thereby providing a complementary and visualizable measure of orientational distribution for diverse solutes and surfaces in water.
This paper introduces MQED-QD, an open-source package that integrates macroscopic quantum electrodynamics with classical electromagnetic solvers to simulate exciton dynamics in complex dielectric and plasmonic environments, demonstrating how silver nanorods enhance long-range interactions and exciton delocalization compared to planar geometries.
This paper extends first-principles spin-lattice relaxation theory to include three-phonon processes, demonstrating that while these contributions are negligible for the studied Chromium nitride complex under experimental conditions—thereby validating the weak coupling assumption—the framework reveals that slightly stronger coupling could make three-phonon effects significant at room temperature.
This study investigates the scattering of hydrogen isotopes on a W(110) surface by comparing classical and quantum dynamics, revealing that quantum effects significantly enhance backscattering and produce resonance structures in absorption probabilities, particularly at low energies and for lighter isotopes.
This study demonstrates that using variational quantum Monte Carlo with neural-network trial wavefunctions to explicitly treat muons as quantum particles significantly improves the accuracy of predicted muon hyperfine constants compared to standard density functional theory methods that treat muons as fixed classical particles.
This study demonstrates that intermolecular Coulombic decay (ICD) enables a novel collective energy transfer mechanism where multiple photoexcited pyridine molecules funnel energy to ionize a non-absorbing argon spectator atom, offering new insights for light harvesting and biomolecular photoprotection.
This paper presents a dynamical method for measuring the saturation vapor pressures and enthalpies of vaporization of low-volatility liquids across an extended temperature range of -10 to 35°C, validated through experiments on four reference substances.