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 study demonstrates that leveraging the unique dielectric anomalies of water under nano-confinement at carbon-based interfaces enables the creation of a high-energy-density, electrolyte-free "water-only" electrochemical double-layer capacitor that rivals existing batteries and supercapacitors while offering a sustainable energy storage solution.
This paper proposes and demonstrates the feasibility of a statistical model based on a canonical ensemble and the nuclear droplet model for calculating ionisation-cluster size distributions in nanovolumes, specifically addressing scenarios involving low-energy primaries where traditional trajectory models are unsuitable.
This paper establishes a photonic hierarchy of approximations linking theoretical chemistry models to Gaussian boson sampling, demonstrating that for certain molecules like formic acid, simpler sampling from multiple coherent states under the linear coupling approximation can outperform full GBS simulations.
This paper benchmarks universal machine learning interatomic potentials (uMLIPs) against a domain-specific model for supported Cu/AlO nanoparticles, finding that while uMLIPs like MACE-OMAT and MatterSim-v1.0.0-1M can effectively identify stable structures and reproduce molecular dynamics trends without fine-tuning, their significantly higher computational cost remains a limiting factor for large-scale simulations.
This paper introduces a foundational implicit solvent model that distills evolutionary knowledge from the protein language model ESM3 into a graph neural network, enabling accurate and stable molecular dynamics simulations of both folded and intrinsically disordered proteins.
This paper applies the aperiodic defect model (ADM) to calculate the benchmark formation and excitation energies of a negatively charged monovacancy in phosphorene, demonstrating its ability to provide highly accurate, systematically improvable results by avoiding spurious interactions and enabling high-level molecular quantum chemistry methods.
This study reveals that collective many-body electronic polarization, rather than simple charge transfer, drives the spontaneous negative charging of oil droplets in water by creating an asymmetric interfacial electron density and distinct hydrogen-bond motifs at the decane-water interface.
This paper demonstrates a novel method for reconstructing the 3D electron density of tumbling proteins by utilizing ion signatures from Coulomb explosions to determine molecular orientations, achieving angular accuracy and resolution comparable to or better than conventional diffraction-only techniques in single-particle X-ray imaging.
This paper presents a theoretical investigation into the electronic structure and properties of radium monochalcogenides (RaO, RaS, RaSe) and RaO ions using advanced relativistic quantum-chemistry methods, revealing that their large dipole moments and non-diagonal Franck-Condon factors arise from the divalent character of their chemical bonding.
By integrating liquid state theory with deep learning, this paper establishes "dielectrocapillarity" as a rigorous first-principles framework demonstrating how electric field gradients enable exquisite, tunable control over the phase transitions, capillary condensation, and adsorption of polar fluids in confined nanoporous environments.