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 study demonstrates that ab initio electronic structure calculations for various molecules exhibit Gaussian orthogonal ensemble statistics characteristic of random matrix theory, confirming its universality in describing complex molecular spectra and predicting specific magnetic field dependencies that induce a transition to Gaussian unitary ensemble behavior at extreme scales.
This study establishes a quantitative framework linking molecular geometry to collective lying-standing transition kinetics at organic-inorganic interfaces, demonstrating that diffusion-assisted mechanisms and footprint ratios drive emergent rate laws that cannot be predicted from single-molecule behaviors.
The paper introduces MBD-ML, a pretrained message passing neural network that directly predicts atomic coefficients and polarizabilities from structures to enable efficient, accurate, and seamless integration of many-body dispersion interactions into various electronic structure codes and force fields without intermediate electronic calculations.
This study optimizes room-temperature ozone sensors by demonstrating that Mn doping and specific halide compositions (Br-rich for p-type, Cl-based for n-type) significantly enhance sensitivity and stability, while clarifying the underlying gas interaction mechanisms through combined experimental and atomistic simulation approaches.
This paper presents a new reduced density operator for electronically open molecules that resolves the fermionic partial trace ambiguity by utilizing a common localized orbital basis and explicitly accounting for particle-number non-conserving interactions, thereby generalizing the grand canonical ensemble to allow for fractional electron transfer and explicit environmental occupancy modeling.
This paper demonstrates that structured molecular motion in spin-correlated radical pairs can modulate interradical interactions to enhance magnetosensing precision, pushing performance toward quantum limits even in noisy environments and offering new principles for molecular quantum technologies.
This paper introduces a fluctuating Darcy model to demonstrate that space- and time-dependent porosity fluctuations significantly enhance or modify the hydrodynamic permeability of porous membranes compared to static matrices, offering new insights for optimizing membrane design.
This paper introduces MÅLe, an equivariant machine learning architecture that efficiently predicts Coupled Cluster excitation amplitudes from Hartree-Fock orbitals, demonstrating strong data efficiency, generalization to larger molecules and off-equilibrium geometries, and the ability to accelerate CC convergence.
This study demonstrates that a slightly adjusted classical Density Functional Theory model, validated by Monte Carlo simulations, can successfully predict derivative thermodynamic properties of confined argon, revealing that both isothermal compressibility and thermal expansion coefficients are lower than bulk values and increase with decreasing pore size.
This paper presents a highly stable, eco-friendly, and selective ozone sensor based on lead-free Cs2AgBiBr6 double perovskite, which operates at room temperature with low energy consumption and demonstrates superior performance through both experimental validation and first-principles calculations.