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 introduces "Enhanced Diffusion Sampling," a framework that combines biased steering protocols with exact reweighting to enable diffusion models to efficiently calculate free energies and sample rare molecular events, thereby overcoming the remaining limitations of equilibrium-only diffusion samplers.
Using photoelectron-photoion coincidence momentum imaging in phase-locked intense laser fields, researchers demonstrated that electron recollisional excitation drives the dissociative ionization of OCS, evidenced by distinct energy-dependent asymmetry flips in electron emission for OCS and S channels that correspond to the parent ion's excitation energy.
This study presents a validated C/H/O/N/S chemical network that integrates sulfur kinetics with carbon and nitrogen chemistry through combustion data and ab initio calculations, revealing that C/S coupling significantly alters exoplanet atmospheric abundances and observables, particularly by increasing predicted CS2 levels.
This paper introduces and benchmarks novel initial guesses for quantum nuclei derived from the three-dimensional quantum harmonic oscillator, demonstrating that their isotropic variant significantly improves the convergence and efficiency of multicomponent mean-field nuclear-electronic orbital calculations compared to existing methods.
Inspired by the Hohenberg-Kohn theorem, this paper proposes an operator-centered machine learning framework that uses the external nuclear potential as input to construct hierarchical representations for efficiently modeling molecular properties and learning operator-to-operator maps, such as those for Fock and density matrices.
This paper presents a highly precise and efficient experimental method for determining the ionization energies and work functions of temperature-controlled alkali metal nanoparticles in a beam by combining a stable condensation source, thermalization, tunable photoionization, and automated data analysis using the universal Fowler function.
This study demonstrates that high-resolution photoionization threshold measurements of 7–9 nm sodium and potassium nanoparticles can detect thermal expansion and a distinct melting transition, revealing a melting point suppression of nearly 100 K that aligns with Gibbs-Thomson predictions.
This paper presents a novel reactive coarse-grained force field, nb-CG-ZIF-FF, derived via multiscale methods that successfully models the self-assembly and structural evolution of ZIF-8 by learning tetrahedral connectivity from atomistic benchmarks without explicit connectivity constraints, thereby offering a scalable approach to study MOF formation and dynamics.
This paper demonstrates that for an ensemble of independent finite-speed searchers, the mean fastest first-passage time to a target is bounded below by the minimal ballistic travel time and converges exponentially to this limit as the number of searchers increases, revealing a significant efficiency advantage over Brownian searchers and correcting misconceptions about short-time behavior in diffusive models.
This paper introduces a C++-based next generation of the SIMPSON software package featuring novel capabilities for simulating advanced NMR, EPR, and pulsed DNP experiments, including propagator splitting, pulse transients, and quadrupolar cross terms, while improving computational speed and facilitating community contributions.