1002 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 opt-DDAP, a reformulated density-derived atomic point charge method that leverages automatic differentiation to optimize Gaussian basis parameters and reciprocal-space cutoffs, thereby overcoming the numerical instability and reliance on fixed heuristics of the original approach to produce robust charges for long-range electrostatic modeling.
This paper proposes a computational method and algorithm that models molecular cages as constrained graphs to automatically generate substrate-specific structures by connecting binding patterns into the smallest possible molecular paths, capable of constructing cages with over a hundred atoms.
This perspective paper provides a comprehensive exposition of the exact N-centered ensemble density functional theory formalism for describing both neutral and charged excitations, while proposing three original practical strategies—weight-dependent functional scaling, quasi-degenerate perturbation theory, and generalized quantum embedding—to bridge the gap between exact theory and computational application.
This paper analyzes the stability of quantum Krylov subspace methods and reveals that while they face numerical ill-conditioning in ideal settings, their performance in realistic noisy environments is primarily limited by statistical fluctuations, prompting the introduction of new filtering metrics to reliably assess solution quality without prior knowledge of the true spectrum.
This paper derives a universal shape correction coefficient for the electrophoretic mobility of nearly spherical particles at arbitrary Debye lengths, revealing that only the quadrupolar () component of surface deformation influences mobility at leading order while higher harmonics remain silent, and explicitly acknowledges the use of AI-assisted code generation in the research process.
This study demonstrates that while finite temperatures can completely quench particle transport over high potential barriers at intermediate ranges for both Langevin and Basset-Boussinesq-Oseen (BBO) dynamics, hydrodynamic memory in BBO systems uniquely mitigates this effect by sustaining initial momentum, thereby enabling transport even in regimes where thermal fluctuations would otherwise halt it.
This paper introduces a new algorithm utilizing analytical derivatives within the method of continued fractions to accurately compute eigenvalues for generalized spheroidal wave equations with real and complex parameters, demonstrating its efficacy through applications to quasimolecular systems like , , and .
This paper introduces CHAOS, a large-scale, internally consistent open-access database containing high-accuracy sigma-profiles and diverse quantum-chemical descriptors for over 53,000 molecules, generated via a standardized wB97X-D/def2-TZVP workflow to support advanced molecular modeling and data-driven design across chemistry and materials science.
This paper presents CavOTF, an open-source, parallelized computational package that combines density functional tight-binding with a light-matter Hamiltonian beyond the long-wavelength approximation to simulate on-the-fly vibrational polariton dynamics, demonstrating that while Mulliken charges can approximate linear spectra, they fail to capture non-equilibrium chemical dynamics due to spurious heating.
This paper presents a theoretical model demonstrating that dissolved hydrogen transport, rather than intrinsic catalytic activity, is the primary performance limiter in Liquid Organic Hydrogen Carrier dehydrogenation, revealing distinct kinetic regimes governed by the transition between diffusive release and bubble formation driven by supersaturation and capillarity.