1044 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.
The paper introduces NMRTrans, a novel architecture that models NMR spectra as unordered peak sets and leverages a newly curated large-scale experimental dataset (NMRSpec) to achieve state-of-the-art performance in molecular structure elucidation from experimental spectra.
Using molecular simulations and nonequilibrium rate theory, this study demonstrates that field-induced ion pairing dynamics in concentrated electrolytes deviate from classical Onsager theory due to solvent-mediated pathways and dielectric effects, providing a molecular basis for nonlinear conductivity enhancement.
This paper proposes a stable, projection-based methodology that transforms non-Markovian memory kernels into a system of coupled linear differential equations, using spectral projection to eliminate unstable modes and ensure efficient, long-time convergence in quantum dynamics simulations.
The paper proposes Coarse-Grained Boltzmann Generators (CG-BGs), a framework that combines scalable reduced-order modeling with importance sampling by using a learned potential of mean force to ensure unbiased, exact sampling of large molecular systems.
This paper develops a statistical theory that characterizes the structure of many-particle systems by identifying a local measure of angular redundancy as a universal quantifier of order, linking local particle configurations to macroscopic thermodynamic properties and symmetry.
This paper establishes a formal connection between Coupled-Cluster theory and Green's function methods by demonstrating that the $GW$ approximation is equivalent to a specific EOM-drCCD treatment, ultimately proposing the Extended Coupled-Cluster (ECC) ansatz as a unified framework to bridge these two approaches and facilitate systematically improvable vertex corrections.
This paper introduces an efficient implementation of the linear response localized orbital scaling correction (lrLOSC) method that accurately addresses delocalization errors across a wide range of molecular sizes and types by incorporating critical screening effects and orbital relaxation.
This paper demonstrates that an 8-nanoparticle "kite" optical matter system undergoes 2D pseudorotation driven by N-body forces, showing that these collective interactions allow the structure to maintain stability and undergo continuous rearrangement despite having inter-particle separations that would suggest instability based on simple 2-body physics.
This study uses machine-learning interatomic potentials to demonstrate that water binding energy distributions on interstellar dust grains are highly dependent on both the underlying substrate material and the ice's structural morphology (amorphous vs. crystalline), particularly at submonolayer coverages.
This paper introduces an extension of Fokker–Planck Score Learning (FPSL) that enables efficient, scalable, and data-efficient reconstruction of multidimensional free-energy landscapes from non-equilibrium molecular dynamics simulations by learning smooth score functions rather than relying on computationally expensive grid-based density estimations.