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 paper demonstrates that for two strongly interacting quantum oscillators coupled to independent baths, non-secular terms in the Redfield master equation can drive the system into a non-Gibbs steady state with significant deviations from Boltzmann statistics when the oscillators are unequally damped, due to bath-induced coherences between nearly-degenerate levels.
This paper reports the successful synthesis of single-layered fluorographdiyne nanosheets up to 60×60 nm² on an Au(111) surface via a selective on-surface 2D covalent polymerization method that combines cobalt catalysis and coronene templating to overcome previous challenges in achieving large, defect-free domains.
This paper introduces TMCgen, a manifold diffusion model that efficiently and accurately generates the three-dimensional geometries of diverse transition metal complexes by focusing on key degrees of freedom such as coordination angles and ligand torsions.
This paper investigates the energy convergence of the Variational Free Complement method using Gaussian-expanded complement functions in the limit where the number of basis functions approaches infinity while the Gaussian expansion length () remains fixed.
By coating photoelectrochemical anodes with chiral organic semiconductors to impose spin-selectivity, researchers successfully suppressed competing hydrogen peroxide formation and enhanced water-splitting efficiency, thereby addressing key stability and overpotential limitations.
This paper demonstrates that dynamic spin processes in chiral molecules can produce different efficiencies in spin-related phenomena for each enantiomer, thereby providing a potential explanation for why nature selected a specific homochirality (such as D-RNA) through interactions with magnetic substrates.
This study demonstrates that photoinduced, spin-polarized charge redistribution within proteins, triggered by site-specific ruthenium photosensitizers and modulated by circularly polarized light, acts as an electrical allosteric signal that significantly alters protein binding affinity and enzymatic activity.
This paper presents a theoretical framework for decomposing the absorption spectra of molecular dimers by analyzing the interplay between Frenkel exciton and charge-transfer states, demonstrating that exciton-CT mixing primarily broadens spectra through energetic splitting rather than individual band widening, and applying this model to successfully interpret the spectrum of a BPEA dimer in solution.
The paper introduces DPA4, a novel SE(3)-equivariant interatomic potential architecture featuring an EMFA SO(2)-equivariant convolution and compiler-friendly training optimizations that achieve state-of-the-art accuracy with significantly reduced parameter counts and training costs, establishing a new accuracy-cost Pareto frontier for large atomistic models.
This paper introduces Langevin Speculative Dynamics (LSD), a distributed and model-agnostic speculative sampling method that accelerates molecular dynamics simulations by 3–9x using a fast draft model and parallel verification without introducing relative error or compromising the accuracy of the target model's distribution.