1032 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 presents ADEPT-PolyGraphMT, an integrated framework that combines automated molecular simulations with multi-task, multi-fidelity machine learning to generate a unified dataset of 62,000 polymer property values and achieve robust, scalable prediction of diverse polymer properties across vast chemical spaces.
This paper presents new analytic continuation results for the dynamic structure factor of the uniform electron liquid across a broad temperature range by comparing traditional maximum entropy and sparse Gaussian kernel methods applied to *ab initio* path integral Monte Carlo data, with implications for x-ray Thomson scattering experiments and time-dependent density functional theory.
This paper investigates how ionic valency and size asymmetry influence counterion adsorption near charged surfaces, deriving a generalized Grahame equation and demonstrating that high surface charges and large ionic sizes induce concentration saturation and the formation of stratified layers ordered by valency-to-size ratio, deviating from classical Poisson-Boltzmann predictions.
Using a deep neural network-trained machine learned potential based on advanced density functional theory, this study demonstrates that water's density maximum at 4°C arises from an emergent liquid structure that maintains short-range tetrahedral order while collapsing at intermediate ranges, revealing a more complex mechanism than the conventional mixture of ordered and disordered structures.
This study demonstrates that hyperpolarizing the surrounding proton spin bath via triplet dynamic nuclear polarization suppresses magnetic noise and extends the spin coherence time of photoexcited pentacene molecular qubits by 25%, establishing nuclear spin hyperpolarization as a general, tunable strategy for engineering high-coherence quantum systems.
This paper proposes a spin-filtering variational quantum deflation (sfVQD) scheme that combines a symmetry-preserving ansatz with a shallow quantum phase estimation routine to efficiently suppress spin contamination in NISQ-era excited-state calculations without requiring costly explicit spin evaluations.
This perspective reviews the history, derivation, and broad applications of Fermi's golden rule in chemical physics while clarifying practical ambiguities and discussing recent advances in its generalizations and computational methods.
This paper introduces a computationally efficient, reduced-cost relativistic equation-of-motion coupled-cluster method for double electron attachment that employs the exact two-component Hamiltonian, a state-specific frozen natural spinor basis, and Cholesky decomposition to overcome the prohibitive memory and cost limitations of standard four-component calculations for heavy elements.
This paper demonstrates that advanced classical algorithms, specifically mixed-precision spin-adapted DMRG calculations on NVIDIA Blackwell GPUs, can achieve high-accuracy ground state energies for complex, strongly correlated molecular systems like FeS and FeSH with unprecedented active space sizes, thereby establishing a rigorous classical benchmark necessary to critically evaluate claims of quantum advantage in electronic structure calculations.
This paper introduces a finite-element Delta-Sternheimer approach that integrates atomic orbital basis sets with finite-element grids to compute accurate all-electron RPA correlation energies for polyatomic molecules directly at the complete basis set limit, thereby eliminating the need for conventional extrapolation schemes and providing fully controlled numerical precision for systems like water dimers and the G2 set.