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 presents an open-source, third-party-free GPU-accelerated Path Integral Molecular Dynamics (PIMD) code that enables efficient, first-principles simulations of large-scale identical particle systems, successfully modeling up to 40,000 bosons and offering a promising solution to the Fermion sign problem for tens of thousands of fermions.
This paper presents a robust, automated methodology that combines hierarchical sparse grid sampling with single-layer sinusoidal neural networks (sinNN) to systematically construct accurate, global, sum-of-products potential energy surfaces capable of achieving spectroscopic precision for high-dimensional quantum dynamics simulations.
This paper presents and benchmarks a computationally efficient relativistic equation-of-motion coupled-cluster method for ionization potentials that incorporates full and partial triples corrections using the X2CAMF Hamiltonian, Cholesky decomposition, and frozen natural spinor truncation to achieve high accuracy (0.01–0.08 eV error) for heavy-element systems at a non-iterative cost.
This paper presents an overview of the chemRIXS instrument at LCLS-II, highlighting how its high-repetition-rate superconducting accelerator and advanced supporting systems enable unprecedented time-resolved soft X-ray spectroscopy studies on dilute solution-phase samples compared to the previous LCLS-I facility.
This study demonstrates that while thermodynamic voltage losses in pressurized alkaline water electrolysis increase with pressure, the concurrent reduction in bubble-induced overpotentials at higher current densities can more than compensate for this penalty, ultimately improving overall efficiency.
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 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 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.
This paper introduces ASTRA, a novel method that leverages guided diffusion models and score-aligned ascent to bypass heuristic limitations in transition state search, enabling the high-precision discovery of diverse reaction pathways across complex molecular systems.
This paper demonstrates that the previously developed imaginary-time multi-electronic-state path integral (MES-PI) formulation naturally captures the geometric phase effect arising from conical intersections, and quantifies its impact on low-temperature thermodynamic properties using an ad hoc GP-excluded construction as a comparison baseline.