799 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 a novel adiabatic framework demonstrating that tunneling ionization combined with strong-field excitation can significantly enhance ionic excited state population and coherence, offering new avenues for controlling ultrafast electronic dynamics and applications in strong-field chemistry and lasing.
The paper introduces GG-PI, a computationally efficient framework that leverages generative modeling and Gibbs sampling on classical simulation data to accurately recover nuclear quantum effects and transfer across temperatures without retraining, significantly outperforming traditional path integral molecular dynamics.
This paper proposes a heuristically guided, polynomially scalable quantum approach that utilizes scattering-based state preparation, specifically within the context of mergo-association, to efficiently solve chemical simulation problems by generating good initial states for dynamics simulations.
This paper presents a thermodynamically consistent, finite element-based electrolyte solver implemented in FEniCSx that accurately models multicomponent ionic transport by incorporating steric effects, solvation, and pressure coupling, thereby improving physical fidelity and numerical stability over classical frameworks for high-concentration electrochemical systems.
By combining atomic force microscopy with first-principles calculations, this study reveals that subsurface defects in partially reduced CeO(111) break symmetry to dictate the asymmetric orientation of adsorbed water molecules, thereby identifying specific Ce sites as thermodynamically favored centers for catalytic reactivity.
This paper introduces a first-principles semiclassical transition-state theory that successfully describes temperature-dependent spin-exchange collisions between He and Na by revealing a mechanism driven by a compromise between activation energy and hyperfine coupling, offering a computationally efficient alternative to traditional quantum-mechanical scattering methods.
This paper investigates how strong coupling between an effective spin-1/2 system and a low-frequency optical cavity modifies the electronic Zeeman effect through the formation of spin-polariton states, revealing cavity-induced alterations to the electronic g-factor and EPR signatures.
This paper utilizes Photon-resolved Floquet theory to demonstrate that chemical reaction dynamics fundamentally limit spectrophotometric precision, revealing distinct sensitivity regimes and a turnover effect that necessitates accounting for chemical properties when determining ultimate measurement bounds.
This paper presents a fully variational locally scaled self-interaction corrected energy functional that utilizes complex optimal orbitals and a kinetic energy density-based scaling factor to dynamically adjust the correction across different electron density regimes, thereby improving predictions for atomic, molecular, and solid-state systems.
The paper introduces ELECTRA, an equivariant Cartesian tensor network that leverages floating Gaussian orbitals to accurately predict 3D electronic charge densities and significantly accelerate DFT convergence by learning optimal orbital placements in a data-driven manner.